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=49970
bylaska@archive.emsl.pnl.gov:chemdb2/73/6/nwchemarrows.out-348054-2019-4-1-17:37:2
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 93015 ########################
#
# NWChemJobId: 5c923d6449db988cf1429d32
#
# NWChem Input Generation (tnt_submit5) - The current time is Wed Mar 20 06:17:13 2019
# - adding tag osmiles:c1cc(cc(c1)Cl)C(=O)O:osmiles to input deck.
#
# - pubchem_synonyms = ['3-chlorobenzoic acid', '535-80-8', 'm-chlorobenzoic acid', 'Benzoic acid, 3-chloro-', 'Benzoic acid, m-chloro-', '3-chlorobenzoicacid', '3-chloro-benzoic acid', 'm-chlorobenzoate', 'Acido m-clorobenzoico', 'UNII-02UOJ7064K', 'MCB
#
# - queue_number = 93015
# - mformula = C7Cl1H5O2
# - name = O=C(O)c1cccc(Cl)c1
# - smiles = c1cc(cc(c1)Cl)C(=O)O
# - csmiles = Clc1cccc(c1)C(=O)O
# - InChI = InChI=1S/C7H5ClO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)
# - InChIKey = LULAYUGMBFYYEX-UHFFFAOYSA-N
# - pubchem_cid = 447
# - pubchem_smiles = C1=CC(=CC(=C1)Cl)C(=O)O
# - pubchem_iupac = 3-chlorobenzoic acid
# - pubchem_synonym0 = 3-chlorobenzoic acid
# - 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 = 0
# - mult = 1
# - babel gen. xyz = True
# - cactus gen. xyz = False
# - bonds rotated = False
# - machine = Shirky
# - emailresults =
#
# - twirl webpage = TwirlMol Link
# - image webpage = GIF Image Link
# - nmrdb webpage = 1H NMR prediction
# - nmrdb webpage = 13C NMR prediction
# - nmrdb webpage = COSY prediction
# - nmrdb webpage = HSQC/HMBC prediction
#
#
#
# O H
#
#
#
# | | |
# | | |
# | | |
# | | |
# | | |
# | | |
# H |_| __ Cl
# \_ __/ \_ _/ \_ _/
# \_ __/ \__ __/ __ \__ _/
# \ __/ \_ __/ __/ \__ _/
# \_ _/ _/ \_ _/
# O \_/ _/ \__
# | |
# | | |
# | | |
# | | |
# | | |
# | | |
# | | |
# | | |
# |_ __ _
# _/ \_ \__ _/\_
# _/ \__ \_ __/ \_
# _/ \__ \_ __/ \_
# _/ \_ _/ \_
# H / \__/ \ H
# |
# |
# |
# |
# |
# |
# |
#
#
# H
#
#
#
#
#
title "swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky "
#vtag= osmiles:c1cc(cc(c1)Cl)C(=O)O:osmiles
echo
start dft-b3lyp-C7Cl1H5O2-93015
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym
C -0.80808 1.17596 -0.06721
C 0.58133 1.28122 -0.14966
C 1.36916 0.12232 -0.12083
C 0.77027 -1.13868 -0.04175
C -0.61654 -1.23182 0.04027
C -1.40665 -0.08147 0.03321
Cl -1.36421 -2.77693 0.15209
C 2.84418 0.19345 -0.21291
O 3.50770 -0.59593 -0.86021
O 3.37398 1.18415 0.53396
H -1.42743 2.07000 -0.09463
H 1.03399 2.26325 -0.26777
H 1.38457 -2.03670 -0.04610
H -2.48981 -0.15992 0.09307
H 2.74721 1.62314 1.13863
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 1.635000 1.635000 1.635000 1.635000 1.635000 1.635000 1.750000 2.096000 1.576000 1.576000 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-C7Cl1H5O2-93015.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-C7Cl1H5O2-93015.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 93015 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 6.8
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2015
Pacific Northwest National Laboratory
Battelle Memorial Institute
NWChem is an open-source computational chemistry package
distributed under the terms of the
Educational Community License (ECL) 2.0
A copy of the license is included with this distribution
in the LICENSE.TXT file
ACKNOWLEDGMENT
--------------
This software and its documentation were developed at the
EMSL at Pacific Northwest National Laboratory, a multiprogram
national laboratory, operated for the U.S. Department of Energy
by Battelle under Contract Number DE-AC05-76RL01830. Support
for this work was provided by the Department of Energy Office
of Biological and Environmental Research, Office of Basic
Energy Sciences, and the Office of Advanced Scientific Computing.
Job information
---------------
hostname = arrow16
program = /home/bylaska/bin/nwchem
date = Mon Apr 1 11:52:08 2019
compiled = Fri_Dec_08_22:39:25_2017
source = /home/bylaska/nwchem-releases/nwchem
nwchem branch = Development
nwchem revision = 29635
ga revision = N/A
input = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw
prefix = dft-b3lyp-C7Cl1H5O2-93015.
data base = /home/bylaska/Projects/Work/RUNARROWS/dft-b3lyp-C7Cl1H5O2-93015.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=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
--------------------------------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.42698525 1.63616500 -0.03827813
2 C 6.0000 -0.03757525 1.74142500 -0.12072813
3 C 6.0000 0.75025475 0.58252500 -0.09189813
4 C 6.0000 0.15136475 -0.67847500 -0.01281813
5 C 6.0000 -1.23544525 -0.77161500 0.06920188
6 C 6.0000 -2.02555525 0.37873500 0.06214188
7 Cl 17.0000 -1.98311525 -2.31672500 0.18102188
8 C 6.0000 2.22527475 0.65365500 -0.18397813
9 O 8.0000 2.88879475 -0.13572500 -0.83127813
10 O 8.0000 2.75507475 1.64435500 0.56289188
11 H 1.0000 -2.04633525 2.53020500 -0.06569813
12 H 1.0000 0.41508475 2.72345500 -0.23883813
13 H 1.0000 0.76566475 -1.57649500 -0.01716813
14 H 1.0000 -3.10871525 0.30028500 0.12200188
15 H 1.0000 2.12830475 2.08334500 1.16756188
Atomic Mass
-----------
C 12.000000
Cl 34.968850
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 550.7923840367
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 1.39583
2 Stretch 1 6 1.39625
3 Stretch 1 11 1.08796
4 Stretch 2 3 1.40163
5 Stretch 2 12 1.08777
6 Stretch 3 4 1.39823
7 Stretch 3 8 1.47960
8 Stretch 4 5 1.39235
9 Stretch 4 13 1.08804
10 Stretch 5 6 1.39557
11 Stretch 5 7 1.72014
12 Stretch 6 14 1.08765
13 Stretch 8 9 1.21753
14 Stretch 8 10 1.34907
15 Stretch 10 15 0.97528
16 Bend 1 2 3 119.73121
17 Bend 1 2 12 119.25634
18 Bend 1 6 5 119.99916
19 Bend 1 6 14 119.72564
20 Bend 2 1 6 119.92658
21 Bend 2 1 11 120.21203
22 Bend 2 3 4 120.40363
23 Bend 2 3 8 121.28621
24 Bend 3 2 12 120.98301
25 Bend 3 4 5 119.35872
26 Bend 3 4 13 120.15229
27 Bend 3 8 9 123.03852
28 Bend 3 8 10 113.10073
29 Bend 4 3 8 118.28576
30 Bend 4 5 6 120.56148
31 Bend 4 5 7 119.79137
32 Bend 5 4 13 120.48892
33 Bend 5 6 14 120.27072
34 Bend 6 1 11 119.85610
35 Bend 6 5 7 119.64714
36 Bend 8 10 15 114.92337
37 Bend 9 8 10 123.80931
38 Torsion 1 2 3 4 1.50859
39 Torsion 1 2 3 8 179.68077
40 Torsion 1 6 5 4 0.50155
41 Torsion 1 6 5 7 -179.52838
42 Torsion 2 1 6 5 -0.51299
43 Torsion 2 1 6 14 -179.74456
44 Torsion 2 3 4 5 -1.51748
45 Torsion 2 3 4 13 178.38464
46 Torsion 2 3 8 9 -139.94114
47 Torsion 2 3 8 10 42.57897
48 Torsion 3 2 1 6 -0.48501
49 Torsion 3 2 1 11 -179.64705
50 Torsion 3 4 5 6 0.51143
51 Torsion 3 4 5 7 -179.45861
52 Torsion 3 8 10 15 9.40334
53 Torsion 4 3 2 12 -176.50310
54 Torsion 4 3 8 9 38.26865
55 Torsion 4 3 8 10 -139.21123
56 Torsion 4 5 6 14 179.72889
57 Torsion 5 4 3 8 -179.74367
58 Torsion 5 6 1 11 178.65206
59 Torsion 6 1 2 12 177.56116
60 Torsion 6 5 4 13 -179.39036
61 Torsion 7 5 4 13 0.63961
62 Torsion 7 5 6 14 -0.30103
63 Torsion 8 3 2 12 1.66908
64 Torsion 8 3 4 13 0.15845
65 Torsion 9 8 10 15 -168.05406
66 Torsion 11 1 2 12 -1.60088
67 Torsion 11 1 6 14 -0.57952
XYZ format geometry
-------------------
15
geometry
C -1.42698525 1.63616500 -0.03827813
C -0.03757525 1.74142500 -0.12072813
C 0.75025475 0.58252500 -0.09189813
C 0.15136475 -0.67847500 -0.01281813
C -1.23544525 -0.77161500 0.06920188
C -2.02555525 0.37873500 0.06214188
Cl -1.98311525 -2.31672500 0.18102188
C 2.22527475 0.65365500 -0.18397813
O 2.88879475 -0.13572500 -0.83127813
O 2.75507475 1.64435500 0.56289188
H -2.04633525 2.53020500 -0.06569813
H 0.41508475 2.72345500 -0.23883813
H 0.76566475 -1.57649500 -0.01716813
H -3.10871525 0.30028500 0.12200188
H 2.12830475 2.08334500 1.16756188
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.63773 | 1.39583
3 C | 2 C | 2.64869 | 1.40163
4 C | 3 C | 2.64227 | 1.39823
5 C | 4 C | 2.63116 | 1.39235
6 C | 1 C | 2.63852 | 1.39625
6 C | 5 C | 2.63725 | 1.39557
7 Cl | 5 C | 3.25059 | 1.72014
8 C | 3 C | 2.79604 | 1.47960
9 O | 8 C | 2.30080 | 1.21753
10 O | 8 C | 2.54937 | 1.34907
11 H | 1 C | 2.05594 | 1.08796
12 H | 2 C | 2.05558 | 1.08777
13 H | 4 C | 2.05609 | 1.08804
14 H | 6 C | 2.05535 | 1.08765
15 H | 10 O | 1.84302 | 0.97528
------------------------------------------------------------------------------
number of included internuclear distances: 15
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 6 C | 119.93
2 C | 1 C | 11 H | 120.21
6 C | 1 C | 11 H | 119.86
1 C | 2 C | 3 C | 119.73
1 C | 2 C | 12 H | 119.26
3 C | 2 C | 12 H | 120.98
2 C | 3 C | 4 C | 120.40
2 C | 3 C | 8 C | 121.29
4 C | 3 C | 8 C | 118.29
3 C | 4 C | 5 C | 119.36
3 C | 4 C | 13 H | 120.15
5 C | 4 C | 13 H | 120.49
4 C | 5 C | 6 C | 120.56
4 C | 5 C | 7 Cl | 119.79
6 C | 5 C | 7 Cl | 119.65
1 C | 6 C | 5 C | 120.00
1 C | 6 C | 14 H | 119.73
5 C | 6 C | 14 H | 120.27
3 C | 8 C | 9 O | 123.04
3 C | 8 C | 10 O | 113.10
9 O | 8 C | 10 O | 123.81
8 C | 10 O | 15 H | 114.92
------------------------------------------------------------------------------
number of included internuclear angles: 22
==============================================================================
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
----------------------------
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
Variables with the same non-blank name are constrained to be equal
Using diagonal initial Hessian
Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10
--------
Step 0
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.42698525 1.63616500 -0.03827813
2 C 6.0000 -0.03757525 1.74142500 -0.12072813
3 C 6.0000 0.75025475 0.58252500 -0.09189813
4 C 6.0000 0.15136475 -0.67847500 -0.01281813
5 C 6.0000 -1.23544525 -0.77161500 0.06920188
6 C 6.0000 -2.02555525 0.37873500 0.06214188
7 Cl 17.0000 -1.98311525 -2.31672500 0.18102188
8 C 6.0000 2.22527475 0.65365500 -0.18397813
9 O 8.0000 2.88879475 -0.13572500 -0.83127813
10 O 8.0000 2.75507475 1.64435500 0.56289188
11 H 1.0000 -2.04633525 2.53020500 -0.06569813
12 H 1.0000 0.41508475 2.72345500 -0.23883813
13 H 1.0000 0.76566475 -1.57649500 -0.01716813
14 H 1.0000 -3.10871525 0.30028500 0.12200188
15 H 1.0000 2.12830475 2.08334500 1.16756188
Atomic Mass
-----------
C 12.000000
Cl 34.968850
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 550.7923840367
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 0.0000000000 -0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
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 : 15
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 348
number of shells: 144
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
Cl 1.00 88 17.0 590
O 0.60 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 754
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 : 8.10207E-07
Largest S eigenvalue : 7.47424E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
8.10D-07 2.35D-06 5.31D-06 7.47D-06
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -875.21653511
Non-variational initial energy
------------------------------
Total energy = -881.142017
1-e energy = -2292.703157
2-e energy = 860.768756
HOMO = -0.283178
LUMO = -0.050340
Time after variat. SCF: 21.0
Time prior to 1st pass: 21.0
Grid integrated density: 79.996597336561
Requested integration accuracy: 0.10E-05
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250070
Stack Space remaining (MW): 62.26 62256996
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -880.0140469771 -1.43D+03 7.48D+00 3.41D+00 44.6
Grid integrated density: 80.000162901023
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 2 -876.6972182039 3.32D+00 7.46D+00 1.83D+01 71.4
d= 0,ls=0.0,diis 3 -880.4062735943 -3.71D+00 3.71D-02 1.61D+00 94.8
d= 0,ls=0.0,diis 4 -880.5377683755 -1.31D-01 1.02D-02 4.28D-01 118.1
d= 0,ls=0.0,diis 5 -880.5687714811 -3.10D-02 1.80D-03 8.50D-02 141.4
Resetting Diis
d= 0,ls=0.0,diis 6 -880.5764453778 -7.67D-03 3.43D-04 4.67D-03 166.1
d= 0,ls=0.0,diis 7 -880.5768214887 -3.76D-04 3.81D-04 1.78D-03 190.8
d= 0,ls=0.0,diis 8 -880.5761738166 6.48D-04 1.75D-04 6.65D-03 216.5
d= 0,ls=0.0,diis 9 -880.5770424869 -8.69D-04 1.44D-05 5.64D-05 239.9
d= 0,ls=0.0,diis 10 -880.5770489328 -6.45D-06 4.20D-06 1.67D-06 264.6
d= 0,ls=0.0,diis 11 -880.5770490350 -1.02D-07 1.59D-06 5.35D-07 289.2
Total DFT energy = -880.577049035032
One electron energy = -2298.874371618044
Coulomb energy = 952.803911723094
Exchange-Corr. energy = -85.298973176801
Nuclear repulsion energy = 550.792384036719
Numeric. integr. density = 80.000019688332
Total iterative time = 268.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.015722D+02
MO Center= -2.0D+00, -2.3D+00, 1.8D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.653933 7 Cl s 175 0.411634 7 Cl s
Vector 2 Occ=2.000000D+00 E=-1.919485D+01
MO Center= 2.8D+00, 1.6D+00, 5.6D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.552683 10 O s 271 0.463343 10 O s
279 0.034590 10 O s
Vector 3 Occ=2.000000D+00 E=-1.913151D+01
MO Center= 2.9D+00, -1.4D-01, -8.3D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.552666 9 O s 242 0.463408 9 O s
250 0.038731 9 O s
Vector 4 Occ=2.000000D+00 E=-1.032808D+01
MO Center= 2.2D+00, 6.5D-01, -1.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.565313 8 C s 213 0.453016 8 C s
221 0.064066 8 C s 217 0.032906 8 C s
Vector 5 Occ=2.000000D+00 E=-1.026468D+01
MO Center= -1.2D+00, -7.7D-01, 6.9D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565246 5 C s 118 0.452810 5 C s
126 0.049960 5 C s 130 -0.043396 5 C s
122 0.035596 5 C s 72 0.033182 3 C s
Vector 6 Occ=2.000000D+00 E=-1.022423D+01
MO Center= 7.5D-01, 5.8D-01, -9.2D-02, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564409 3 C s 60 0.451964 3 C s
68 0.052802 3 C s 72 -0.049402 3 C s
64 0.035757 3 C s 14 0.026475 1 C s
Vector 7 Occ=2.000000D+00 E=-1.021757D+01
MO Center= -1.4D-01, 1.7D+00, -1.1D-01, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.544444 2 C s 31 0.436158 2 C s
1 0.145357 1 C s 2 0.116541 1 C s
39 0.044511 2 C s 35 0.037394 2 C s
146 0.036375 6 C s 130 -0.029391 5 C s
147 0.029271 6 C s
Vector 8 Occ=2.000000D+00 E=-1.021675D+01
MO Center= -1.8D+00, 8.2D-01, 2.4D-02, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.455237 6 C s 147 0.364752 6 C s
1 0.314569 1 C s 2 0.252100 1 C s
30 -0.114406 2 C s 31 -0.091509 2 C s
155 0.045532 6 C s 130 0.028656 5 C s
151 0.027962 6 C s 10 0.025437 1 C s
Vector 9 Occ=2.000000D+00 E=-1.021617D+01
MO Center= -1.6D+00, 1.2D+00, -5.9D-03, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.446217 1 C s 2 0.357473 1 C s
146 -0.332931 6 C s 147 -0.266701 6 C s
30 -0.096959 2 C s 31 -0.077675 2 C s
10 0.043990 1 C s 72 0.042609 3 C s
14 -0.035983 1 C s 155 -0.033044 6 C s
Vector 10 Occ=2.000000D+00 E=-1.021601D+01
MO Center= 1.5D-01, -6.8D-01, -1.3D-02, r^2= 3.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564626 4 C s 89 0.452317 4 C s
97 0.044720 4 C s 93 0.037485 4 C s
14 -0.031744 1 C s
Vector 11 Occ=2.000000D+00 E=-9.487179D+00
MO Center= -2.0D+00, -2.3D+00, 1.8D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.612123 7 Cl s 177 0.500709 7 Cl s
176 -0.327270 7 Cl s 175 -0.121770 7 Cl s
Vector 12 Occ=2.000000D+00 E=-7.251565D+00
MO Center= -2.0D+00, -2.3D+00, 1.8D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 1.107510 7 Cl py 181 0.537171 7 Cl px
185 0.299506 7 Cl py 184 0.145268 7 Cl px
183 -0.079432 7 Cl pz 188 0.047452 7 Cl py
Vector 13 Occ=2.000000D+00 E=-7.242002D+00
MO Center= -2.0D+00, -2.3D+00, 1.8D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.230360 7 Cl pz 186 0.332590 7 Cl pz
181 0.079533 7 Cl px 189 0.052049 7 Cl pz
182 0.049667 7 Cl py
Vector 14 Occ=2.000000D+00 E=-7.241519D+00
MO Center= -2.0D+00, -2.3D+00, 1.8D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 1.107955 7 Cl px 182 -0.540957 7 Cl py
184 0.299506 7 Cl px 185 -0.146234 7 Cl py
183 -0.049783 7 Cl pz 187 0.046772 7 Cl px
Vector 15 Occ=2.000000D+00 E=-1.119813D+00
MO Center= 2.6D+00, 1.2D+00, 2.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 0.439614 10 O s 279 0.270688 10 O s
246 0.217986 9 O s 217 0.215033 8 C s
271 -0.147431 10 O s 250 0.122204 9 O s
221 0.097429 8 C s 270 -0.095629 10 O s
213 -0.093643 8 C s 242 -0.073927 9 O s
Vector 16 Occ=2.000000D+00 E=-1.037838D+00
MO Center= 2.6D+00, 4.8D-01, -3.3D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 0.433105 9 O s 250 0.297477 9 O s
275 -0.284855 10 O s 279 -0.179349 10 O s
242 -0.148040 9 O s 217 0.116369 8 C s
219 -0.100408 8 C py 241 -0.096087 9 O s
271 0.095348 10 O s 215 -0.083829 8 C py
Vector 17 Occ=2.000000D+00 E=-9.215180D-01
MO Center= -1.2D+00, -7.4D-01, 6.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.382448 7 Cl s 122 0.272278 5 C s
178 -0.217633 7 Cl s 93 0.185576 4 C s
151 0.178901 6 C s 180 0.149958 7 Cl s
35 0.123024 2 C s 177 -0.120213 7 Cl s
64 0.118012 3 C s 126 0.115682 5 C s
Vector 18 Occ=2.000000D+00 E=-8.686622D-01
MO Center= -8.4D-01, -2.6D-01, 2.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.435053 7 Cl s 178 -0.245783 7 Cl s
64 -0.222662 3 C s 35 -0.215576 2 C s
180 0.183728 7 Cl s 6 -0.180389 1 C s
177 -0.136004 7 Cl s 196 0.126755 7 Cl s
93 -0.097494 4 C s 97 -0.089165 4 C s
Vector 19 Occ=2.000000D+00 E=-7.959260D-01
MO Center= -5.3D-01, 5.6D-01, -2.3D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.264487 6 C s 6 0.254946 1 C s
64 -0.254497 3 C s 93 -0.203152 4 C s
155 0.103397 6 C s 147 -0.098865 6 C s
217 -0.097291 8 C s 60 0.095116 3 C s
2 -0.093074 1 C s 10 0.090356 1 C s
Vector 20 Occ=2.000000D+00 E=-7.646709D-01
MO Center= -7.0D-01, 3.7D-02, 4.6D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.329238 7 Cl s 35 0.269222 2 C s
122 -0.232449 5 C s 93 -0.218046 4 C s
178 -0.183087 7 Cl s 180 0.151709 7 Cl s
6 0.119471 1 C s 151 -0.119189 6 C s
196 0.110777 7 Cl s 97 -0.108710 4 C s
Vector 21 Occ=2.000000D+00 E=-6.814406D-01
MO Center= 5.5D-01, 7.1D-01, 9.0D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.261293 8 C s 151 0.218969 6 C s
93 -0.164871 4 C s 246 -0.135381 9 O s
64 0.126744 3 C s 35 -0.125244 2 C s
250 -0.119258 9 O s 277 -0.109112 10 O py
65 0.107979 3 C px 275 -0.104393 10 O s
Vector 22 Occ=2.000000D+00 E=-6.400169D-01
MO Center= 6.2D-01, 9.5D-01, 1.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.205110 1 C s 93 0.154917 4 C s
277 -0.155001 10 O py 278 -0.144074 10 O pz
217 0.120296 8 C s 340 -0.117701 15 H s
273 -0.105511 10 O py 151 -0.104174 6 C s
153 0.098061 6 C py 274 -0.098263 10 O pz
Vector 23 Occ=2.000000D+00 E=-6.355622D-01
MO Center= 2.9D-01, 6.7D-01, 1.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.224257 5 C s 35 0.188878 2 C s
179 -0.148160 7 Cl s 6 -0.132349 1 C s
278 -0.131485 10 O pz 277 -0.117078 10 O py
94 -0.107142 4 C px 66 0.104523 3 C py
153 -0.103282 6 C py 218 0.099389 8 C px
Vector 24 Occ=2.000000D+00 E=-5.711145D-01
MO Center= -1.3D-03, 4.4D-01, -9.0D-03, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.161421 3 C px 179 -0.159026 7 Cl s
122 0.137764 5 C s 37 0.136867 2 C py
95 -0.125493 4 C py 217 0.125741 8 C s
180 -0.117794 7 Cl s 61 0.112132 3 C px
191 0.112268 7 Cl py 218 -0.111054 8 C px
Vector 25 Occ=2.000000D+00 E=-5.235617D-01
MO Center= -5.2D-01, 4.8D-01, -1.8D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.173155 6 C px 330 -0.150324 14 H s
217 0.130657 8 C s 6 0.128727 1 C s
148 0.123423 6 C px 122 0.122072 5 C s
329 -0.121370 14 H s 93 -0.111830 4 C s
151 -0.111096 6 C s 94 -0.104732 4 C px
Vector 26 Occ=2.000000D+00 E=-5.103173D-01
MO Center= -2.7D-01, 4.6D-01, -3.8D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.167403 6 C py 66 0.163717 3 C py
123 0.160239 5 C px 36 0.145307 2 C px
7 -0.137006 1 C px 94 -0.135795 4 C px
62 0.115355 3 C py 149 0.115303 6 C py
119 0.112565 5 C px 32 0.101802 2 C px
Vector 27 Occ=2.000000D+00 E=-4.777307D-01
MO Center= -8.6D-01, 4.6D-02, 8.5D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.226791 7 Cl py 182 -0.159641 7 Cl py
64 0.150439 3 C s 124 -0.133473 5 C py
8 0.129495 1 C py 180 -0.127045 7 Cl s
188 0.120040 7 Cl py 151 -0.113955 6 C s
37 -0.108796 2 C py 179 -0.108113 7 Cl s
Vector 28 Occ=2.000000D+00 E=-4.737013D-01
MO Center= 2.4D+00, 5.5D-01, -2.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.211617 8 C pz 250 0.191499 9 O s
248 -0.186582 9 O py 246 0.172706 9 O s
277 -0.160739 10 O py 216 0.144528 8 C pz
247 0.141046 9 O px 281 -0.139531 10 O py
252 -0.138378 9 O py 244 -0.130909 9 O py
Vector 29 Occ=2.000000D+00 E=-4.622249D-01
MO Center= -2.0D-01, 1.8D-01, -9.0D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.160462 7 Cl py 124 -0.143228 5 C py
8 -0.131467 1 C py 300 -0.128381 11 H s
95 -0.123375 4 C py 37 -0.117822 2 C py
190 0.118411 7 Cl px 182 -0.109957 7 Cl py
250 -0.108692 9 O s 320 0.105565 13 H s
Vector 30 Occ=2.000000D+00 E=-4.557790D-01
MO Center= 1.5D+00, 3.6D-01, -2.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.206122 1 C s 249 -0.190405 9 O pz
278 -0.150830 10 O pz 219 0.149987 8 C py
250 0.150451 9 O s 253 -0.141109 9 O pz
225 -0.138459 8 C s 245 -0.133006 9 O pz
44 0.126292 2 C px 282 -0.122477 10 O pz
Vector 31 Occ=2.000000D+00 E=-4.222679D-01
MO Center= -4.9D-01, -1.4D-01, 4.5D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.215914 7 Cl pz 125 0.190735 5 C pz
154 0.136294 6 C pz 183 -0.135290 7 Cl pz
96 0.126302 4 C pz 121 0.120950 5 C pz
129 0.120821 5 C pz 195 0.112235 7 Cl pz
9 0.100587 1 C pz 189 0.099554 7 Cl pz
Vector 32 Occ=2.000000D+00 E=-4.153796D-01
MO Center= 1.2D-01, 9.1D-01, 1.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 0.226968 10 O px 280 0.177196 10 O px
152 0.165340 6 C px 272 0.157080 10 O px
130 0.151373 5 C s 72 -0.145766 3 C s
279 0.143851 10 O s 36 0.134649 2 C px
7 -0.128108 1 C px 330 -0.120566 14 H s
Vector 33 Occ=2.000000D+00 E=-3.942967D-01
MO Center= -2.3D-02, 3.4D-01, -4.7D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 -0.121319 13 H s 218 -0.118113 8 C px
190 0.117271 7 Cl px 123 0.116093 5 C px
248 -0.113081 9 O py 276 0.111985 10 O px
94 -0.108599 4 C px 36 -0.105924 2 C px
152 -0.105283 6 C px 7 0.104560 1 C px
Vector 34 Occ=2.000000D+00 E=-3.919615D-01
MO Center= 2.3D-01, 5.1D-01, 7.5D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.172622 7 Cl py 276 -0.172110 10 O px
66 -0.150614 3 C py 280 -0.142790 10 O px
225 -0.137839 8 C s 95 0.136919 4 C py
159 0.122171 6 C s 182 -0.119650 7 Cl py
272 -0.119591 10 O px 8 -0.118415 1 C py
Vector 35 Occ=2.000000D+00 E=-3.605877D-01
MO Center= -7.8D-01, -4.1D-01, 8.9D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.384046 7 Cl pz 183 -0.237841 7 Cl pz
72 0.232494 3 C s 195 0.233254 7 Cl pz
189 0.178404 7 Cl pz 38 -0.159526 2 C pz
67 -0.128899 3 C pz 9 -0.126000 1 C pz
42 -0.121157 2 C pz 130 -0.115313 5 C s
Vector 36 Occ=2.000000D+00 E=-3.405724D-01
MO Center= 2.4D+00, 6.6D-01, -1.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.787543 3 C s 14 -0.443946 1 C s
130 -0.375686 5 C s 44 -0.320094 2 C px
249 -0.240365 9 O pz 278 0.211132 10 O pz
102 -0.204480 4 C px 253 -0.198160 9 O pz
277 -0.193891 10 O py 282 0.194238 10 O pz
Vector 37 Occ=2.000000D+00 E=-3.337699D-01
MO Center= -1.8D+00, -2.1D+00, 1.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.481680 7 Cl px 193 0.324635 7 Cl px
181 -0.301598 7 Cl px 191 -0.238976 7 Cl py
187 0.229921 7 Cl px 14 -0.215501 1 C s
72 0.189024 3 C s 194 -0.160672 7 Cl py
182 0.149739 7 Cl py 188 -0.114165 7 Cl py
Vector 38 Occ=2.000000D+00 E=-3.039976D-01
MO Center= 1.3D+00, 3.3D-01, -3.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.254941 9 O px 251 0.229030 9 O px
243 0.176773 9 O px 248 0.151009 9 O py
252 0.131884 9 O py 9 -0.128385 1 C pz
154 -0.122597 6 C pz 65 0.113938 3 C px
96 0.110685 4 C pz 67 0.108103 3 C pz
Vector 39 Occ=2.000000D+00 E=-2.850874D-01
MO Center= 7.1D-01, 2.7D-01, -2.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.234272 9 O px 251 0.212655 9 O px
72 -0.187697 3 C s 96 -0.169808 4 C pz
67 -0.167098 3 C pz 243 0.162460 9 O px
9 0.153371 1 C pz 154 0.151030 6 C pz
14 0.138032 1 C s 100 -0.136228 4 C pz
Vector 40 Occ=2.000000D+00 E=-2.738022D-01
MO Center= -9.5D-01, -2.8D-01, 3.5D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.314924 7 Cl pz 195 0.231051 7 Cl pz
38 0.200255 2 C pz 125 -0.200296 5 C pz
183 -0.191451 7 Cl pz 42 0.180853 2 C pz
129 -0.169130 5 C pz 189 0.147369 7 Cl pz
34 0.132707 2 C pz 154 -0.132766 6 C pz
Vector 41 Occ=0.000000D+00 E=-7.203244D-02
MO Center= 2.1D-01, 4.9D-01, -8.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.351166 3 C pz 162 0.326458 6 C pz
158 0.281535 6 C pz 72 0.261481 3 C s
71 0.259325 3 C pz 130 -0.207515 5 C s
154 0.202512 6 C pz 67 0.197452 3 C pz
46 -0.193922 2 C pz 42 -0.181275 2 C pz
Vector 42 Occ=0.000000D+00 E=-5.200230D-02
MO Center= -5.7D-01, 4.9D-01, 5.6D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -0.419270 2 C pz 17 0.405540 1 C pz
133 -0.399434 5 C pz 104 0.346482 4 C pz
13 0.314415 1 C pz 129 -0.310416 5 C pz
100 0.293128 4 C pz 42 -0.287833 2 C pz
125 -0.221179 5 C pz 9 0.212798 1 C pz
Vector 43 Occ=0.000000D+00 E=-2.626262D-02
MO Center= 4.1D-01, 2.4D+00, 8.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 1.494425 8 C s 302 -1.428631 11 H s
132 1.378914 5 C py 15 -1.203662 1 C px
196 1.119350 7 Cl s 43 1.109549 2 C s
73 -1.081754 3 C px 312 -1.049903 12 H s
342 -0.895066 15 H s 159 -0.746515 6 C s
Vector 44 Occ=0.000000D+00 E=-6.644239D-03
MO Center= -1.7D+00, 1.7D+00, 4.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.351367 3 C s 130 -2.336627 5 C s
302 2.237883 11 H s 332 2.093469 14 H s
160 1.508088 6 C px 14 -1.427116 1 C s
16 -1.285755 1 C py 342 -0.955487 15 H s
225 -0.945051 8 C s 45 0.881867 2 C py
Vector 45 Occ=0.000000D+00 E= 1.889818D-03
MO Center= -9.0D-01, -1.2D+00, 1.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 5.328766 7 Cl s 132 3.995727 5 C py
131 1.868491 5 C px 72 -1.630511 3 C s
198 1.538756 7 Cl py 225 1.236472 8 C s
160 -1.223695 6 C px 16 0.993160 1 C py
43 -0.962781 2 C s 74 0.903779 3 C py
Vector 46 Occ=0.000000D+00 E= 5.507550D-03
MO Center= -8.4D-01, 1.8D-01, 2.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.979159 3 C s 130 -3.708420 5 C s
196 -3.205316 7 Cl s 132 -3.126067 5 C py
225 -2.664419 8 C s 332 2.619558 14 H s
160 2.571073 6 C px 14 2.500422 1 C s
322 2.349011 13 H s 312 -2.280103 12 H s
Vector 47 Occ=0.000000D+00 E= 1.509079D-02
MO Center= -7.1D-02, -6.2D-02, -5.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.513862 5 C s 14 -3.210448 1 C s
196 -2.867579 7 Cl s 322 -1.759617 13 H s
312 1.732010 12 H s 302 1.342084 11 H s
45 -1.255951 2 C py 103 -1.136684 4 C py
74 1.037065 3 C py 198 -1.013105 7 Cl py
Vector 48 Occ=0.000000D+00 E= 2.078441D-02
MO Center= 2.2D-02, 4.0D-01, -1.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.934638 1 C s 72 -4.043141 3 C s
322 3.509977 13 H s 312 3.409769 12 H s
103 2.848427 4 C py 332 -2.753501 14 H s
132 -2.708732 5 C py 45 -2.521874 2 C py
196 -2.497998 7 Cl s 160 -2.428870 6 C px
Vector 49 Occ=0.000000D+00 E= 3.236064D-02
MO Center= -1.4D+00, 1.4D+00, 1.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 5.780519 11 H s 332 -4.380229 14 H s
14 4.122411 1 C s 16 -4.015544 1 C py
312 -3.962198 12 H s 103 3.399453 4 C py
15 3.370047 1 C px 72 -3.370863 3 C s
160 -3.259054 6 C px 322 3.227908 13 H s
Vector 50 Occ=0.000000D+00 E= 4.311779D-02
MO Center= -5.9D-01, -6.3D-02, -7.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.105543 5 C py 196 3.775546 7 Cl s
130 -3.419463 5 C s 14 -3.206215 1 C s
72 2.902557 3 C s 15 -2.832098 1 C px
159 -2.681028 6 C s 73 -2.376885 3 C px
225 2.140124 8 C s 161 -1.807797 6 C py
Vector 51 Occ=0.000000D+00 E= 4.596945D-02
MO Center= 1.4D-01, 4.7D-01, 5.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.851792 7 Cl s 132 3.738217 5 C py
72 -3.001058 3 C s 312 -2.823368 12 H s
131 2.746198 5 C px 225 2.740458 8 C s
159 -2.483258 6 C s 45 1.775609 2 C py
73 -1.531659 3 C px 44 1.327491 2 C px
Vector 52 Occ=0.000000D+00 E= 5.923393D-02
MO Center= -4.4D-01, -4.2D-01, -1.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.248032 5 C s 312 2.246936 12 H s
72 -2.119861 3 C s 45 -2.106467 2 C py
16 1.878726 1 C py 43 -1.800668 2 C s
161 1.796849 6 C py 159 1.597865 6 C s
302 -1.413762 11 H s 226 1.390386 8 C px
Vector 53 Occ=0.000000D+00 E= 7.216103D-02
MO Center= -4.1D-01, 5.9D-01, 1.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.462508 1 C s 130 -3.158491 5 C s
225 -1.808617 8 C s 17 1.503434 1 C pz
74 -1.507841 3 C py 228 -1.277118 8 C pz
44 1.228163 2 C px 103 1.169308 4 C py
132 -1.142959 5 C py 104 -1.059602 4 C pz
Vector 54 Occ=0.000000D+00 E= 7.488652D-02
MO Center= 1.0D+00, 5.6D-01, 4.3D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -8.505842 8 C s 72 8.334796 3 C s
196 -7.791497 7 Cl s 159 6.863969 6 C s
132 -6.670145 5 C py 131 -4.813819 5 C px
15 3.790984 1 C px 226 3.758619 8 C px
302 3.136392 11 H s 101 3.120250 4 C s
Vector 55 Occ=0.000000D+00 E= 8.158907D-02
MO Center= -3.2D-01, -1.6D-01, 3.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.391727 3 C s 159 9.048653 6 C s
225 -8.669011 8 C s 43 -7.402972 2 C s
130 -6.975644 5 C s 73 5.944568 3 C px
102 -5.168979 4 C px 15 4.761138 1 C px
16 4.717821 1 C py 132 4.052465 5 C py
Vector 56 Occ=0.000000D+00 E= 8.626019D-02
MO Center= 1.3D-01, 1.1D+00, 5.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 10.030745 8 C s 43 9.819677 2 C s
14 8.082556 1 C s 161 -7.733420 6 C py
159 -7.353669 6 C s 72 -5.391550 3 C s
15 -5.266479 1 C px 16 -4.292391 1 C py
312 -4.279996 12 H s 130 -3.801729 5 C s
Vector 57 Occ=0.000000D+00 E= 9.036269D-02
MO Center= 4.4D-01, 1.2D-01, -1.4D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.880494 5 C s 225 9.985505 8 C s
72 -7.393095 3 C s 159 -6.099483 6 C s
14 -4.904578 1 C s 73 -4.174698 3 C px
43 4.132474 2 C s 15 -3.907747 1 C px
44 -3.769587 2 C px 102 3.786091 4 C px
Vector 58 Occ=0.000000D+00 E= 9.689278D-02
MO Center= 3.1D-01, 8.9D-01, -1.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 9.396961 8 C s 159 -7.359872 6 C s
72 -6.455529 3 C s 44 -5.623624 2 C px
226 -4.588288 8 C px 131 4.260055 5 C px
161 -4.020342 6 C py 16 -3.557980 1 C py
101 -3.022604 4 C s 302 2.778197 11 H s
Vector 59 Occ=0.000000D+00 E= 1.018282D-01
MO Center= -1.6D+00, 2.4D+00, 1.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 -8.333323 11 H s 16 7.600433 1 C py
132 5.442942 5 C py 15 -4.052842 1 C px
130 4.072578 5 C s 73 -3.614236 3 C px
74 3.610782 3 C py 160 -2.329173 6 C px
332 -2.271263 14 H s 196 2.166788 7 Cl s
Vector 60 Occ=0.000000D+00 E= 1.093564D-01
MO Center= -9.2D-01, 1.1D+00, -1.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 24.140894 3 C s 130 -23.903988 5 C s
225 -13.430828 8 C s 312 -8.967300 12 H s
160 8.539897 6 C px 45 8.276039 2 C py
159 7.278758 6 C s 196 6.739366 7 Cl s
332 6.731486 14 H s 102 -6.339273 4 C px
Vector 61 Occ=0.000000D+00 E= 1.120011D-01
MO Center= -3.7D-01, 8.3D-03, -2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.670209 3 C s 130 -6.239438 5 C s
225 -5.794476 8 C s 159 4.152406 6 C s
103 -3.316526 4 C py 43 -2.718664 2 C s
45 -2.696310 2 C py 226 2.477469 8 C px
312 2.408348 12 H s 16 2.368883 1 C py
Vector 62 Occ=0.000000D+00 E= 1.169876D-01
MO Center= -9.3D-01, -1.9D-01, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.829590 3 C s 130 -6.806483 5 C s
103 -4.277534 4 C py 160 2.986086 6 C px
332 2.692894 14 H s 14 -2.542189 1 C s
162 2.501754 6 C pz 322 -2.355437 13 H s
131 -2.185454 5 C px 132 1.956975 5 C py
Vector 63 Occ=0.000000D+00 E= 1.215129D-01
MO Center= -1.3D+00, -4.4D-01, 1.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.048097 1 C s 130 -11.317591 5 C s
72 -8.931152 3 C s 160 -8.561861 6 C px
332 -6.816504 14 H s 225 -6.652323 8 C s
15 6.516396 1 C px 131 6.439014 5 C px
322 6.468844 13 H s 44 6.198885 2 C px
Vector 64 Occ=0.000000D+00 E= 1.226533D-01
MO Center= -2.6D-01, 3.0D-01, 2.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.626916 3 C s 130 -8.161260 5 C s
14 -7.745894 1 C s 160 5.473753 6 C px
332 5.100431 14 H s 45 4.895930 2 C py
15 -4.617283 1 C px 312 -3.676491 12 H s
44 -2.889709 2 C px 103 -2.829976 4 C py
Vector 65 Occ=0.000000D+00 E= 1.244204D-01
MO Center= -7.0D-01, -4.6D-01, 1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 15.635626 5 C s 14 -14.138075 1 C s
196 -11.459456 7 Cl s 161 9.384864 6 C py
131 -7.470611 5 C px 132 -7.027530 5 C py
72 5.924251 3 C s 225 -5.397822 8 C s
160 4.627390 6 C px 159 4.433064 6 C s
Vector 66 Occ=0.000000D+00 E= 1.275007D-01
MO Center= -5.9D-01, -5.5D-01, -1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 5.396500 4 C py 130 -4.304262 5 C s
322 3.814496 13 H s 102 -3.507401 4 C px
159 -2.814803 6 C s 74 -2.781474 3 C py
14 2.754348 1 C s 45 2.754225 2 C py
161 -2.728779 6 C py 225 2.226401 8 C s
Vector 67 Occ=0.000000D+00 E= 1.296367D-01
MO Center= 3.1D-01, -7.5D-01, -1.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 35.637155 1 C s 72 -18.396094 3 C s
130 -17.462628 5 C s 103 10.748596 4 C py
44 10.276648 2 C px 322 9.900156 13 H s
132 -9.637808 5 C py 161 -8.340957 6 C py
74 -8.254562 3 C py 16 -7.455107 1 C py
Vector 68 Occ=0.000000D+00 E= 1.379266D-01
MO Center= -4.9D-02, 8.5D-01, -9.8D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 9.772712 1 C py 130 8.968963 5 C s
14 -8.592513 1 C s 43 -7.520295 2 C s
302 -7.480610 11 H s 161 7.026166 6 C py
312 6.479638 12 H s 45 -5.865497 2 C py
225 -5.407275 8 C s 322 4.639513 13 H s
Vector 69 Occ=0.000000D+00 E= 1.538118D-01
MO Center= 2.0D-01, 4.0D-01, -1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.429731 3 C s 130 -10.418122 5 C s
14 -7.309515 1 C s 73 -6.829336 3 C px
15 -6.610563 1 C px 103 -5.591854 4 C py
227 -3.542322 8 C py 302 -3.272807 11 H s
160 3.069604 6 C px 196 2.999066 7 Cl s
Vector 70 Occ=0.000000D+00 E= 1.564179D-01
MO Center= -1.2D-01, 2.3D-01, 6.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 29.821365 5 C s 72 -16.528790 3 C s
14 -11.575041 1 C s 102 9.831628 4 C px
16 7.616914 1 C py 161 6.450516 6 C py
74 5.312905 3 C py 225 4.855226 8 C s
45 -4.185550 2 C py 131 -4.008590 5 C px
Vector 71 Occ=0.000000D+00 E= 1.591951D-01
MO Center= -7.8D-01, 4.3D-01, 2.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.787003 5 C s 161 13.135655 6 C py
14 -13.033816 1 C s 15 11.475371 1 C px
159 9.259071 6 C s 225 -8.183398 8 C s
196 -6.555663 7 Cl s 302 6.321062 11 H s
132 -6.002594 5 C py 103 5.823632 4 C py
Vector 72 Occ=0.000000D+00 E= 1.674912D-01
MO Center= -4.5D-01, 6.5D-01, -4.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.113961 1 C s 130 -17.725606 5 C s
161 -10.428396 6 C py 196 7.787576 7 Cl s
131 6.896908 5 C px 44 5.907967 2 C px
75 -5.820287 3 C pz 132 5.678655 5 C py
72 -4.849664 3 C s 46 4.685344 2 C pz
Vector 73 Occ=0.000000D+00 E= 1.794444D-01
MO Center= -4.1D-01, 1.1D-01, 2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.981083 5 C s 14 -12.016345 1 C s
225 9.077364 8 C s 72 -7.859816 3 C s
133 7.758377 5 C pz 162 -5.276485 6 C pz
74 5.175891 3 C py 161 5.011659 6 C py
44 -4.710502 2 C px 104 -4.432526 4 C pz
Vector 74 Occ=0.000000D+00 E= 1.821413D-01
MO Center= -1.4D-01, 9.3D-01, -2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 20.576168 8 C s 44 -17.879305 2 C px
72 16.699296 3 C s 159 -16.376191 6 C s
14 -14.805041 1 C s 130 -12.154327 5 C s
15 -11.518518 1 C px 43 11.020583 2 C s
16 -10.938991 1 C py 45 9.440558 2 C py
Vector 75 Occ=0.000000D+00 E= 1.864675D-01
MO Center= -1.4D-01, 8.2D-01, 3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 46.718335 3 C s 130 -34.956570 5 C s
102 -16.012145 4 C px 14 -13.300110 1 C s
103 -10.259125 4 C py 132 9.245460 5 C py
44 -8.335922 2 C px 45 7.088782 2 C py
196 6.822214 7 Cl s 15 -6.008792 1 C px
Vector 76 Occ=0.000000D+00 E= 2.003417D-01
MO Center= -1.3D-02, 3.6D-01, -3.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 57.635066 1 C s 72 -48.486873 3 C s
131 17.063891 5 C px 44 15.411727 2 C px
161 -11.464661 6 C py 73 10.892057 3 C px
103 9.935319 4 C py 74 -9.619283 3 C py
132 -9.024653 5 C py 15 8.366471 1 C px
Vector 77 Occ=0.000000D+00 E= 2.020528D-01
MO Center= -6.7D-01, -7.8D-02, -1.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -33.402375 5 C s 72 30.546449 3 C s
196 -26.483998 7 Cl s 132 -25.610467 5 C py
225 -24.679297 8 C s 14 23.398436 1 C s
159 14.150508 6 C s 73 13.746261 3 C px
102 -13.173523 4 C px 74 -11.973954 3 C py
Vector 78 Occ=0.000000D+00 E= 2.133306D-01
MO Center= -5.6D-01, 6.2D-01, -1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.934762 2 C s 130 -30.308612 5 C s
159 -28.606831 6 C s 15 -26.527251 1 C px
161 -21.123418 6 C py 73 -19.629518 3 C px
225 18.909615 8 C s 72 17.988969 3 C s
16 -16.779963 1 C py 45 13.871861 2 C py
Vector 79 Occ=0.000000D+00 E= 2.177894D-01
MO Center= 3.3D-01, 7.3D-01, 2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 22.762938 6 C s 225 -20.329317 8 C s
43 -14.061162 2 C s 73 13.426723 3 C px
15 11.942750 1 C px 44 11.279783 2 C px
14 8.629854 1 C s 16 7.356259 1 C py
161 6.379971 6 C py 103 -4.586236 4 C py
Vector 80 Occ=0.000000D+00 E= 2.379805D-01
MO Center= 9.0D-02, 8.3D-01, -1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 59.488697 3 C s 225 -49.892587 8 C s
159 43.342284 6 C s 43 -31.497773 2 C s
130 -21.027627 5 C s 161 20.275245 6 C py
16 19.486190 1 C py 73 17.537041 3 C px
15 16.494136 1 C px 44 16.502879 2 C px
Vector 81 Occ=0.000000D+00 E= 2.457309D-01
MO Center= -9.4D-01, -5.7D-02, -1.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.995031 1 C s 72 -22.880076 3 C s
43 22.314656 2 C s 161 -20.116808 6 C py
196 -19.769595 7 Cl s 225 18.693614 8 C s
159 -14.783929 6 C s 15 -12.569439 1 C px
132 -9.084603 5 C py 73 -7.735863 3 C px
Vector 82 Occ=0.000000D+00 E= 2.516967D-01
MO Center= -2.8D-01, 3.4D-01, -6.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 52.629173 5 C s 161 23.025290 6 C py
14 -22.755283 1 C s 159 21.067315 6 C s
16 19.941627 1 C py 43 -18.729026 2 C s
15 15.719039 1 C px 45 -15.572408 2 C py
225 -13.894030 8 C s 102 12.563224 4 C px
Vector 83 Occ=0.000000D+00 E= 2.564754D-01
MO Center= 2.7D-01, 3.9D-01, -4.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 40.845200 8 C s 159 -32.520366 6 C s
14 -26.030370 1 C s 130 25.431771 5 C s
44 -22.390108 2 C px 73 -18.642530 3 C px
72 -18.356397 3 C s 43 18.075168 2 C s
15 -17.474960 1 C px 74 11.821123 3 C py
Vector 84 Occ=0.000000D+00 E= 2.598419D-01
MO Center= 2.8D-01, 5.7D-01, 1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -42.534118 3 C s 14 39.619271 1 C s
131 16.543281 5 C px 196 14.305615 7 Cl s
103 13.569249 4 C py 44 13.435478 2 C px
15 9.905726 1 C px 73 9.714037 3 C px
45 -7.922196 2 C py 43 -7.622484 2 C s
Vector 85 Occ=0.000000D+00 E= 2.604864D-01
MO Center= 3.9D-01, 4.8D-01, -1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 17.641848 5 C s 72 -11.750036 3 C s
160 -9.512013 6 C px 15 8.754318 1 C px
332 -6.327029 14 H s 102 6.263337 4 C px
161 5.132336 6 C py 302 4.720999 11 H s
14 -4.381218 1 C s 159 4.148471 6 C s
Vector 86 Occ=0.000000D+00 E= 2.770632D-01
MO Center= 8.0D-01, 1.1D+00, 1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.071855 3 C s 15 -16.487076 1 C px
159 -15.182359 6 C s 130 -13.051194 5 C s
73 -11.745564 3 C px 14 -11.497873 1 C s
44 -11.538428 2 C px 43 10.992867 2 C s
225 9.224864 8 C s 131 -6.352268 5 C px
Vector 87 Occ=0.000000D+00 E= 2.842333D-01
MO Center= 2.2D+00, 6.0D-02, -7.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -16.852555 8 C s 14 16.011764 1 C s
159 14.744378 6 C s 15 13.278678 1 C px
44 13.261170 2 C px 43 -9.525245 2 C s
72 -9.070585 3 C s 196 8.330303 7 Cl s
73 7.905188 3 C px 226 5.508212 8 C px
Vector 88 Occ=0.000000D+00 E= 2.923920D-01
MO Center= 1.4D+00, 1.3D+00, -7.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 11.498532 1 C py 45 -10.849044 2 C py
130 9.092658 5 C s 43 -7.587205 2 C s
312 6.727352 12 H s 72 -6.539226 3 C s
302 -6.101871 11 H s 74 5.472025 3 C py
159 4.985516 6 C s 73 4.593694 3 C px
Vector 89 Occ=0.000000D+00 E= 3.010404D-01
MO Center= 1.3D+00, 7.8D-01, 4.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.527305 3 C s 14 -20.721206 1 C s
130 -11.973323 5 C s 44 -10.677248 2 C px
45 10.237113 2 C py 102 -7.964267 4 C px
16 -7.426684 1 C py 160 6.770225 6 C px
131 -6.172730 5 C px 103 -5.768171 4 C py
Vector 90 Occ=0.000000D+00 E= 3.038815D-01
MO Center= 1.3D+00, 9.0D-01, 3.0D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 30.363926 1 C s 72 -29.248860 3 C s
131 11.833418 5 C px 44 9.944132 2 C px
15 8.876042 1 C px 73 7.813017 3 C px
160 -7.140831 6 C px 16 -7.018059 1 C py
130 -6.930959 5 C s 161 -6.098603 6 C py
Vector 91 Occ=0.000000D+00 E= 3.106037D-01
MO Center= 2.6D+00, -2.1D-02, -3.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.647712 3 C s 130 -8.739049 5 C s
225 -5.402582 8 C s 45 4.973863 2 C py
74 -4.491249 3 C py 196 3.934074 7 Cl s
159 3.625504 6 C s 73 3.594781 3 C px
312 -3.145846 12 H s 16 -2.668009 1 C py
Vector 92 Occ=0.000000D+00 E= 3.157352D-01
MO Center= -2.8D-01, -2.6D-03, -1.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.934959 3 C s 14 -15.085231 1 C s
103 -14.053559 4 C py 160 11.011903 6 C px
131 -7.832376 5 C px 225 -7.184772 8 C s
43 -6.937563 2 C s 322 -6.725958 13 H s
159 6.382172 6 C s 332 5.930215 14 H s
Vector 93 Occ=0.000000D+00 E= 3.215935D-01
MO Center= 1.1D-01, 9.7D-01, -1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 36.187982 8 C s 44 -30.671357 2 C px
159 -29.389072 6 C s 14 -26.030817 1 C s
43 22.972648 2 C s 73 -16.766333 3 C px
15 -15.191238 1 C px 16 -13.630506 1 C py
196 -12.946066 7 Cl s 72 12.870687 3 C s
Vector 94 Occ=0.000000D+00 E= 3.331282D-01
MO Center= 1.7D+00, 1.0D-01, -5.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 35.590998 5 C s 72 -27.265762 3 C s
102 19.157978 4 C px 45 -12.962149 2 C py
73 -10.046683 3 C px 74 9.978261 3 C py
16 8.566249 1 C py 312 7.850862 12 H s
225 7.097390 8 C s 322 -6.703162 13 H s
Vector 95 Occ=0.000000D+00 E= 3.502070D-01
MO Center= 9.9D-01, 8.6D-01, 1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.681774 3 C s 14 -17.396382 1 C s
130 -14.016493 5 C s 15 -12.917082 1 C px
283 -11.316454 10 O s 44 -10.931778 2 C px
103 -10.682861 4 C py 132 9.147156 5 C py
221 8.865979 8 C s 302 -7.391534 11 H s
Vector 96 Occ=0.000000D+00 E= 3.564178D-01
MO Center= 1.3D+00, -6.7D-02, -7.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.060403 3 C s 102 -11.326113 4 C px
130 -11.365901 5 C s 283 -8.728433 10 O s
44 -8.242148 2 C px 14 -8.171487 1 C s
73 5.885480 3 C px 227 4.331073 8 C py
16 -4.214320 1 C py 160 -3.940259 6 C px
Vector 97 Occ=0.000000D+00 E= 3.761361D-01
MO Center= 7.1D-01, 3.1D-01, -9.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.130150 3 C s 14 -14.922178 1 C s
15 -14.143938 1 C px 130 -10.506018 5 C s
73 -10.316155 3 C px 159 -9.799922 6 C s
44 -9.527013 2 C px 43 9.463970 2 C s
103 -8.736546 4 C py 225 7.390725 8 C s
Vector 98 Occ=0.000000D+00 E= 4.007489D-01
MO Center= -2.1D-01, 8.2D-01, -7.0D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.846629 1 C s 130 -8.482780 5 C s
73 8.169187 3 C px 132 -6.020737 5 C py
39 5.920147 2 C s 74 -5.036200 3 C py
10 4.469701 1 C s 102 -4.291851 4 C px
196 -4.022251 7 Cl s 283 -3.913463 10 O s
Vector 99 Occ=0.000000D+00 E= 4.050308D-01
MO Center= 4.6D-01, 7.5D-02, -2.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.625864 5 C s 14 -5.588944 1 C s
73 -5.428771 3 C px 254 -4.808709 9 O s
221 4.644924 8 C s 283 4.356457 10 O s
102 4.108208 4 C px 39 -4.049394 2 C s
68 -3.910479 3 C s 159 -3.239367 6 C s
Vector 100 Occ=0.000000D+00 E= 4.100721D-01
MO Center= -1.1D+00, -8.2D-01, 1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.905290 3 C s 130 -18.748864 5 C s
225 -15.408900 8 C s 159 10.431556 6 C s
102 -7.398986 4 C px 73 6.663730 3 C px
126 5.506129 5 C s 39 -4.998763 2 C s
43 -4.680456 2 C s 44 3.924766 2 C px
Vector 101 Occ=0.000000D+00 E= 4.179306D-01
MO Center= -1.4D+00, -1.5D+00, 2.9D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.558638 5 C s 16 4.829602 1 C py
126 -4.168579 5 C s 45 -3.678560 2 C py
43 -3.488804 2 C s 74 3.371232 3 C py
159 3.286893 6 C s 44 3.255252 2 C px
72 -2.954302 3 C s 75 2.650814 3 C pz
Vector 102 Occ=0.000000D+00 E= 4.266567D-01
MO Center= -9.1D-01, 2.8D-01, 3.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 13.899776 8 C s 14 12.513037 1 C s
72 -11.669534 3 C s 43 11.060223 2 C s
159 -10.515196 6 C s 161 -8.872413 6 C py
16 -7.251606 1 C py 15 -6.110752 1 C px
97 5.760536 4 C s 44 -5.604017 2 C px
Vector 103 Occ=0.000000D+00 E= 4.408235D-01
MO Center= -1.1D+00, -5.5D-01, 2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.008677 2 C s 225 9.374326 8 C s
159 -8.899647 6 C s 15 -6.559473 1 C px
161 -6.142008 6 C py 130 -5.924384 5 C s
73 -5.630018 3 C px 44 -4.885924 2 C px
45 4.640774 2 C py 16 -4.310761 1 C py
Vector 104 Occ=0.000000D+00 E= 4.410035D-01
MO Center= -1.4D+00, -1.5D+00, 1.6D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.351021 6 C s 16 3.769209 1 C py
102 -3.427288 4 C px 130 3.430240 5 C s
45 -3.197947 2 C py 74 2.999571 3 C py
73 2.911644 3 C px 43 -2.795140 2 C s
196 -2.802773 7 Cl s 225 -2.346473 8 C s
Vector 105 Occ=0.000000D+00 E= 4.438845D-01
MO Center= -6.1D-01, -5.7D-01, 7.2D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.525061 3 C s 14 -8.056360 1 C s
159 7.867955 6 C s 103 -7.762390 4 C py
73 5.467420 3 C px 43 -5.189158 2 C s
102 -4.631697 4 C px 322 -4.279961 13 H s
225 -4.232044 8 C s 157 -4.041038 6 C py
Vector 106 Occ=0.000000D+00 E= 4.510098D-01
MO Center= -7.3D-01, -1.7D-01, 1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.289174 3 C s 73 -9.349059 3 C px
43 7.515465 2 C s 14 -7.209231 1 C s
159 -6.143942 6 C s 39 -4.937271 2 C s
283 4.708086 10 O s 15 -4.651039 1 C px
45 4.282266 2 C py 221 -4.028871 8 C s
Vector 107 Occ=0.000000D+00 E= 4.619142D-01
MO Center= -6.4D-01, -6.0D-01, 1.9D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 27.102582 5 C s 72 -18.160641 3 C s
196 -9.817469 7 Cl s 97 9.280189 4 C s
14 -8.683274 1 C s 132 -8.251720 5 C py
102 7.830261 4 C px 161 7.026022 6 C py
103 6.949020 4 C py 155 5.561648 6 C s
Vector 108 Occ=0.000000D+00 E= 4.708997D-01
MO Center= -9.4D-01, 2.6D-01, -4.9D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.185464 3 C s 130 -9.614285 5 C s
14 -8.026582 1 C s 155 -6.335671 6 C s
10 5.561163 1 C s 132 4.758856 5 C py
196 4.575273 7 Cl s 39 -4.230746 2 C s
225 -4.034672 8 C s 102 -3.909287 4 C px
Vector 109 Occ=0.000000D+00 E= 4.829173D-01
MO Center= -7.4D-01, 2.5D-01, 7.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.826880 6 C s 225 -14.255981 8 C s
43 -12.602792 2 C s 161 10.197862 6 C py
130 9.539037 5 C s 15 8.596916 1 C px
14 -8.127702 1 C s 16 7.632526 1 C py
44 7.428524 2 C px 221 -6.610989 8 C s
Vector 110 Occ=0.000000D+00 E= 4.870448D-01
MO Center= -1.2D-01, 1.5D-01, -1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.327735 3 C s 130 -18.523363 5 C s
225 -12.577831 8 C s 102 -11.482668 4 C px
221 -10.498878 8 C s 73 8.950248 3 C px
159 8.740965 6 C s 97 8.631110 4 C s
43 -7.115692 2 C s 132 -6.887962 5 C py
Vector 111 Occ=0.000000D+00 E= 4.944079D-01
MO Center= -1.3D-01, 1.8D-01, 4.1D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.882268 3 C s 221 -11.125158 8 C s
225 -9.633953 8 C s 131 -7.669169 5 C px
14 -7.493218 1 C s 159 6.894730 6 C s
161 6.400244 6 C py 283 5.123298 10 O s
16 4.435517 1 C py 341 -4.131680 15 H s
Vector 112 Occ=0.000000D+00 E= 5.010526D-01
MO Center= -7.2D-01, 1.3D+00, -2.9D-03, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.412427 3 C s 14 -5.638637 1 C s
39 -3.369594 2 C s 131 -3.246315 5 C px
221 3.123807 8 C s 126 3.015371 5 C s
45 2.606072 2 C py 196 -2.512130 7 Cl s
43 2.408964 2 C s 16 -2.149877 1 C py
Vector 113 Occ=0.000000D+00 E= 5.233097D-01
MO Center= -9.0D-01, -9.5D-01, 1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.197256 3 C s 196 -23.639519 7 Cl s
130 -22.461452 5 C s 132 -18.089804 5 C py
126 12.325120 5 C s 131 -12.019444 5 C px
225 -8.726351 8 C s 102 -8.085975 4 C px
43 7.755108 2 C s 16 -6.798147 1 C py
Vector 114 Occ=0.000000D+00 E= 5.287991D-01
MO Center= -3.9D-01, 1.7D-01, 7.2D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.406134 3 C s 14 -7.452807 1 C s
68 -4.516818 3 C s 130 -4.087519 5 C s
131 -3.770905 5 C px 103 -3.269040 4 C py
40 2.689718 2 C px 225 -2.438490 8 C s
75 2.309002 3 C pz 160 2.169383 6 C px
Vector 115 Occ=0.000000D+00 E= 5.330931D-01
MO Center= -1.6D-01, 8.2D-01, -2.0D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.280902 3 C s 225 -11.212001 8 C s
159 8.800629 6 C s 14 -7.792609 1 C s
161 6.065494 6 C py 131 -5.224649 5 C px
43 -4.615989 2 C s 15 4.137115 1 C px
44 3.832721 2 C px 341 -3.545970 15 H s
Vector 116 Occ=0.000000D+00 E= 5.486563D-01
MO Center= 5.6D-01, 1.1D+00, 5.8D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
341 6.507728 15 H s 196 5.200465 7 Cl s
130 -4.830872 5 C s 283 -4.403916 10 O s
39 4.277617 2 C s 126 -4.068203 5 C s
44 -3.899341 2 C px 132 3.800458 5 C py
225 3.572942 8 C s 102 -2.812304 4 C px
Vector 117 Occ=0.000000D+00 E= 5.621704D-01
MO Center= 3.0D-01, 6.3D-01, 1.8D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -14.755295 3 C s 14 13.532879 1 C s
68 12.764936 3 C s 43 10.456720 2 C s
196 -9.951806 7 Cl s 159 -9.051818 6 C s
39 -8.959446 2 C s 225 8.597592 8 C s
132 -8.374901 5 C py 161 -8.232562 6 C py
Vector 118 Occ=0.000000D+00 E= 5.662992D-01
MO Center= 7.1D-01, 7.0D-01, 7.9D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.197372 3 C s 14 -12.511017 1 C s
130 -11.419543 5 C s 68 -10.033395 3 C s
10 9.833047 1 C s 15 -6.138879 1 C px
155 -6.058779 6 C s 102 -5.223661 4 C px
131 -4.912985 5 C px 45 4.561805 2 C py
Vector 119 Occ=0.000000D+00 E= 5.705042D-01
MO Center= 2.7D-01, 1.1D-02, -3.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 9.794875 8 C s 159 -8.070066 6 C s
44 -6.415638 2 C px 16 -5.756356 1 C py
45 5.614630 2 C py 14 -5.506117 1 C s
43 5.236982 2 C s 155 -4.643464 6 C s
15 -4.598605 1 C px 10 4.234063 1 C s
Vector 120 Occ=0.000000D+00 E= 5.841516D-01
MO Center= -1.0D+00, 8.0D-01, 1.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.389384 5 C s 10 5.314812 1 C s
72 -4.447314 3 C s 16 3.901773 1 C py
221 3.472928 8 C s 102 3.442137 4 C px
45 -2.773959 2 C py 155 -2.557448 6 C s
301 -2.493508 11 H s 39 -2.270811 2 C s
Vector 121 Occ=0.000000D+00 E= 5.931506D-01
MO Center= 8.4D-02, 6.1D-01, 4.2D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.762008 1 C s 130 -11.063476 5 C s
196 10.830524 7 Cl s 221 10.638276 8 C s
155 9.300591 6 C s 10 -8.135152 1 C s
44 7.495353 2 C px 39 6.233877 2 C s
72 -5.755228 3 C s 131 5.235797 5 C px
Vector 122 Occ=0.000000D+00 E= 6.031520D-01
MO Center= -1.2D+00, 1.3D+00, -4.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.234197 5 C s 16 12.147604 1 C py
10 10.862496 1 C s 43 -7.822143 2 C s
159 7.235858 6 C s 155 -6.569600 6 C s
132 6.312800 5 C py 14 -6.233143 1 C s
45 -6.045743 2 C py 301 -4.817810 11 H s
Vector 123 Occ=0.000000D+00 E= 6.069367D-01
MO Center= -8.1D-01, 9.2D-01, -1.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.785865 3 C s 14 -10.850082 1 C s
39 -9.578725 2 C s 161 7.438723 6 C py
225 -6.967591 8 C s 131 -6.669685 5 C px
10 4.724486 1 C s 132 -4.745092 5 C py
159 4.288226 6 C s 180 -3.769431 7 Cl s
Vector 124 Occ=0.000000D+00 E= 6.148066D-01
MO Center= -1.5D-01, 8.1D-02, 5.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.063169 3 C s 130 -18.243644 5 C s
225 -12.811645 8 C s 102 -10.489116 4 C px
159 9.231052 6 C s 155 -7.930794 6 C s
39 7.211693 2 C s 73 7.131868 3 C px
160 5.985449 6 C px 126 5.855504 5 C s
Vector 125 Occ=0.000000D+00 E= 6.241635D-01
MO Center= 7.1D-02, 1.2D+00, -3.0D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.916637 6 C s 43 -11.677796 2 C s
15 11.517226 1 C px 225 -10.385745 8 C s
161 9.364069 6 C py 73 7.762940 3 C px
14 -7.225676 1 C s 130 6.631886 5 C s
155 -6.393701 6 C s 45 -6.313909 2 C py
Vector 126 Occ=0.000000D+00 E= 6.380676D-01
MO Center= -9.9D-01, -3.3D-01, -4.4D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 14.319136 7 Cl s 225 -10.085205 8 C s
43 -9.950328 2 C s 159 9.015265 6 C s
180 -7.903990 7 Cl s 132 7.291720 5 C py
221 6.622724 8 C s 73 6.533221 3 C px
130 -6.548365 5 C s 126 6.448250 5 C s
Vector 127 Occ=0.000000D+00 E= 6.410526D-01
MO Center= -8.5D-01, -1.5D-01, 4.3D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.945040 1 C s 130 -16.187946 5 C s
225 -13.810503 8 C s 196 11.627516 7 Cl s
126 10.702706 5 C s 44 10.011242 2 C px
159 9.993118 6 C s 73 8.601259 3 C px
15 8.371135 1 C px 10 -8.256774 1 C s
Vector 128 Occ=0.000000D+00 E= 6.440018D-01
MO Center= -3.1D-01, 6.9D-01, -1.1D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.771168 1 C s 130 -10.644218 5 C s
10 -10.241930 1 C s 225 -8.486092 8 C s
132 -8.188457 5 C py 196 -7.750016 7 Cl s
126 7.132820 5 C s 39 7.033513 2 C s
73 6.009342 3 C px 159 5.927010 6 C s
Vector 129 Occ=0.000000D+00 E= 6.497215D-01
MO Center= -7.8D-01, 3.6D-01, 1.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 40.131948 3 C s 130 -25.281301 5 C s
160 14.091849 6 C px 225 -12.065515 8 C s
131 -11.068502 5 C px 45 8.919630 2 C py
14 -7.370513 1 C s 103 -7.225535 4 C py
15 -6.780552 1 C px 332 6.010764 14 H s
Vector 130 Occ=0.000000D+00 E= 6.611726D-01
MO Center= 5.3D-03, 2.4D-03, -1.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.335968 1 C s 132 -11.106204 5 C py
103 10.827833 4 C py 72 -8.407669 3 C s
73 8.294920 3 C px 74 -7.956308 3 C py
130 -7.812985 5 C s 221 7.575117 8 C s
97 -7.185514 4 C s 160 -6.576111 6 C px
Vector 131 Occ=0.000000D+00 E= 6.661536D-01
MO Center= -7.0D-01, 1.6D-01, 1.3D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.313453 3 C s 14 -21.196193 1 C s
225 -14.612318 8 C s 159 14.167279 6 C s
43 -12.592680 2 C s 155 -12.057788 6 C s
161 11.625398 6 C py 160 10.363583 6 C px
103 -10.103047 4 C py 131 -9.538804 5 C px
Vector 132 Occ=0.000000D+00 E= 6.734717D-01
MO Center= 1.0D-01, 4.3D-01, 1.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.901338 5 C s 14 -11.849349 1 C s
225 9.797436 8 C s 73 -8.963620 3 C px
74 8.208093 3 C py 15 -8.045256 1 C px
159 -7.932564 6 C s 16 6.762414 1 C py
45 -6.246880 2 C py 155 6.226182 6 C s
Vector 133 Occ=0.000000D+00 E= 6.846094D-01
MO Center= 2.1D-01, 3.8D-01, -2.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.723877 5 C s 196 -13.124282 7 Cl s
221 9.802495 8 C s 14 -9.483747 1 C s
225 9.255200 8 C s 45 -8.445971 2 C py
39 -7.516246 2 C s 44 -7.538232 2 C px
74 7.434078 3 C py 102 6.509591 4 C px
Vector 134 Occ=0.000000D+00 E= 6.942777D-01
MO Center= -1.8D-02, 1.8D-01, -1.3D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.193206 1 C s 72 -8.089590 3 C s
132 -7.058739 5 C py 44 6.912614 2 C px
130 -6.725359 5 C s 225 -6.605853 8 C s
196 -5.533821 7 Cl s 254 4.802605 9 O s
103 4.599297 4 C py 159 4.257901 6 C s
Vector 135 Occ=0.000000D+00 E= 7.155970D-01
MO Center= 2.9D-01, 5.4D-01, 2.2D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.974707 3 C s 225 9.615343 8 C s
14 -8.924478 1 C s 44 -8.613347 2 C px
196 -8.314342 7 Cl s 97 8.202444 4 C s
159 -7.430570 6 C s 15 -7.108233 1 C px
43 6.223958 2 C s 155 6.225870 6 C s
Vector 136 Occ=0.000000D+00 E= 7.237340D-01
MO Center= 4.4D-01, 6.2D-01, -1.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.340010 2 C s 69 8.226950 3 C px
221 -7.916227 8 C s 222 6.458949 8 C px
14 -5.179541 1 C s 72 4.551161 3 C s
225 4.416272 8 C s 41 -3.890045 2 C py
68 3.407101 3 C s 155 3.336263 6 C s
Vector 137 Occ=0.000000D+00 E= 7.368237D-01
MO Center= -1.2D-01, 1.9D-01, -4.9D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 4.889445 10 O s 126 4.725238 5 C s
97 -4.392740 4 C s 68 4.022270 3 C s
224 -3.794939 8 C pz 155 -3.740142 6 C s
39 -3.606724 2 C s 223 -3.439255 8 C py
225 -3.376893 8 C s 14 2.884894 1 C s
Vector 138 Occ=0.000000D+00 E= 7.440410D-01
MO Center= -6.6D-01, 6.2D-01, 5.9D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 15.578379 5 C s 97 -12.843313 4 C s
68 10.662768 3 C s 16 -9.774238 1 C py
39 -9.291923 2 C s 225 9.180990 8 C s
43 8.904991 2 C s 10 8.740549 1 C s
155 -8.312278 6 C s 159 -8.090283 6 C s
Vector 139 Occ=0.000000D+00 E= 7.586133D-01
MO Center= -7.9D-01, -5.4D-02, -1.9D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.055153 1 C s 225 -5.675345 8 C s
10 -4.967178 1 C s 39 4.941642 2 C s
126 -4.894372 5 C s 44 4.787659 2 C px
73 4.810859 3 C px 43 -4.756462 2 C s
72 -4.474100 3 C s 159 4.249927 6 C s
Vector 140 Occ=0.000000D+00 E= 7.917888D-01
MO Center= -8.8D-01, 4.3D-01, -2.1D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.234064 6 C s 225 -9.880628 8 C s
43 -9.598203 2 C s 130 8.785956 5 C s
161 7.668102 6 C py 157 -7.358226 6 C py
15 7.193526 1 C px 11 -6.353560 1 C px
16 6.113899 1 C py 44 5.301817 2 C px
Vector 141 Occ=0.000000D+00 E= 8.003157D-01
MO Center= 6.9D-01, 6.1D-01, 1.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 12.944342 3 C py 97 11.965327 4 C s
14 -10.918358 1 C s 39 -10.180484 2 C s
130 7.082630 5 C s 99 6.906135 4 C py
72 5.596854 3 C s 157 -5.057828 6 C py
126 -4.828309 5 C s 98 4.430351 4 C px
Vector 142 Occ=0.000000D+00 E= 8.090423D-01
MO Center= 7.4D-02, 6.0D-01, 1.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.208928 3 C s 221 -7.093690 8 C s
14 -5.178871 1 C s 156 3.538561 6 C px
69 3.473325 3 C px 127 3.199612 5 C px
40 -2.939403 2 C px 98 2.923300 4 C px
10 -2.877805 1 C s 130 2.757413 5 C s
Vector 143 Occ=0.000000D+00 E= 8.571310D-01
MO Center= 5.4D-01, 6.2D-01, 2.1D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 6.970762 3 C py 283 5.008129 10 O s
39 -4.872399 2 C s 68 -4.605941 3 C s
223 -4.607773 8 C py 97 4.164199 4 C s
73 -3.733351 3 C px 224 -3.537624 8 C pz
159 -3.456606 6 C s 127 2.923856 5 C px
Vector 144 Occ=0.000000D+00 E= 8.680295D-01
MO Center= 9.8D-02, 5.4D-01, 2.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.853583 3 C s 39 -6.244246 2 C s
97 -5.864906 4 C s 72 5.237782 3 C s
126 4.921245 5 C s 225 -4.870306 8 C s
98 4.485439 4 C px 221 -4.435237 8 C s
70 4.292954 3 C py 159 4.174214 6 C s
Vector 145 Occ=0.000000D+00 E= 8.791975D-01
MO Center= 2.1D-01, 3.0D-01, -7.2D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -10.614722 4 C s 68 10.300467 3 C s
69 -6.606514 3 C px 225 -6.468968 8 C s
159 4.968484 6 C s 39 -4.215269 2 C s
44 3.716461 2 C px 72 3.623393 3 C s
99 -3.493280 4 C py 130 3.171687 5 C s
Vector 146 Occ=0.000000D+00 E= 8.843702D-01
MO Center= 3.5D-01, 5.9D-01, -4.5D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.488137 5 C s 98 6.648230 4 C px
70 6.495813 3 C py 39 -5.899078 2 C s
40 -5.267345 2 C px 283 -5.274396 10 O s
73 4.549415 3 C px 14 4.523152 1 C s
225 -4.422816 8 C s 159 3.934933 6 C s
Vector 147 Occ=0.000000D+00 E= 9.131591D-01
MO Center= -1.1D+00, -9.3D-01, 8.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 -9.045804 5 C px 97 8.282418 4 C s
180 -6.880895 7 Cl s 72 -4.441961 3 C s
155 -4.140692 6 C s 99 -3.619848 4 C py
98 -2.997558 4 C px 157 2.446897 6 C py
179 2.390685 7 Cl s 41 -2.315271 2 C py
Vector 148 Occ=0.000000D+00 E= 9.261617D-01
MO Center= -1.1D+00, -1.1D+00, 1.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.504647 4 C s 180 9.233226 7 Cl s
155 -7.359730 6 C s 128 6.630725 5 C py
225 -5.191847 8 C s 39 -5.131374 2 C s
127 -5.088460 5 C px 72 4.444426 3 C s
159 4.354863 6 C s 70 4.058786 3 C py
Vector 149 Occ=0.000000D+00 E= 9.509726D-01
MO Center= -1.1D-01, 7.1D-01, -3.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.358885 6 C s 10 -7.159618 1 C s
14 -6.718218 1 C s 72 4.976317 3 C s
156 4.772996 6 C px 126 -4.729278 5 C s
12 4.261525 1 C py 221 -4.035634 8 C s
73 -3.959352 3 C px 39 3.746741 2 C s
Vector 150 Occ=0.000000D+00 E= 9.588591D-01
MO Center= 5.0D-01, 8.2D-01, 2.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 4.604751 8 C s 70 3.381586 3 C py
283 -3.220584 10 O s 14 -2.977675 1 C s
155 2.701547 6 C s 98 2.245367 4 C px
72 2.036264 3 C s 254 -2.036638 9 O s
12 1.978031 1 C py 156 1.920210 6 C px
Vector 151 Occ=0.000000D+00 E= 9.880883D-01
MO Center= 2.4D-01, 6.8D-01, 3.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.655399 2 C s 97 -6.108147 4 C s
155 5.795333 6 C s 10 -5.588127 1 C s
283 -4.729138 10 O s 68 -4.072803 3 C s
41 -3.872034 2 C py 12 3.781293 1 C py
70 -3.542709 3 C py 127 3.506949 5 C px
Vector 152 Occ=0.000000D+00 E= 9.985102D-01
MO Center= -2.6D-01, 7.6D-01, 1.7D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.963692 4 C s 126 -6.990428 5 C s
128 -6.139615 5 C py 155 5.428380 6 C s
10 -4.909291 1 C s 130 -4.853820 5 C s
221 -4.569485 8 C s 99 4.291736 4 C py
283 4.287960 10 O s 156 3.755885 6 C px
Vector 153 Occ=0.000000D+00 E= 1.001358D+00
MO Center= 8.7D-01, 6.1D-01, 1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.916582 2 C s 10 -8.603053 1 C s
97 -7.485724 4 C s 155 7.042166 6 C s
130 6.729890 5 C s 72 -6.656051 3 C s
127 5.746532 5 C px 180 4.697580 7 Cl s
12 4.595497 1 C py 41 -4.591102 2 C py
Vector 154 Occ=0.000000D+00 E= 1.017588D+00
MO Center= 6.2D-01, 9.0D-01, -2.0D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 4.227923 5 C px 130 4.129565 5 C s
126 3.990862 5 C s 97 -3.527572 4 C s
180 3.141083 7 Cl s 128 3.019868 5 C py
159 2.649201 6 C s 39 2.483338 2 C s
98 2.196799 4 C px 225 -2.199113 8 C s
Vector 155 Occ=0.000000D+00 E= 1.038694D+00
MO Center= -1.2D-01, 6.3D-01, -1.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.422610 3 C s 196 -3.989249 7 Cl s
221 -3.773954 8 C s 126 3.662417 5 C s
14 3.477539 1 C s 10 3.460233 1 C s
132 -3.454342 5 C py 97 2.807134 4 C s
39 2.417847 2 C s 69 2.095292 3 C px
Vector 156 Occ=0.000000D+00 E= 1.041159D+00
MO Center= 5.5D-02, 6.4D-01, 2.8D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 7.184421 8 C s 69 -5.425289 3 C px
68 -3.695761 3 C s 279 -3.495572 10 O s
130 3.356081 5 C s 70 -3.218148 3 C py
73 -2.534165 3 C px 102 2.468914 4 C px
222 -2.272753 8 C px 40 2.155695 2 C px
Vector 157 Occ=0.000000D+00 E= 1.049389D+00
MO Center= 3.7D-02, 4.8D-01, -1.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 8.993867 8 C s 69 -7.277657 3 C px
97 -4.971198 4 C s 155 4.178697 6 C s
222 -3.383431 8 C px 10 -3.336093 1 C s
159 -2.954525 6 C s 68 -2.760057 3 C s
43 2.469032 2 C s 98 2.251876 4 C px
Vector 158 Occ=0.000000D+00 E= 1.067381D+00
MO Center= 3.0D-01, 9.9D-01, 6.8D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.905906 6 C s 97 6.689544 4 C s
225 -6.349240 8 C s 70 6.038821 3 C py
128 -4.953366 5 C py 283 4.850128 10 O s
99 4.200341 4 C py 159 4.072738 6 C s
279 -3.990488 10 O s 156 3.923243 6 C px
Vector 159 Occ=0.000000D+00 E= 1.084462D+00
MO Center= 1.7D+00, 8.7D-01, -5.1D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.884095 2 C s 72 12.617911 3 C s
10 -9.635942 1 C s 14 -7.792264 1 C s
44 -7.702087 2 C px 69 7.207280 3 C px
68 -6.909501 3 C s 130 -6.508451 5 C s
41 -5.890099 2 C py 155 5.734691 6 C s
Vector 160 Occ=0.000000D+00 E= 1.093205D+00
MO Center= 8.7D-01, 5.5D-01, -3.4D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.091002 6 C s 10 -7.397882 1 C s
279 7.163575 10 O s 39 6.454316 2 C s
221 5.819807 8 C s 283 -5.271759 10 O s
156 4.821636 6 C px 126 -4.677748 5 C s
225 3.947858 8 C s 128 -3.516447 5 C py
Vector 161 Occ=0.000000D+00 E= 1.106310D+00
MO Center= 1.2D+00, 1.1D+00, 1.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.203046 2 C s 68 -11.418773 3 C s
72 -11.371315 3 C s 155 7.356813 6 C s
41 -6.616745 2 C py 10 -6.415352 1 C s
14 6.233561 1 C s 70 -5.223764 3 C py
69 4.619516 3 C px 279 -4.189393 10 O s
Vector 162 Occ=0.000000D+00 E= 1.119646D+00
MO Center= 5.7D-01, 6.1D-01, -2.6D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.660646 3 C s 155 16.904018 6 C s
39 14.525039 2 C s 126 -11.604066 5 C s
130 -11.568162 5 C s 68 -10.656628 3 C s
10 -8.363869 1 C s 225 -8.030259 8 C s
128 -7.368122 5 C py 156 6.621630 6 C px
Vector 163 Occ=0.000000D+00 E= 1.133225D+00
MO Center= 2.8D+00, 5.5D-01, -5.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.397080 3 C s 130 -7.495542 5 C s
97 -6.676467 4 C s 254 -5.503960 9 O s
225 -5.320604 8 C s 283 4.004739 10 O s
227 -3.640543 8 C py 159 3.524940 6 C s
102 -2.902131 4 C px 250 2.870531 9 O s
Vector 164 Occ=0.000000D+00 E= 1.139697D+00
MO Center= 5.9D-01, 7.9D-01, -1.9D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.760586 1 C s 39 -7.278805 2 C s
155 -7.006150 6 C s 72 -6.455766 3 C s
68 5.518530 3 C s 126 5.238613 5 C s
225 4.473654 8 C s 40 4.212725 2 C px
156 -3.979751 6 C px 159 -3.799557 6 C s
Vector 165 Occ=0.000000D+00 E= 1.159002D+00
MO Center= -2.6D-01, 3.2D-01, -3.6D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 36.992192 4 C s 10 -29.624247 1 C s
39 22.838883 2 C s 126 -22.826630 5 C s
155 21.206392 6 C s 68 -19.588198 3 C s
69 15.295610 3 C px 99 11.942604 4 C py
156 10.775620 6 C px 12 10.354458 1 C py
Vector 166 Occ=0.000000D+00 E= 1.162200D+00
MO Center= 1.1D-01, 1.7D-01, -9.3D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.975728 6 C s 69 14.847338 3 C px
97 14.229849 4 C s 68 -13.932901 3 C s
39 13.403325 2 C s 221 -13.423483 8 C s
99 10.167367 4 C py 72 9.575775 3 C s
126 -9.540398 5 C s 10 -8.443462 1 C s
Vector 167 Occ=0.000000D+00 E= 1.176757D+00
MO Center= 9.5D-01, 4.7D-01, -8.6D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 21.635814 2 C s 126 -15.833446 5 C s
68 -10.358945 3 C s 10 -9.556161 1 C s
69 9.126565 3 C px 155 8.973161 6 C s
41 -8.705139 2 C py 72 -8.743312 3 C s
97 8.604676 4 C s 221 -6.876497 8 C s
Vector 168 Occ=0.000000D+00 E= 1.186917D+00
MO Center= 3.5D-01, 3.1D-01, 1.5D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.882693 1 C s 126 -5.904326 5 C s
98 -5.296353 4 C px 157 -4.668689 6 C py
14 -4.088683 1 C s 99 -3.291072 4 C py
279 3.198154 10 O s 221 -2.878110 8 C s
70 -2.859476 3 C py 40 2.815961 2 C px
Vector 169 Occ=0.000000D+00 E= 1.197286D+00
MO Center= 5.8D-01, 4.0D-01, -4.4D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 24.569373 5 C s 97 -18.293895 4 C s
68 16.636263 3 C s 39 -16.283198 2 C s
72 15.395202 3 C s 10 12.824372 1 C s
155 -11.966180 6 C s 221 -9.893517 8 C s
128 7.372340 5 C py 14 -7.208217 1 C s
Vector 170 Occ=0.000000D+00 E= 1.210317D+00
MO Center= 6.9D-01, 7.8D-01, -3.5D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 26.471886 3 C s 155 -23.939495 6 C s
10 21.119173 1 C s 126 17.150293 5 C s
97 -15.348492 4 C s 39 -11.398117 2 C s
156 -10.417586 6 C px 128 8.142536 5 C py
12 -8.019689 1 C py 221 -7.298005 8 C s
Vector 171 Occ=0.000000D+00 E= 1.223548D+00
MO Center= 9.9D-01, 7.5D-01, -2.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.831406 1 C s 250 -8.879970 9 O s
225 -8.393167 8 C s 159 6.506978 6 C s
222 6.279541 8 C px 43 -5.215410 2 C s
161 4.937652 6 C py 72 4.891371 3 C s
14 -4.144746 1 C s 15 3.988950 1 C px
Vector 172 Occ=0.000000D+00 E= 1.239647D+00
MO Center= 4.8D-01, 4.0D-01, -3.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.365994 3 C s 130 -8.457901 5 C s
14 -6.369264 1 C s 39 -6.230289 2 C s
131 -5.955876 5 C px 10 5.844133 1 C s
126 5.819181 5 C s 221 -5.476816 8 C s
225 -5.132108 8 C s 11 4.135754 1 C px
Vector 173 Occ=0.000000D+00 E= 1.253991D+00
MO Center= -6.3D-03, 6.0D-01, -1.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.554276 2 C s 155 -8.679389 6 C s
130 5.914747 5 C s 11 -5.339504 1 C px
43 -4.794693 2 C s 14 -3.883990 1 C s
132 3.879839 5 C py 15 3.781421 1 C px
159 3.775106 6 C s 157 -3.636907 6 C py
Vector 174 Occ=0.000000D+00 E= 1.285523D+00
MO Center= -1.2D+00, 9.6D-01, -2.0D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 11.562593 8 C s 159 -10.596033 6 C s
39 -9.648745 2 C s 126 -8.672459 5 C s
72 -6.783116 3 C s 221 6.750023 8 C s
155 6.714469 6 C s 43 6.526807 2 C s
10 6.020936 1 C s 97 5.714685 4 C s
Vector 175 Occ=0.000000D+00 E= 1.290625D+00
MO Center= -8.3D-03, 1.0D+00, 6.5D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.934490 5 C s 130 -10.244744 5 C s
159 -9.542776 6 C s 43 9.116279 2 C s
157 8.335749 6 C py 11 8.075502 1 C px
225 7.591580 8 C s 161 -7.002008 6 C py
15 -6.737319 1 C px 40 6.769026 2 C px
Vector 176 Occ=0.000000D+00 E= 1.302748D+00
MO Center= 3.5D-01, 1.0D+00, -1.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 14.835873 3 C s 97 -14.849817 4 C s
72 -10.571999 3 C s 14 6.928328 1 C s
99 -5.549660 4 C py 126 4.810044 5 C s
250 -4.692749 9 O s 130 4.533780 5 C s
102 4.165020 4 C px 70 -4.027164 3 C py
Vector 177 Occ=0.000000D+00 E= 1.308133D+00
MO Center= -1.7D-01, 9.1D-01, -1.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 12.219323 1 C s 221 -10.587154 8 C s
14 -7.777359 1 C s 72 5.618709 3 C s
157 -5.540116 6 C py 12 -4.402599 1 C py
155 -4.347945 6 C s 127 3.399524 5 C px
250 2.806476 9 O s 44 -2.738718 2 C px
Vector 178 Occ=0.000000D+00 E= 1.319459D+00
MO Center= -3.7D-01, 9.9D-01, -3.1D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 15.446525 1 C s 14 -10.630802 1 C s
72 9.940607 3 C s 68 -8.699037 3 C s
40 7.972382 2 C px 45 5.381102 2 C py
126 -5.316975 5 C s 225 4.589871 8 C s
159 -4.534859 6 C s 15 -4.491655 1 C px
Vector 179 Occ=0.000000D+00 E= 1.332200D+00
MO Center= -2.4D-01, 4.9D-01, 1.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 14.077284 3 C s 126 -7.610717 5 C s
72 -6.454222 3 C s 127 -5.075502 5 C px
221 -5.100421 8 C s 97 4.466883 4 C s
98 -4.399089 4 C px 14 4.052160 1 C s
10 -3.775454 1 C s 39 -2.995549 2 C s
Vector 180 Occ=0.000000D+00 E= 1.336868D+00
MO Center= -1.9D-01, 1.5D-01, 3.9D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.083524 5 C s 155 -9.805710 6 C s
72 8.756942 3 C s 68 -8.617901 3 C s
130 -6.500235 5 C s 221 -5.147855 8 C s
132 5.114889 5 C py 196 5.054977 7 Cl s
156 -4.883568 6 C px 128 4.739579 5 C py
Vector 181 Occ=0.000000D+00 E= 1.340725D+00
MO Center= 2.0D-01, 5.8D-01, -7.8D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 8.965642 3 C px 39 8.123454 2 C s
72 -7.802579 3 C s 130 5.231382 5 C s
10 -4.525024 1 C s 40 -4.506018 2 C px
222 4.224836 8 C px 11 -3.544874 1 C px
97 -3.123898 4 C s 225 3.127833 8 C s
Vector 182 Occ=0.000000D+00 E= 1.352050D+00
MO Center= -5.4D-01, 1.4D-01, -1.5D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -12.163899 3 C s 68 11.806160 3 C s
126 -10.906479 5 C s 97 -9.323938 4 C s
196 7.710764 7 Cl s 132 7.361287 5 C py
39 -7.314913 2 C s 225 7.075993 8 C s
130 6.951868 5 C s 73 -5.032068 3 C px
Vector 183 Occ=0.000000D+00 E= 1.374124D+00
MO Center= -3.0D-01, 1.9D-01, 3.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.206029 3 C s 97 -10.405113 4 C s
14 -7.677366 1 C s 225 7.604230 8 C s
159 -6.244545 6 C s 126 5.730704 5 C s
44 -5.658749 2 C px 39 -5.625215 2 C s
127 5.596236 5 C px 98 4.732714 4 C px
Vector 184 Occ=0.000000D+00 E= 1.380358D+00
MO Center= -1.2D-01, 3.5D-01, -1.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.693399 2 C s 97 -10.485753 4 C s
155 10.095107 6 C s 221 7.227264 8 C s
10 -6.669873 1 C s 68 -5.699663 3 C s
250 -5.015773 9 O s 127 4.755360 5 C px
11 -4.022714 1 C px 225 -3.650788 8 C s
Vector 185 Occ=0.000000D+00 E= 1.396127D+00
MO Center= -3.0D-01, 1.0D+00, -1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.337563 2 C s 97 -9.611575 4 C s
10 -9.239767 1 C s 155 7.776105 6 C s
250 6.461716 9 O s 11 -5.211577 1 C px
127 4.526115 5 C px 221 -3.844814 8 C s
16 3.813953 1 C py 98 3.634282 4 C px
Vector 186 Occ=0.000000D+00 E= 1.409687D+00
MO Center= 9.6D-01, 1.1D+00, 2.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.139276 1 C s 221 -6.815328 8 C s
130 -6.133226 5 C s 97 -5.219194 4 C s
161 -5.037578 6 C py 159 -4.687747 6 C s
10 4.357872 1 C s 72 -4.357089 3 C s
225 4.096328 8 C s 155 3.857192 6 C s
Vector 187 Occ=0.000000D+00 E= 1.426569D+00
MO Center= -5.4D-01, 6.1D-01, 1.1D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 22.209720 5 C s 68 20.860482 3 C s
10 20.515852 1 C s 97 -19.950529 4 C s
39 -17.894796 2 C s 155 -16.815187 6 C s
41 6.847454 2 C py 156 -6.659027 6 C px
12 -6.290459 1 C py 72 -5.624872 3 C s
Vector 188 Occ=0.000000D+00 E= 1.430891D+00
MO Center= -3.3D-01, 1.2D+00, 2.3D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.379505 3 C s 130 -16.982775 5 C s
155 -15.838801 6 C s 39 12.743247 2 C s
225 -9.551985 8 C s 159 7.317345 6 C s
73 6.827295 3 C px 102 -6.601723 4 C px
160 5.665996 6 C px 45 5.553995 2 C py
Vector 189 Occ=0.000000D+00 E= 1.449178D+00
MO Center= 3.5D-01, 4.1D-01, -6.6D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 19.079895 3 C py 97 12.741136 4 C s
40 -11.643868 2 C px 99 10.854380 4 C py
157 -10.605715 6 C py 126 -10.491893 5 C s
98 9.081520 4 C px 127 8.610305 5 C px
39 -8.406659 2 C s 128 -7.754075 5 C py
Vector 190 Occ=0.000000D+00 E= 1.474077D+00
MO Center= 3.0D-01, 4.9D-01, 8.4D-03, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.924911 6 C s 97 9.217658 4 C s
72 -8.153522 3 C s 225 8.020643 8 C s
130 7.162341 5 C s 126 -6.563542 5 C s
70 5.453378 3 C py 159 -4.743102 6 C s
221 3.937261 8 C s 235 -3.842083 8 C dxx
Vector 191 Occ=0.000000D+00 E= 1.502448D+00
MO Center= -1.3D-01, 3.6D-01, -1.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.556477 6 C s 10 -8.651466 1 C s
39 8.634433 2 C s 97 8.614838 4 C s
126 -7.597128 5 C s 68 -5.855685 3 C s
70 -4.403487 3 C py 98 -4.359066 4 C px
127 -4.120140 5 C px 225 4.091845 8 C s
Vector 192 Occ=0.000000D+00 E= 1.515148D+00
MO Center= 6.3D-01, 4.7D-01, 1.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 18.813478 3 C s 97 -16.263355 4 C s
126 14.147560 5 C s 39 -14.038830 2 C s
10 10.902990 1 C s 155 -10.636567 6 C s
14 5.890295 1 C s 222 5.312327 8 C px
132 -4.212212 5 C py 196 -3.913891 7 Cl s
Vector 193 Occ=0.000000D+00 E= 1.520730D+00
MO Center= -1.1D+00, 1.3D+00, -2.1D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.874793 1 C s 72 -13.471190 3 C s
10 -12.974362 1 C s 130 -10.182545 5 C s
97 -8.871166 4 C s 16 -8.671566 1 C py
103 7.440509 4 C py 74 -7.234082 3 C py
155 7.245016 6 C s 39 7.167287 2 C s
Vector 194 Occ=0.000000D+00 E= 1.558733D+00
MO Center= 1.3D+00, 4.4D-01, -3.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 14.837537 3 C s 39 -12.266396 2 C s
97 -10.683819 4 C s 126 10.076023 5 C s
10 8.412669 1 C s 221 -7.116335 8 C s
155 -6.297440 6 C s 130 5.461765 5 C s
14 -5.094720 1 C s 99 -4.069303 4 C py
Vector 195 Occ=0.000000D+00 E= 1.584991D+00
MO Center= 9.3D-01, 9.5D-01, 3.6D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -8.917503 8 C s 68 8.568302 3 C s
39 -5.513436 2 C s 69 -5.057265 3 C px
283 4.772503 10 O s 10 4.143854 1 C s
41 4.053572 2 C py 97 -3.992006 4 C s
217 3.999297 8 C s 235 3.787823 8 C dxx
Vector 196 Occ=0.000000D+00 E= 1.652490D+00
MO Center= -1.5D-01, 6.6D-01, -5.3D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.980668 3 C s 130 -9.790940 5 C s
225 -5.947412 8 C s 160 5.326781 6 C px
45 4.066657 2 C py 102 -3.862782 4 C px
70 3.682677 3 C py 131 -3.601832 5 C px
221 -3.464022 8 C s 159 3.424727 6 C s
Vector 197 Occ=0.000000D+00 E= 1.663141D+00
MO Center= 1.0D+00, 6.0D-01, -2.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.633296 3 C s 130 -7.201560 5 C s
68 6.154483 3 C s 45 3.394835 2 C py
97 -3.283857 4 C s 40 3.202860 2 C px
15 -2.803845 1 C px 43 2.664529 2 C s
10 2.412547 1 C s 74 -2.307762 3 C py
Vector 198 Occ=0.000000D+00 E= 1.670620D+00
MO Center= 4.6D-01, 6.3D-01, -2.5D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.147541 2 C s 68 -6.963350 3 C s
14 6.870888 1 C s 10 -5.059716 1 C s
126 -4.637707 5 C s 69 4.492128 3 C px
98 -4.416402 4 C px 155 4.407680 6 C s
130 -4.197757 5 C s 70 -3.876850 3 C py
Vector 199 Occ=0.000000D+00 E= 1.691596D+00
MO Center= -1.5D-01, 2.7D-01, -1.5D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.755931 3 C s 14 -6.160982 1 C s
155 -4.595733 6 C s 99 -3.889876 4 C py
103 -3.829929 4 C py 70 -3.671245 3 C py
131 -3.488113 5 C px 160 3.341110 6 C px
321 -3.121692 13 H s 225 -2.757305 8 C s
Vector 200 Occ=0.000000D+00 E= 1.728480D+00
MO Center= 2.2D+00, 9.9D-01, 2.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.608405 3 C s 97 -4.754230 4 C s
70 -2.508300 3 C py 155 -2.511337 6 C s
99 -2.447720 4 C py 126 2.157135 5 C s
10 1.994445 1 C s 250 -1.935432 9 O s
44 1.920911 2 C px 225 -1.840907 8 C s
Vector 201 Occ=0.000000D+00 E= 1.789357D+00
MO Center= -1.9D+00, -1.7D+00, 1.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -15.243751 7 Cl s 180 14.776644 7 Cl s
155 8.788147 6 C s 97 8.631306 4 C s
126 -7.801058 5 C s 132 -7.359526 5 C py
43 6.474129 2 C s 10 -5.268482 1 C s
225 5.076090 8 C s 209 -4.912005 7 Cl dyy
Vector 202 Occ=0.000000D+00 E= 1.809520D+00
MO Center= -6.7D-01, -2.9D-01, 1.3D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.962939 3 C s 196 -4.357277 7 Cl s
180 3.610508 7 Cl s 170 -3.419440 6 C dxy
97 3.231956 4 C s 141 3.233105 5 C dxy
112 2.682374 4 C dxy 14 -2.560628 1 C s
127 -2.487008 5 C px 132 -2.464644 5 C py
Vector 203 Occ=0.000000D+00 E= 1.826963D+00
MO Center= 2.3D+00, 4.2D-01, -3.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 2.950671 8 C s 235 -2.928797 8 C dxx
217 -2.363102 8 C s 98 -2.326881 4 C px
250 2.167816 9 O s 127 -2.149952 5 C px
239 -2.159876 8 C dyz 64 2.103890 3 C s
221 1.964561 8 C s 238 -1.962902 8 C dyy
Vector 204 Occ=0.000000D+00 E= 1.924685D+00
MO Center= -5.2D-01, 3.2D-01, -3.0D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.679652 3 C py 97 5.572552 4 C s
14 -3.993217 1 C s 155 -3.821825 6 C s
12 -3.376970 1 C py 99 3.104215 4 C py
10 2.987365 1 C s 40 -2.973075 2 C px
157 -2.984427 6 C py 83 2.786658 3 C dxy
Vector 205 Occ=0.000000D+00 E= 1.960006D+00
MO Center= -1.1D-01, 2.3D-01, 4.0D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.387401 5 C s 39 -3.231717 2 C s
170 -3.063106 6 C dxy 196 -2.988889 7 Cl s
14 -2.782053 1 C s 180 2.622395 7 Cl s
114 -2.585245 4 C dyy 83 2.235046 3 C dxy
69 -2.214069 3 C px 157 1.965807 6 C py
Vector 206 Occ=0.000000D+00 E= 1.972213D+00
MO Center= -9.1D-01, 1.3D+00, -3.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.949635 1 C s 39 -8.847589 2 C s
25 5.001489 1 C dxy 54 4.982866 2 C dxy
155 -4.850290 6 C s 69 -3.748659 3 C px
40 3.548681 2 C px 225 -3.140730 8 C s
11 2.996372 1 C px 196 2.842135 7 Cl s
Vector 207 Occ=0.000000D+00 E= 1.979271D+00
MO Center= 2.1D-01, 6.6D-01, -7.6D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -5.155790 7 Cl s 180 5.071080 7 Cl s
43 4.019187 2 C s 97 -3.745766 4 C s
126 3.327610 5 C s 53 2.908869 2 C dxx
85 -2.896098 3 C dyy 132 -2.895203 5 C py
159 -2.615816 6 C s 172 -2.479306 6 C dyy
Vector 208 Occ=0.000000D+00 E= 2.014553D+00
MO Center= -3.5D-01, -2.9D-01, -4.4D-05, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.677673 3 C s 169 -5.898045 6 C dxx
320 5.879964 13 H s 196 -5.305669 7 Cl s
330 5.237742 14 H s 93 -4.839715 4 C s
111 -4.776718 4 C dxx 10 4.727731 1 C s
72 4.743651 3 C s 97 -4.689178 4 C s
Vector 209 Occ=0.000000D+00 E= 2.031429D+00
MO Center= 1.6D+00, 3.8D-01, -9.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.440653 1 C s 196 -3.077963 7 Cl s
39 -2.990973 2 C s 126 2.969583 5 C s
180 2.709699 7 Cl s 155 -2.622783 6 C s
225 2.364176 8 C s 43 2.341411 2 C s
114 -2.312421 4 C dyy 151 -2.244288 6 C s
Vector 210 Occ=0.000000D+00 E= 2.104133D+00
MO Center= -7.1D-01, 6.9D-02, 6.6D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.204895 5 C s 155 -7.644609 6 C s
10 7.021106 1 C s 141 -6.794530 5 C dxy
97 -6.708611 4 C s 39 -5.686847 2 C s
112 -5.595939 4 C dxy 85 5.216585 3 C dyy
156 -5.208551 6 C px 35 -5.143901 2 C s
Vector 211 Occ=0.000000D+00 E= 2.181988D+00
MO Center= 6.0D-01, 5.8D-01, -3.6D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 -7.859026 4 C dxy 54 7.147590 2 C dxy
72 -6.610791 3 C s 310 -6.162729 12 H s
25 5.949509 1 C dxy 82 -5.764957 3 C dxx
320 -5.466452 13 H s 225 5.389948 8 C s
159 -5.110688 6 C s 39 -4.940368 2 C s
Vector 212 Occ=0.000000D+00 E= 2.218747D+00
MO Center= 2.9D-01, 7.4D-01, -5.2D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 8.450077 11 H s 25 7.415100 1 C dxy
27 -7.013040 1 C dyy 6 -6.663111 1 C s
169 6.625880 6 C dxx 10 6.492767 1 C s
330 -6.048695 14 H s 310 -5.220494 12 H s
54 4.431386 2 C dxy 56 4.417125 2 C dyy
Vector 213 Occ=0.000000D+00 E= 2.236005D+00
MO Center= 1.6D+00, 5.0D-01, -1.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.802081 2 C s 72 4.318967 3 C s
10 -3.978550 1 C s 25 -3.544367 1 C dxy
14 -3.310974 1 C s 300 -3.070268 11 H s
97 2.969679 4 C s 54 -2.940167 2 C dxy
155 2.922998 6 C s 69 2.874215 3 C px
Vector 214 Occ=0.000000D+00 E= 2.259882D+00
MO Center= -1.2D+00, -1.5D+00, 1.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 3.121901 1 C dxy 300 3.017133 11 H s
10 2.844994 1 C s 39 -2.387108 2 C s
130 2.365764 5 C s 54 2.126676 2 C dxy
310 -2.099900 12 H s 27 -2.045322 1 C dyy
169 2.055081 6 C dxx 330 -2.012093 14 H s
Vector 215 Occ=0.000000D+00 E= 2.266270D+00
MO Center= 1.1D+00, 6.7D-01, 3.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 5.646228 15 H s 68 -4.972715 3 C s
300 4.846052 11 H s 25 4.798666 1 C dxy
130 3.899125 5 C s 222 -3.616351 8 C px
14 -3.564777 1 C s 169 3.514357 6 C dxx
330 -3.410521 14 H s 27 -3.391757 1 C dyy
Vector 216 Occ=0.000000D+00 E= 2.299971D+00
MO Center= 2.1D+00, 1.0D+00, 3.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 10.275159 10 O s 340 -5.620650 15 H s
280 -4.908189 10 O px 68 4.413951 3 C s
69 3.006641 3 C px 222 3.007517 8 C px
239 -2.756729 8 C dyz 236 2.471842 8 C dxy
254 -2.466632 9 O s 238 -2.394220 8 C dyy
Vector 217 Occ=0.000000D+00 E= 2.349586D+00
MO Center= -1.9D+00, -2.2D+00, 1.6D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 1.666573 7 Cl dxz 279 -1.271582 10 O s
208 -1.107223 7 Cl dxz 130 -0.827813 5 C s
204 -0.818386 7 Cl dyz 225 -0.792635 8 C s
72 0.674694 3 C s 68 -0.607349 3 C s
283 0.609434 10 O s 280 0.596673 10 O px
Vector 218 Occ=0.000000D+00 E= 2.379370D+00
MO Center= 1.8D+00, 1.2D+00, 2.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 7.927185 10 O s 39 7.606972 2 C s
310 6.693121 12 H s 56 -6.177539 2 C dyy
10 -5.833434 1 C s 25 -5.796703 1 C dxy
300 -5.426555 11 H s 54 -5.227116 2 C dxy
35 -4.205178 2 C s 82 4.104874 3 C dxx
Vector 219 Occ=0.000000D+00 E= 2.404368D+00
MO Center= -1.7D+00, -2.1D+00, 1.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.424186 3 C s 300 -2.778476 11 H s
25 -2.733561 1 C dxy 14 -2.606431 1 C s
157 -2.598746 6 C py 169 -2.525735 6 C dxx
330 2.406070 14 H s 130 -2.289101 5 C s
126 -2.081224 5 C s 27 2.035117 1 C dyy
Vector 220 Occ=0.000000D+00 E= 2.419004D+00
MO Center= -1.9D+00, -2.1D+00, 1.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.511384 5 C s 126 3.767225 5 C s
98 3.227794 4 C px 70 2.721078 3 C py
161 2.321024 6 C py 225 -2.256874 8 C s
72 -1.790107 3 C s 159 1.716075 6 C s
102 1.696703 4 C px 99 1.674457 4 C py
Vector 221 Occ=0.000000D+00 E= 2.483420D+00
MO Center= -1.9D+00, -2.2D+00, 1.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 1.713578 7 Cl dyz 210 -1.540262 7 Cl dyz
202 0.826693 7 Cl dxz 208 -0.743017 7 Cl dxz
72 -0.637308 3 C s 225 0.640317 8 C s
144 -0.623385 5 C dyz 221 0.556364 8 C s
129 0.500805 5 C pz 130 0.502297 5 C s
Vector 222 Occ=0.000000D+00 E= 2.544570D+00
MO Center= 2.2D+00, 7.5D-01, 3.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -3.025896 2 C s 10 3.004164 1 C s
340 -2.743251 15 H s 221 -2.549294 8 C s
72 2.451712 3 C s 310 -2.003662 12 H s
14 -1.966612 1 C s 25 1.971392 1 C dxy
44 -1.942973 2 C px 239 1.908085 8 C dyz
Vector 223 Occ=0.000000D+00 E= 2.557332D+00
MO Center= 2.4D+00, -1.4D-01, -6.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 11.240528 9 O s 217 -4.417730 8 C s
252 3.561199 9 O py 223 3.325778 8 C py
251 -3.098373 9 O px 283 -2.943987 10 O s
222 -2.916910 8 C px 253 2.888324 9 O pz
224 2.763734 8 C pz 225 2.693430 8 C s
Vector 224 Occ=0.000000D+00 E= 2.616938D+00
MO Center= -7.5D-01, 3.8D-01, -2.5D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 1.633685 9 O s 68 -1.018156 3 C s
97 0.958993 4 C s 223 0.963048 8 C py
72 -0.936416 3 C s 222 -0.896396 8 C px
224 0.899087 8 C pz 279 -0.863476 10 O s
254 0.794712 9 O s 251 -0.765423 9 O px
Vector 225 Occ=0.000000D+00 E= 2.632431D+00
MO Center= -1.5D+00, -1.8D+00, 1.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.374953 5 C s 155 -7.550687 6 C s
10 6.602937 1 C s 97 -5.248117 4 C s
39 -5.144438 2 C s 68 4.922486 3 C s
180 -4.395263 7 Cl s 169 4.292718 6 C dxx
330 -3.959750 14 H s 25 3.117513 1 C dxy
Vector 226 Occ=0.000000D+00 E= 2.635012D+00
MO Center= -1.5D+00, -1.8D+00, 1.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.475915 4 C s 155 -5.633526 6 C s
127 -5.524887 5 C px 68 -2.966181 3 C s
98 -2.480820 4 C px 10 2.402782 1 C s
126 -2.375065 5 C s 70 2.255504 3 C py
225 2.256065 8 C s 112 2.003626 4 C dxy
Vector 227 Occ=0.000000D+00 E= 2.720106D+00
MO Center= 1.8D+00, 1.2D+00, 3.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.591545 3 C s 279 2.455651 10 O s
283 -2.241871 10 O s 221 2.180331 8 C s
235 -1.996484 8 C dxx 97 -1.965478 4 C s
130 -1.952339 5 C s 239 1.474842 8 C dyz
127 1.322845 5 C px 39 1.238752 2 C s
Vector 228 Occ=0.000000D+00 E= 2.771832D+00
MO Center= -1.3D+00, 5.2D-01, 8.5D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.224075 1 C pz 125 -1.159757 5 C pz
5 -0.908198 1 C pz 121 0.842925 5 C pz
173 -0.735503 6 C dyz 221 0.639943 8 C s
133 -0.547626 5 C pz 129 0.502761 5 C pz
55 0.433798 2 C dxz 86 -0.411014 3 C dyz
Vector 229 Occ=0.000000D+00 E= 2.789002D+00
MO Center= -1.3D+00, 4.4D-01, 2.0D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 1.403474 6 C pz 150 -1.023147 6 C pz
10 0.747360 1 C s 283 0.743796 10 O s
38 -0.731681 2 C pz 155 -0.716339 6 C s
96 -0.706907 4 C pz 39 -0.682019 2 C s
221 -0.668078 8 C s 68 0.662035 3 C s
Vector 230 Occ=0.000000D+00 E= 2.817795D+00
MO Center= -1.6D+00, 8.0D-01, 9.3D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 5.590631 11 H s 69 3.271042 3 C px
25 2.801121 1 C dxy 27 -2.808127 1 C dyy
14 2.785811 1 C s 141 -2.693361 5 C dxy
112 -2.614087 4 C dxy 159 2.548788 6 C s
6 -2.464185 1 C s 143 -2.447613 5 C dyy
Vector 231 Occ=0.000000D+00 E= 2.877748D+00
MO Center= 2.4D-01, 4.2D-01, -1.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 2.849013 12 H s 180 -1.832458 7 Cl s
56 -1.642163 2 C dyy 236 -1.492807 8 C dxy
35 -1.476141 2 C s 279 1.428461 10 O s
237 -1.393099 8 C dxz 169 -1.336453 6 C dxx
330 1.329300 14 H s 320 -1.221890 13 H s
Vector 232 Occ=0.000000D+00 E= 2.883309D+00
MO Center= 1.1D-01, 4.4D-01, 3.7D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -1.403431 5 C dxy 127 1.382689 5 C px
180 1.331323 7 Cl s 239 1.305220 8 C dyz
310 -1.139150 12 H s 191 1.127024 7 Cl py
330 -1.047236 14 H s 97 -1.032041 4 C s
169 1.016343 6 C dxx 96 -0.997368 4 C pz
Vector 233 Occ=0.000000D+00 E= 2.907233D+00
MO Center= -4.8D-01, 2.1D-01, -6.3D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 2.520391 5 C dxy 310 2.404729 12 H s
180 -2.099157 7 Cl s 191 -1.958255 7 Cl py
143 1.831181 5 C dyy 43 1.573311 2 C s
41 -1.559822 2 C py 169 -1.548832 6 C dxx
128 -1.499038 5 C py 130 -1.396971 5 C s
Vector 234 Occ=0.000000D+00 E= 2.934082D+00
MO Center= 1.3D+00, 5.9D-01, -1.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.587081 1 C s 130 -4.113414 5 C s
70 2.384150 3 C py 74 -2.343564 3 C py
40 -1.936666 2 C px 98 1.614925 4 C px
16 -1.592188 1 C py 103 1.527904 4 C py
225 -1.479135 8 C s 220 1.438808 8 C pz
Vector 235 Occ=0.000000D+00 E= 2.983269D+00
MO Center= -1.1D+00, 6.8D-01, -1.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.670606 6 C s 330 5.558003 14 H s
156 4.715258 6 C px 39 -3.809641 2 C s
41 3.253628 2 C py 169 -3.202408 6 C dxx
68 3.128950 3 C s 69 -3.110578 3 C px
151 -2.835940 6 C s 310 -2.706390 12 H s
Vector 236 Occ=0.000000D+00 E= 3.009459D+00
MO Center= -6.5D-01, -2.3D-02, -9.4D-05, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.069594 4 C s 99 3.412225 4 C py
320 2.882209 13 H s 39 -2.484331 2 C s
126 -2.420344 5 C s 98 -2.350407 4 C px
10 2.316063 1 C s 128 -2.255711 5 C py
180 -1.935732 7 Cl s 93 -1.811920 4 C s
Vector 237 Occ=0.000000D+00 E= 3.020297D+00
MO Center= 1.4D-02, 1.9D-01, -3.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.024347 4 C s 10 4.157365 1 C s
320 3.926588 13 H s 99 3.391151 4 C py
39 -3.149409 2 C s 93 -2.637665 4 C s
310 -2.639005 12 H s 130 -2.607245 5 C s
300 2.608232 11 H s 180 -2.381592 7 Cl s
Vector 238 Occ=0.000000D+00 E= 3.067187D+00
MO Center= -1.7D-01, 5.4D-01, 2.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -2.346338 10 O s 225 2.136287 8 C s
221 1.622962 8 C s 279 1.539141 10 O s
130 1.465904 5 C s 10 1.342057 1 C s
68 -1.314661 3 C s 44 -1.287554 2 C px
14 -1.247323 1 C s 155 -1.196988 6 C s
Vector 239 Occ=0.000000D+00 E= 3.107536D+00
MO Center= -3.3D-01, 6.3D-01, 1.1D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.440578 2 C s 126 -2.400082 5 C s
155 2.003580 6 C s 10 -1.828178 1 C s
320 1.537565 13 H s 128 -1.359854 5 C py
97 1.325756 4 C s 112 1.284231 4 C dxy
56 -1.234383 2 C dyy 82 1.204997 3 C dxx
Vector 240 Occ=0.000000D+00 E= 3.128607D+00
MO Center= -4.4D-01, 5.8D-01, -3.4D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.172752 5 C s 320 -1.715158 13 H s
39 -1.702348 2 C s 112 -1.367406 4 C dxy
141 -1.348436 5 C dxy 97 -1.305672 4 C s
114 1.156239 4 C dyy 128 1.061306 5 C py
67 -1.043622 3 C pz 143 -0.928528 5 C dyy
Vector 241 Occ=0.000000D+00 E= 3.152586D+00
MO Center= 2.0D+00, 4.8D-01, -2.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 6.468239 9 O s 279 -6.335912 10 O s
283 3.099105 10 O s 254 -2.124859 9 O s
267 -1.953201 9 O dyy 269 -1.945133 9 O dzz
264 -1.758449 9 O dxx 298 1.726160 10 O dzz
296 1.620437 10 O dyy 293 1.600884 10 O dxx
Vector 242 Occ=0.000000D+00 E= 3.175937D+00
MO Center= 4.9D-01, 3.5D-01, -2.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 5.465788 9 O s 97 -4.094784 4 C s
126 3.429641 5 C s 225 3.348010 8 C s
159 -2.667276 6 C s 69 -2.634929 3 C px
68 2.563850 3 C s 43 2.249612 2 C s
39 -2.097588 2 C s 141 -2.091550 5 C dxy
Vector 243 Occ=0.000000D+00 E= 3.194403D+00
MO Center= 1.1D+00, 8.1D-01, 7.6D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 4.038838 10 O s 97 3.990355 4 C s
283 -2.763872 10 O s 225 2.610961 8 C s
126 -2.439717 5 C s 10 -2.299606 1 C s
127 -2.203477 5 C px 72 -1.916672 3 C s
221 1.902552 8 C s 159 -1.719265 6 C s
Vector 244 Occ=0.000000D+00 E= 3.202219D+00
MO Center= -1.8D-01, 2.4D-01, -6.6D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.907596 5 C s 250 -3.770314 9 O s
300 -3.053390 11 H s 97 -2.429346 4 C s
69 -2.277614 3 C px 99 -2.261274 4 C py
68 1.902171 3 C s 221 1.860744 8 C s
56 -1.800776 2 C dyy 169 -1.748148 6 C dxx
Vector 245 Occ=0.000000D+00 E= 3.213224D+00
MO Center= -5.5D-01, 4.5D-01, -7.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.634889 6 C s 97 5.606353 4 C s
10 -5.024268 1 C s 39 4.608601 2 C s
69 3.156130 3 C px 68 -2.962510 3 C s
41 -2.370505 2 C py 99 2.264654 4 C py
130 -2.091956 5 C s 12 1.992534 1 C py
Vector 246 Occ=0.000000D+00 E= 3.242965D+00
MO Center= 3.0D-01, 6.6D-01, -7.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.256291 4 C s 10 -2.528311 1 C s
126 2.104187 5 C s 310 1.904433 12 H s
68 -1.741972 3 C s 155 -1.653559 6 C s
128 1.621249 5 C py 157 1.522081 6 C py
41 -1.506411 2 C py 127 -1.367208 5 C px
Vector 247 Occ=0.000000D+00 E= 3.291528D+00
MO Center= -3.8D-01, 8.4D-01, -3.0D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.444257 3 C s 279 1.944487 10 O s
126 -1.401518 5 C s 69 -1.296160 3 C px
99 -1.185191 4 C py 221 1.129331 8 C s
72 -0.953128 3 C s 330 0.826817 14 H s
130 0.819920 5 C s 156 0.821746 6 C px
Vector 248 Occ=0.000000D+00 E= 3.300159D+00
MO Center= -4.3D-01, 2.5D-01, -4.6D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.459679 1 C s 68 2.638892 3 C s
97 -2.644126 4 C s 221 -2.531991 8 C s
72 2.272545 3 C s 39 -1.518013 2 C s
310 -1.511995 12 H s 250 -1.302653 9 O s
41 1.274621 2 C py 14 -1.257622 1 C s
Vector 249 Occ=0.000000D+00 E= 3.314358D+00
MO Center= -3.7D-01, 3.2D-01, 2.8D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.010911 3 C s 10 3.405845 1 C s
221 -2.954151 8 C s 97 -2.700142 4 C s
14 -2.596667 1 C s 68 2.147234 3 C s
39 -2.103267 2 C s 16 1.832385 1 C py
155 -1.778013 6 C s 160 1.436102 6 C px
Vector 250 Occ=0.000000D+00 E= 3.337912D+00
MO Center= -3.2D-01, 3.9D-01, -6.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.382626 3 C s 72 -4.583942 3 C s
155 -3.917483 6 C s 130 3.866700 5 C s
97 -3.403528 4 C s 279 2.731680 10 O s
99 -2.709331 4 C py 126 -2.605776 5 C s
132 2.197465 5 C py 39 2.003532 2 C s
Vector 251 Occ=0.000000D+00 E= 3.339217D+00
MO Center= -9.1D-01, 7.5D-01, -2.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.678645 1 C s 97 -7.976955 4 C s
155 -4.226471 6 C s 126 4.034502 5 C s
156 -3.524795 6 C px 130 3.268374 5 C s
14 -2.937390 1 C s 40 2.630404 2 C px
70 -2.510850 3 C py 330 -2.401502 14 H s
Vector 252 Occ=0.000000D+00 E= 3.349179D+00
MO Center= -4.1D-01, 4.1D-01, -1.8D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.520289 3 C s 72 -2.907672 3 C s
155 -2.718047 6 C s 126 -1.968019 5 C s
130 1.963637 5 C s 10 -1.889017 1 C s
39 1.784315 2 C s 99 -1.685483 4 C py
330 1.688921 14 H s 221 1.495521 8 C s
Vector 253 Occ=0.000000D+00 E= 3.357695D+00
MO Center= -1.2D-01, 6.8D-01, -5.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.623182 2 C s 68 -6.776885 3 C s
155 4.892932 6 C s 72 -4.404193 3 C s
126 -4.226164 5 C s 41 -4.031514 2 C py
70 -3.147777 3 C py 12 2.663852 1 C py
225 2.593087 8 C s 69 2.541624 3 C px
Vector 254 Occ=0.000000D+00 E= 3.392791D+00
MO Center= -7.6D-01, 8.3D-01, -3.8D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.933925 6 C s 72 3.896990 3 C s
156 3.301336 6 C px 330 2.781654 14 H s
39 2.699840 2 C s 126 -2.652002 5 C s
10 -2.527834 1 C s 160 2.516451 6 C px
69 -2.420054 3 C px 151 -2.317176 6 C s
Vector 255 Occ=0.000000D+00 E= 3.411925D+00
MO Center= 4.1D-01, 6.1D-01, -7.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.322103 1 C s 155 -7.342307 6 C s
68 6.667977 3 C s 39 -5.764947 2 C s
126 4.386003 5 C s 156 -3.458719 6 C px
12 -3.428531 1 C py 221 -3.382379 8 C s
320 -2.330442 13 H s 128 2.247953 5 C py
Vector 256 Occ=0.000000D+00 E= 3.437608D+00
MO Center= 9.8D-02, 5.4D-01, -6.2D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.989147 5 C s 155 -4.579528 6 C s
221 -4.216269 8 C s 68 3.813746 3 C s
97 -2.954697 4 C s 156 -2.148351 6 C px
12 -1.920752 1 C py 128 1.906935 5 C py
320 -1.863019 13 H s 279 -1.824439 10 O s
Vector 257 Occ=0.000000D+00 E= 3.445525D+00
MO Center= -1.8D-01, 6.0D-01, -5.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -6.612230 2 C s 10 6.389962 1 C s
155 -5.968818 6 C s 68 5.551563 3 C s
12 -3.652315 1 C py 126 3.515842 5 C s
41 2.801559 2 C py 156 -2.767825 6 C px
35 2.378521 2 C s 300 2.368756 11 H s
Vector 258 Occ=0.000000D+00 E= 3.467360D+00
MO Center= 3.0D-01, 4.5D-01, 9.6D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.879017 2 C s 279 -4.347273 10 O s
70 -4.262993 3 C py 97 -4.022724 4 C s
10 -2.612132 1 C s 14 -2.579252 1 C s
126 2.512714 5 C s 223 2.521054 8 C py
72 2.324592 3 C s 99 -2.286498 4 C py
Vector 259 Occ=0.000000D+00 E= 3.478124D+00
MO Center= 9.1D-02, 5.6D-01, -6.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -4.462424 5 C s 14 4.394228 1 C s
155 -4.242356 6 C s 250 -4.165775 9 O s
126 3.975055 5 C s 279 3.724231 10 O s
97 -3.507103 4 C s 68 3.201727 3 C s
236 -3.044248 8 C dxy 70 -2.942860 3 C py
Vector 260 Occ=0.000000D+00 E= 3.509357D+00
MO Center= -8.6D-02, 6.1D-01, -4.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.262150 3 C s 14 -4.277564 1 C s
221 -3.566549 8 C s 155 -2.846930 6 C s
98 2.230278 4 C px 68 2.155039 3 C s
103 -2.154387 4 C py 126 2.146762 5 C s
10 2.102256 1 C s 279 2.093573 10 O s
Vector 261 Occ=0.000000D+00 E= 3.527272D+00
MO Center= -2.3D-01, 6.0D-01, -4.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.240542 5 C s 155 -3.784839 6 C s
221 -3.648762 8 C s 68 3.287306 3 C s
97 -3.212877 4 C s 128 3.187894 5 C py
72 -3.086803 3 C s 130 3.024568 5 C s
156 -2.341688 6 C px 25 1.997576 1 C dxy
Vector 262 Occ=0.000000D+00 E= 3.538905D+00
MO Center= -7.0D-01, 8.9D-01, 2.4D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.457895 3 C s 130 -3.345350 5 C s
126 -2.791237 5 C s 128 -2.068976 5 C py
40 2.031520 2 C px 54 -1.928974 2 C dxy
45 1.806737 2 C py 70 -1.684613 3 C py
98 -1.641547 4 C px 25 -1.597753 1 C dxy
Vector 263 Occ=0.000000D+00 E= 3.555335D+00
MO Center= -4.2D-01, 6.7D-01, 2.5D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.833934 3 C s 97 -2.614288 4 C s
10 2.243092 1 C s 69 -2.130208 3 C px
68 1.845256 3 C s 130 -1.848117 5 C s
40 1.771302 2 C px 45 1.602184 2 C py
70 -1.434366 3 C py 155 -1.328457 6 C s
Vector 264 Occ=0.000000D+00 E= 3.562751D+00
MO Center= -3.1D-01, 4.4D-01, -1.6D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.128537 4 C s 68 -4.026891 3 C s
39 3.399486 2 C s 69 3.233073 3 C px
330 3.159485 14 H s 99 2.906385 4 C py
126 -2.914303 5 C s 221 -2.461661 8 C s
169 -2.261460 6 C dxx 320 1.928787 13 H s
Vector 265 Occ=0.000000D+00 E= 3.569689D+00
MO Center= -2.3D-01, 4.7D-01, -3.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 -3.703246 10 O s 250 3.500841 9 O s
69 -2.966946 3 C px 39 -2.768643 2 C s
10 2.397804 1 C s 72 2.388976 3 C s
223 2.037087 8 C py 224 1.965975 8 C pz
236 1.428815 8 C dxy 14 -1.412902 1 C s
Vector 266 Occ=0.000000D+00 E= 3.599444D+00
MO Center= -2.6D-02, 5.9D-01, -3.1D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.202460 2 C s 97 9.776424 4 C s
10 -9.356944 1 C s 68 -9.388982 3 C s
126 -8.816536 5 C s 69 8.656105 3 C px
155 7.067526 6 C s 41 -4.777276 2 C py
99 4.464546 4 C py 300 -4.433271 11 H s
Vector 267 Occ=0.000000D+00 E= 3.615439D+00
MO Center= -1.9D-01, 2.5D-01, -3.4D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 1.831114 10 O s 155 -1.494215 6 C s
237 -1.498241 8 C dxz 250 -1.427586 9 O s
126 1.317207 5 C s 84 -1.237738 3 C dxz
171 1.001077 6 C dxz 78 0.973437 3 C dxz
144 -0.966873 5 C dyz 236 -0.938417 8 C dxy
Vector 268 Occ=0.000000D+00 E= 3.665717D+00
MO Center= 6.6D-01, 7.1D-01, -5.9D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -4.485383 3 C s 39 4.168427 2 C s
72 -3.739118 3 C s 97 3.027421 4 C s
126 -2.708851 5 C s 221 -2.672408 8 C s
225 2.031402 8 C s 250 1.955997 9 O s
172 -1.800031 6 C dyy 222 -1.753624 8 C px
Vector 269 Occ=0.000000D+00 E= 3.691608D+00
MO Center= 2.5D-01, 6.0D-01, 5.2D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.264625 6 C s 10 -4.256161 1 C s
221 -3.960726 8 C s 126 -3.900292 5 C s
69 3.672957 3 C px 39 2.643081 2 C s
97 2.270617 4 C s 35 -2.025199 2 C s
222 1.978513 8 C px 12 1.899682 1 C py
Vector 270 Occ=0.000000D+00 E= 3.694935D+00
MO Center= -3.5D-02, 3.7D-01, -4.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.950655 1 C s 155 -2.761772 6 C s
39 -2.437433 2 C s 69 -2.435869 3 C px
320 -2.396243 13 H s 72 -2.303497 3 C s
93 2.114225 4 C s 111 2.023010 4 C dxx
84 1.838421 3 C dxz 114 1.564654 4 C dyy
Vector 271 Occ=0.000000D+00 E= 3.726587D+00
MO Center= -2.2D-01, 7.6D-01, 2.5D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.619359 6 C s 225 -4.627207 8 C s
130 3.783309 5 C s 43 -3.530544 2 C s
161 3.380188 6 C py 10 -3.349066 1 C s
39 3.266716 2 C s 15 3.250320 1 C px
11 -3.054677 1 C px 155 3.055578 6 C s
Vector 272 Occ=0.000000D+00 E= 3.737776D+00
MO Center= -3.1D-02, 7.5D-01, -7.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.982452 6 C s 39 7.186524 2 C s
126 -6.795129 5 C s 69 6.145328 3 C px
10 -6.109859 1 C s 97 5.967457 4 C s
68 -5.433233 3 C s 41 -5.074948 2 C py
221 -3.992153 8 C s 156 3.134901 6 C px
Vector 273 Occ=0.000000D+00 E= 3.740901D+00
MO Center= 1.1D-01, 5.9D-01, -3.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.603655 1 C s 130 -3.939416 5 C s
70 2.410902 3 C py 300 -2.420354 11 H s
25 -2.341598 1 C dxy 83 -2.344078 3 C dxy
310 2.235923 12 H s 56 -2.131958 2 C dyy
170 2.083383 6 C dxy 35 -2.072402 2 C s
Vector 274 Occ=0.000000D+00 E= 3.757852D+00
MO Center= 1.8D-01, 4.9D-01, -3.5D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.628813 1 C s 72 -3.786864 3 C s
44 3.094323 2 C px 225 -2.658354 8 C s
69 -2.229601 3 C px 159 2.016432 6 C s
68 1.960378 3 C s 127 -1.951590 5 C px
41 1.611546 2 C py 86 1.597444 3 C dyz
Vector 275 Occ=0.000000D+00 E= 3.812447D+00
MO Center= 1.4D+00, 1.6D+00, 6.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.049506 5 C s 155 -2.743628 6 C s
39 -2.653223 2 C s 97 -2.417262 4 C s
98 2.051548 4 C px 85 -1.834375 3 C dyy
221 1.790136 8 C s 250 1.771822 9 O s
10 1.687290 1 C s 54 -1.516169 2 C dxy
Vector 276 Occ=0.000000D+00 E= 3.849954D+00
MO Center= 1.2D+00, 7.9D-01, -9.2D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.469273 4 C s 126 -7.298357 5 C s
155 5.873793 6 C s 10 -5.729547 1 C s
68 -4.929422 3 C s 39 4.544270 2 C s
25 3.918492 1 C dxy 56 3.567768 2 C dyy
310 -3.497739 12 H s 300 3.126412 11 H s
Vector 277 Occ=0.000000D+00 E= 3.924723D+00
MO Center= -6.7D-01, 7.5D-01, -4.0D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 15.321103 5 C s 68 14.584680 3 C s
97 -13.849220 4 C s 155 -11.940389 6 C s
39 -11.471500 2 C s 10 9.873382 1 C s
25 -9.007594 1 C dxy 54 -6.589137 2 C dxy
156 -5.382937 6 C px 112 5.192302 4 C dxy
Vector 278 Occ=0.000000D+00 E= 3.934151D+00
MO Center= -1.7D+00, 1.3D+00, 4.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.258039 3 C s 126 5.204074 5 C s
97 -4.335425 4 C s 39 -4.099529 2 C s
155 -3.914277 6 C s 10 3.426424 1 C s
25 -3.142508 1 C dxy 112 1.991026 4 C dxy
54 -1.873556 2 C dxy 156 -1.819482 6 C px
Vector 279 Occ=0.000000D+00 E= 3.944085D+00
MO Center= -1.9D-01, 6.1D-01, -3.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 3.029320 3 C dxy 170 2.983508 6 C dxy
159 -2.891933 6 C s 225 2.761848 8 C s
70 -2.697983 3 C py 54 -2.502067 2 C dxy
97 -2.365632 4 C s 43 2.250342 2 C s
40 2.139009 2 C px 111 2.068609 4 C dxx
Vector 280 Occ=0.000000D+00 E= 3.971334D+00
MO Center= -8.0D-01, 2.1D-01, 3.6D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.817086 1 C s 159 0.751187 6 C s
221 -0.738781 8 C s 225 -0.703790 8 C s
325 -0.695428 13 H pz 335 0.680484 14 H pz
171 -0.670358 6 C dxz 328 0.649232 13 H pz
165 0.632969 6 C dxz 338 -0.632486 14 H pz
Vector 281 Occ=0.000000D+00 E= 3.979441D+00
MO Center= 1.8D-01, -6.8D-02, 5.8D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.875332 13 H pz 40 0.843641 2 C px
130 0.837925 5 C s 25 0.820862 1 C dxy
72 -0.813272 3 C s 328 -0.775550 13 H pz
70 -0.721943 3 C py 115 -0.697303 4 C dyz
155 0.684825 6 C s 57 -0.663185 2 C dyz
Vector 282 Occ=0.000000D+00 E= 3.993781D+00
MO Center= -8.7D-01, 1.9D+00, -5.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.344192 5 C s 155 -2.311395 6 C s
25 -1.731732 1 C dxy 39 -1.688670 2 C s
68 1.694986 3 C s 97 -1.571642 4 C s
41 1.340242 2 C py 69 -1.197720 3 C px
54 -1.143099 2 C dxy 300 -1.072877 11 H s
Vector 283 Occ=0.000000D+00 E= 4.037856D+00
MO Center= -1.1D-01, 7.4D-01, -1.6D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -5.933799 3 C s 39 5.475076 2 C s
97 5.356494 4 C s 72 4.216289 3 C s
130 -2.693531 5 C s 54 -2.598546 2 C dxy
112 2.444088 4 C dxy 330 -2.435903 14 H s
320 2.394426 13 H s 225 -2.347562 8 C s
Vector 284 Occ=0.000000D+00 E= 4.075398D+00
MO Center= -3.7D-01, 4.1D-01, 4.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.345883 3 C s 155 -10.132114 6 C s
10 9.915714 1 C s 97 -9.785178 4 C s
126 7.394148 5 C s 39 -6.733849 2 C s
6 -4.198510 1 C s 300 4.218905 11 H s
27 -3.980998 1 C dyy 151 3.566665 6 C s
Vector 285 Occ=0.000000D+00 E= 4.076178D+00
MO Center= -6.8D-01, 1.4D+00, -3.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -6.723976 6 C s 126 6.152458 5 C s
10 5.057361 1 C s 97 -4.821702 4 C s
310 3.583896 12 H s 82 3.397889 3 C dxx
330 -3.173074 14 H s 56 -2.843416 2 C dyy
68 2.842069 3 C s 169 2.787002 6 C dxx
Vector 286 Occ=0.000000D+00 E= 4.092794D+00
MO Center= -1.7D-01, 3.7D-01, -1.7D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.822162 2 C s 97 -4.738414 4 C s
169 -4.399018 6 C dxx 155 4.339635 6 C s
330 4.191716 14 H s 112 -3.279012 4 C dxy
151 -3.234142 6 C s 56 -3.004335 2 C dyy
10 -2.894504 1 C s 320 -2.847659 13 H s
Vector 287 Occ=0.000000D+00 E= 4.109180D+00
MO Center= -1.2D-01, 9.9D-01, 1.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.200838 1 C s 39 -9.733533 2 C s
126 5.933042 5 C s 155 -5.768324 6 C s
68 4.286875 3 C s 72 4.031684 3 C s
14 -3.745900 1 C s 112 3.526692 4 C dxy
320 3.315434 13 H s 41 3.167080 2 C py
Vector 288 Occ=0.000000D+00 E= 4.142828D+00
MO Center= -2.0D-01, 7.3D-01, 1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.299309 5 C s 155 -4.202442 6 C s
93 3.089952 4 C s 122 -3.093874 5 C s
320 -3.036378 13 H s 111 2.991600 4 C dxx
35 2.768140 2 C s 140 -2.609918 5 C dxx
172 2.492609 6 C dyy 56 2.368572 2 C dyy
Vector 289 Occ=0.000000D+00 E= 4.170671D+00
MO Center= 1.1D+00, 1.3D+00, 5.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 3.834920 3 C dxx 320 3.210138 13 H s
114 -2.834464 4 C dyy 93 -2.705674 4 C s
169 -2.544363 6 C dxx 112 2.499351 4 C dxy
56 -2.252318 2 C dyy 72 2.187607 3 C s
111 -2.138171 4 C dxx 64 2.119774 3 C s
Vector 290 Occ=0.000000D+00 E= 4.174090D+00
MO Center= -1.8D-01, 2.3D-01, 5.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.816402 2 C s 70 -3.733737 3 C py
98 -3.555034 4 C px 126 -3.114500 5 C s
169 -2.808181 6 C dxx 99 -2.791188 4 C py
143 2.340414 5 C dyy 330 2.267560 14 H s
141 1.914901 5 C dxy 6 1.814124 1 C s
Vector 291 Occ=0.000000D+00 E= 4.191739D+00
MO Center= 1.6D+00, 1.6D+00, 6.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.667498 3 C s 130 -3.551693 5 C s
10 3.251586 1 C s 155 -2.428226 6 C s
126 2.168942 5 C s 83 -2.028904 3 C dxy
6 -1.998619 1 C s 39 -1.964507 2 C s
102 -1.965073 4 C px 310 -1.966011 12 H s
Vector 292 Occ=0.000000D+00 E= 4.265564D+00
MO Center= -1.6D+00, 7.2D-01, 2.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 -3.665393 11 H s 157 3.621012 6 C py
10 -3.405678 1 C s 310 3.416080 12 H s
6 3.207849 1 C s 24 3.032632 1 C dxx
169 -3.036844 6 C dxx 27 2.911854 1 C dyy
56 -2.852836 2 C dyy 128 2.790277 5 C py
Vector 293 Occ=0.000000D+00 E= 4.309209D+00
MO Center= -3.3D-01, 1.7D+00, -9.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 6.295737 2 C px 11 5.711315 1 C px
10 5.518843 1 C s 70 -4.895434 3 C py
157 4.264992 6 C py 68 -3.417181 3 C s
126 3.356034 5 C s 39 -3.202799 2 C s
159 -3.145067 6 C s 25 -2.568922 1 C dxy
Vector 294 Occ=0.000000D+00 E= 4.329992D+00
MO Center= -8.0D-01, 6.1D-01, -1.2D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -6.833966 2 C s 10 6.272577 1 C s
130 6.135813 5 C s 25 -5.796039 1 C dxy
54 -5.306074 2 C dxy 310 4.361732 12 H s
68 4.269441 3 C s 14 -4.228795 1 C s
70 3.690130 3 C py 157 -3.313888 6 C py
Vector 295 Occ=0.000000D+00 E= 4.387388D+00
MO Center= -2.3D-01, -8.9D-02, -2.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 6.714534 3 C py 40 -5.305947 2 C px
127 5.210012 5 C px 98 5.159967 4 C px
157 -4.481995 6 C py 68 -4.204250 3 C s
99 3.988129 4 C py 126 3.878073 5 C s
11 -3.536701 1 C px 225 -2.991802 8 C s
Vector 296 Occ=0.000000D+00 E= 4.474160D+00
MO Center= -5.5D-01, 3.7D-01, -2.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 5.923307 4 C dxy 68 5.825076 3 C s
85 -5.714483 3 C dyy 6 -5.234449 1 C s
300 5.006354 11 H s 35 4.632161 2 C s
53 4.499150 2 C dxx 64 -4.454054 3 C s
172 4.383108 6 C dyy 24 -4.205544 1 C dxx
Vector 297 Occ=0.000000D+00 E= 4.513181D+00
MO Center= 1.8D-01, 3.6D-01, -4.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -6.858036 4 C s 68 6.391195 3 C s
330 -5.280133 14 H s 39 -4.894333 2 C s
72 -4.889774 3 C s 112 4.521092 4 C dxy
169 4.372901 6 C dxx 221 4.253144 8 C s
320 3.992384 13 H s 14 3.950578 1 C s
Vector 298 Occ=0.000000D+00 E= 4.597071D+00
MO Center= -1.8D+00, -1.9D+00, 1.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 11.735161 7 Cl s 196 -8.709079 7 Cl s
155 6.514487 6 C s 179 6.287742 7 Cl s
97 5.907915 4 C s 126 -5.560369 5 C s
206 -4.500242 7 Cl dxx 209 -4.487845 7 Cl dyy
211 -4.423644 7 Cl dzz 68 -4.344019 3 C s
Vector 299 Occ=0.000000D+00 E= 4.659683D+00
MO Center= -9.2D-01, 1.2D+00, -4.7D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.940161 2 C s 320 2.399881 13 H s
72 -2.012626 3 C s 155 2.021067 6 C s
10 1.985874 1 C s 300 -1.873141 11 H s
97 -1.751460 4 C s 68 -1.708331 3 C s
112 1.710201 4 C dxy 126 -1.667822 5 C s
Vector 300 Occ=0.000000D+00 E= 4.798907D+00
MO Center= -5.7D-01, 2.9D-01, -1.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 3.600672 7 Cl s 72 2.909113 3 C s
68 2.735232 3 C s 155 -2.470963 6 C s
330 2.332246 14 H s 310 -2.282642 12 H s
112 2.161208 4 C dxy 130 -2.125556 5 C s
169 -2.014655 6 C dxx 45 1.639218 2 C py
Vector 301 Occ=0.000000D+00 E= 4.915070D+00
MO Center= -3.9D-01, 6.0D-01, -4.9D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.256262 4 C dxy 225 -2.124291 8 C s
180 2.077320 7 Cl s 25 -2.049197 1 C dxy
97 -2.008247 4 C s 320 1.984090 13 H s
141 1.712212 5 C dxy 155 -1.683563 6 C s
15 1.674478 1 C px 73 1.637628 3 C px
Vector 302 Occ=0.000000D+00 E= 5.020524D+00
MO Center= 2.5D+00, 1.6D+00, 5.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.672315 3 C s 14 -4.920044 1 C s
44 -3.593375 2 C px 130 -2.159467 5 C s
225 2.098558 8 C s 15 -1.980320 1 C px
103 -1.889326 4 C py 159 -1.783231 6 C s
102 -1.597603 4 C px 131 -1.379347 5 C px
Vector 303 Occ=0.000000D+00 E= 5.054565D+00
MO Center= -2.1D-01, -1.0D-01, -1.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.088430 5 C s 102 1.768001 4 C px
10 -1.734154 1 C s 160 1.606913 6 C px
151 -1.510183 6 C s 123 -1.482057 5 C px
39 1.400196 2 C s 152 -1.380782 6 C px
155 1.374563 6 C s 94 -1.230421 4 C px
Vector 304 Occ=0.000000D+00 E= 5.072335D+00
MO Center= 3.9D-01, 7.7D-01, -1.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.045548 3 C s 130 -3.909098 5 C s
14 -2.169623 1 C s 102 -2.093949 4 C px
45 1.984734 2 C py 131 -1.791610 5 C px
196 -1.694388 7 Cl s 83 1.653764 3 C dxy
132 -1.565348 5 C py 160 1.242518 6 C px
Vector 305 Occ=0.000000D+00 E= 5.085497D+00
MO Center= 1.7D+00, -6.0D-02, -4.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.072059 3 C s 130 -2.568597 5 C s
14 -2.187160 1 C s 103 -1.575475 4 C py
83 -1.518487 3 C dxy 70 1.502995 3 C py
35 -1.235022 2 C s 102 -1.129520 4 C px
44 -1.035608 2 C px 66 1.030520 3 C py
Vector 306 Occ=0.000000D+00 E= 5.146657D+00
MO Center= -1.2D+00, 1.5D+00, -6.1D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 4.407678 1 C dxy 169 3.767992 6 C dxx
54 3.703346 2 C dxy 300 3.446653 11 H s
27 -3.241950 1 C dyy 330 -2.870539 14 H s
6 -2.816767 1 C s 310 -2.713352 12 H s
56 2.683137 2 C dyy 97 2.529325 4 C s
Vector 307 Occ=0.000000D+00 E= 5.237055D+00
MO Center= 2.3D+00, 5.1D-02, -6.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 1.966696 8 C px 68 1.907846 3 C s
130 1.907158 5 C s 69 1.583261 3 C px
25 1.439661 1 C dxy 54 1.375916 2 C dxy
39 -1.298120 2 C s 247 1.251480 9 O px
35 1.221673 2 C s 56 1.193374 2 C dyy
Vector 308 Occ=0.000000D+00 E= 5.258448D+00
MO Center= -2.5D-01, 4.9D-01, -9.1D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 3.718210 3 C dxy 66 -2.663363 3 C py
170 2.479080 6 C dxy 36 2.304307 2 C px
153 2.312210 6 C py 123 -2.182443 5 C px
7 2.080993 1 C px 56 1.883754 2 C dyy
94 -1.885140 4 C px 95 -1.598125 4 C py
Vector 309 Occ=0.000000D+00 E= 5.550003D+00
MO Center= 2.6D+00, 1.5D+00, 4.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 1.746712 10 O px 250 -1.571173 9 O s
72 1.533740 3 C s 221 -1.472132 8 C s
217 1.447977 8 C s 130 -1.199661 5 C s
238 1.159843 8 C dyy 239 1.155019 8 C dyz
272 -1.155149 10 O px 223 -0.995990 8 C py
Vector 310 Occ=0.000000D+00 E= 5.983230D+00
MO Center= 2.6D+00, 9.7D-01, 6.8D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 1.862340 8 C s 68 -1.644475 3 C s
72 -1.573810 3 C s 218 -1.509764 8 C px
39 1.485342 2 C s 14 1.199952 1 C s
217 -1.179342 8 C s 278 -1.047955 10 O pz
10 -1.030417 1 C s 126 -0.970335 5 C s
Vector 311 Occ=0.000000D+00 E= 6.343206D+00
MO Center= 2.7D+00, 6.8D-01, -1.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.935332 4 C s 219 1.911097 8 C py
236 1.893082 8 C dxy 70 1.595540 3 C py
220 1.555589 8 C pz 237 1.468846 8 C dxz
217 -1.340211 8 C s 248 1.296145 9 O py
250 1.100656 9 O s 249 1.055430 9 O pz
Vector 312 Occ=0.000000D+00 E= 6.786465D+00
MO Center= 2.9D+00, 2.4D-01, -5.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.377231 3 C py 260 -1.230796 9 O dxz
130 1.147602 5 C s 98 1.093439 4 C px
39 -1.054406 2 C s 14 -0.824689 1 C s
127 0.801782 5 C px 126 0.763425 5 C s
259 0.698262 9 O dxy 266 0.642072 9 O dxz
Vector 313 Occ=0.000000D+00 E= 6.841402D+00
MO Center= 2.8D+00, 1.3D+00, 3.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
288 1.219663 10 O dxy 289 -1.181359 10 O dxz
70 0.798736 3 C py 294 -0.784339 10 O dxy
236 0.764487 8 C dxy 130 0.681061 5 C s
83 0.642409 3 C dxy 295 0.631984 10 O dxz
40 -0.619949 2 C px 39 -0.597549 2 C s
Vector 314 Occ=0.000000D+00 E= 6.860868D+00
MO Center= 2.9D+00, -3.8D-02, -7.5D-01, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.160412 1 C s 262 1.051248 9 O dyz
259 0.957537 9 O dxy 39 0.929856 2 C s
72 -0.841784 3 C s 225 -0.765393 8 C s
223 0.744221 8 C py 265 -0.657517 9 O dxy
127 0.652025 5 C px 159 0.654870 6 C s
Vector 315 Occ=0.000000D+00 E= 6.976547D+00
MO Center= 2.8D+00, 1.2D+00, 2.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.885658 6 C s 225 -0.889891 8 C s
290 0.864611 10 O dyy 292 -0.845291 10 O dzz
43 -0.723550 2 C s 70 0.625575 3 C py
298 0.615216 10 O dzz 16 0.601715 1 C py
40 -0.602223 2 C px 296 -0.591555 10 O dyy
Vector 316 Occ=0.000000D+00 E= 7.097244D+00
MO Center= 2.9D+00, 1.9D-01, -5.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.047179 3 C px 85 -0.870643 3 C dyy
260 -0.799100 9 O dxz 263 0.750114 9 O dzz
261 -0.712347 9 O dyy 236 -0.708612 8 C dxy
259 0.711766 9 O dxy 266 0.671817 9 O dxz
269 -0.658296 9 O dzz 97 0.597537 4 C s
Vector 317 Occ=0.000000D+00 E= 7.159658D+00
MO Center= 2.8D+00, 1.2D+00, 2.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 2.999768 10 O s 236 1.620297 8 C dxy
280 -1.420722 10 O px 237 1.329845 8 C dxz
340 -1.132149 15 H s 223 -1.056693 8 C py
224 -0.956708 8 C pz 69 0.885167 3 C px
217 -0.881177 8 C s 287 -0.859386 10 O dxx
Vector 318 Occ=0.000000D+00 E= 7.212828D+00
MO Center= 2.8D+00, 6.9D-01, -1.8D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 3.569802 10 O s 250 -2.791833 9 O s
236 -1.513059 8 C dxy 223 -1.449306 8 C py
224 -1.371495 8 C pz 291 -1.329057 10 O dyz
297 1.179546 10 O dyz 83 -1.172591 3 C dxy
262 1.085602 9 O dyz 68 1.078609 3 C s
Vector 319 Occ=0.000000D+00 E= 7.293284D+00
MO Center= 2.9D+00, 4.8D-01, -3.5D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.314968 9 O s 283 -1.831708 10 O s
279 1.735877 10 O s 239 -1.559694 8 C dyz
340 -1.547727 15 H s 69 1.502840 3 C px
251 -1.508620 9 O px 238 -1.492213 8 C dyy
73 1.257962 3 C px 240 -1.225451 8 C dzz
Vector 320 Occ=0.000000D+00 E= 7.388489D+00
MO Center= 2.8D+00, 1.0D+00, 5.4D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -3.773222 9 O s 68 3.573041 3 C s
279 -2.769717 10 O s 39 -2.486021 2 C s
225 -2.473701 8 C s 217 2.439435 8 C s
97 -2.405259 4 C s 235 2.386786 8 C dxx
238 2.127109 8 C dyy 221 -2.074122 8 C s
Vector 321 Occ=0.000000D+00 E= 7.474107D+00
MO Center= 2.8D+00, 1.3D+00, 2.5D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 2.129634 10 O s 340 -1.716708 15 H s
235 -1.547964 8 C dxx 72 1.450987 3 C s
295 -1.265713 10 O dxz 289 1.184298 10 O dxz
130 -1.160528 5 C s 294 -1.155340 10 O dxy
222 1.043207 8 C px 288 1.041848 10 O dxy
Vector 322 Occ=0.000000D+00 E= 8.539789D+00
MO Center= -7.5D-01, 3.1D-01, -8.1D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.316972 5 C s 151 3.109302 6 C s
93 3.083281 4 C s 35 2.776073 2 C s
6 2.691297 1 C s 155 2.575303 6 C s
97 2.526368 4 C s 64 2.465968 3 C s
196 -2.212146 7 Cl s 126 2.178582 5 C s
Vector 323 Occ=0.000000D+00 E= 8.669191D+00
MO Center= -6.8D-01, 5.8D-01, -2.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -3.986761 5 C s 35 3.892343 2 C s
6 3.322961 1 C s 126 -3.314864 5 C s
39 2.891256 2 C s 10 2.588173 1 C s
93 -2.443076 4 C s 97 -1.952117 4 C s
139 1.797894 5 C dzz 134 1.779635 5 C dxx
Vector 324 Occ=0.000000D+00 E= 8.679803D+00
MO Center= -4.4D-01, 4.5D-01, -2.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.282841 3 C s 151 -3.582581 6 C s
68 3.378124 3 C s 155 -3.188919 6 C s
93 2.902417 4 C s 6 -2.572970 1 C s
81 -1.953238 3 C dzz 72 -1.926294 3 C s
76 -1.934255 3 C dxx 79 -1.921250 3 C dyy
Vector 325 Occ=0.000000D+00 E= 8.814604D+00
MO Center= 2.0D+00, 6.1D-01, -2.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 7.671918 8 C s 217 5.695470 8 C s
72 -3.626053 3 C s 232 -3.020165 8 C dyy
234 -3.017228 8 C dzz 229 -2.988198 8 C dxx
238 -2.843246 8 C dyy 240 -2.735137 8 C dzz
235 -2.679053 8 C dxx 130 1.802272 5 C s
Vector 326 Occ=0.000000D+00 E= 8.903011D+00
MO Center= -6.2D-01, 4.1D-01, -2.2D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.216295 5 C s 39 -5.741381 2 C s
126 -5.136980 5 C s 14 -4.281091 1 C s
225 4.145697 8 C s 72 -4.051732 3 C s
97 3.788768 4 C s 10 3.267747 1 C s
122 -3.206374 5 C s 35 -3.083444 2 C s
Vector 327 Occ=0.000000D+00 E= 8.917612D+00
MO Center= -7.8D-01, 5.7D-01, -1.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.458697 3 C s 155 -5.909513 6 C s
14 -5.531612 1 C s 10 4.949089 1 C s
68 -4.786486 3 C s 97 3.942613 4 C s
151 -3.202264 6 C s 64 -2.797309 3 C s
225 -2.761901 8 C s 6 2.703409 1 C s
Vector 328 Occ=0.000000D+00 E= 9.026048D+00
MO Center= -3.5D-01, 5.8D-01, -4.2D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.345721 3 C s 39 -6.730337 2 C s
97 -6.604585 4 C s 10 6.212091 1 C s
126 5.891058 5 C s 155 -5.426859 6 C s
35 -2.500839 2 C s 64 2.476092 3 C s
93 -2.343538 4 C s 6 2.282574 1 C s
Vector 329 Occ=0.000000D+00 E= 1.434635D+01
MO Center= -2.0D+00, -2.3D+00, 1.8D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 5.589037 7 Cl s 179 4.858513 7 Cl s
196 -3.896024 7 Cl s 177 -3.143156 7 Cl s
200 -2.660302 7 Cl dxx 203 -2.661920 7 Cl dyy
205 -2.662004 7 Cl dzz 206 -2.180206 7 Cl dxx
209 -2.164339 7 Cl dyy 211 -2.172334 7 Cl dzz
Vector 330 Occ=0.000000D+00 E= 1.763242D+01
MO Center= 2.8D+00, 1.1D+00, 1.5D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.577585 10 O s 279 4.669264 10 O s
246 4.269574 9 O s 250 3.306506 9 O s
287 -2.776134 10 O dxx 290 -2.774418 10 O dyy
292 -2.773040 10 O dzz 225 2.441072 8 C s
283 -2.421415 10 O s 296 -2.238996 10 O dyy
Vector 331 Occ=0.000000D+00 E= 1.782439D+01
MO Center= 2.9D+00, 3.9D-01, -4.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.338380 9 O s 250 6.166499 9 O s
279 -4.187999 10 O s 275 -4.098590 10 O s
258 -2.784097 9 O dxx 261 -2.781098 9 O dyy
263 -2.783625 9 O dzz 264 -2.349589 9 O dxx
267 -2.340280 9 O dyy 269 -2.346517 9 O dzz
Vector 332 Occ=0.000000D+00 E= 2.586904D+01
MO Center= -2.0D+00, -2.3D+00, 1.8D-01, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 3.437956 7 Cl pz 183 3.406845 7 Cl pz
189 -2.432119 7 Cl pz 192 1.293825 7 Cl pz
195 -0.613667 7 Cl pz 199 0.284386 7 Cl pz
225 0.222695 8 C s 72 -0.217215 3 C s
184 0.216992 7 Cl px 181 0.215032 7 Cl px
Vector 333 Occ=0.000000D+00 E= 2.623507D+01
MO Center= -2.0D+00, -2.3D+00, 1.8D-01, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.127958 7 Cl px 181 3.110273 7 Cl px
187 -2.279593 7 Cl px 14 1.996838 1 C s
127 -1.924117 5 C px 72 -1.769461 3 C s
97 1.616146 4 C s 185 -1.522226 7 Cl py
182 -1.513620 7 Cl py 155 -1.428685 6 C s
Vector 334 Occ=0.000000D+00 E= 2.778151D+01
MO Center= -2.0D+00, -2.3D+00, 1.8D-01, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.066120 4 C s 155 4.919148 6 C s
126 -4.243667 5 C s 68 -3.948871 3 C s
10 -3.739435 1 C s 182 -3.265868 7 Cl py
185 -3.238451 7 Cl py 128 -2.967837 5 C py
39 2.688268 2 C s 130 -2.693523 5 C s
Vector 335 Occ=0.000000D+00 E= 3.448447D+01
MO Center= -6.9D-01, 5.2D-01, -2.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.922779 4 C s 10 2.904701 1 C s
93 2.762132 4 C s 35 2.713560 2 C s
151 2.724322 6 C s 196 -2.683672 7 Cl s
6 2.657656 1 C s 126 2.604309 5 C s
155 2.341689 6 C s 122 2.289211 5 C s
Vector 336 Occ=0.000000D+00 E= 3.565617D+01
MO Center= -2.1D-01, 3.8D-01, -3.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.547091 6 C s 221 -6.566895 8 C s
151 4.124231 6 C s 72 -3.865759 3 C s
147 -3.307955 6 C s 217 -3.257199 8 C s
97 -3.208947 4 C s 213 2.819300 8 C s
169 -2.699192 6 C dxx 68 2.443261 3 C s
Vector 337 Occ=0.000000D+00 E= 3.582668D+01
MO Center= 8.1D-03, 6.5D-01, -6.8D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.038753 2 C s 93 -4.008449 4 C s
35 3.972273 2 C s 130 -3.874391 5 C s
97 -3.324795 4 C s 31 -3.102733 2 C s
89 2.871598 4 C s 225 -2.566680 8 C s
53 -2.367258 2 C dxx 14 2.352592 1 C s
Vector 338 Occ=0.000000D+00 E= 3.589971D+01
MO Center= -9.2D-01, 1.1D+00, -3.8D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.531360 1 C s 14 -7.347334 1 C s
130 4.472525 5 C s 6 4.296181 1 C s
39 -3.832533 2 C s 126 -3.751226 5 C s
72 3.645688 3 C s 2 -3.576359 1 C s
97 3.375913 4 C s 68 -2.980364 3 C s
Vector 339 Occ=0.000000D+00 E= 3.604922D+01
MO Center= 4.8D-01, 5.0D-01, -8.4D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 5.752407 8 C s 217 3.445933 8 C s
72 -3.329010 3 C s 155 3.292600 6 C s
35 -3.093093 2 C s 213 -2.856373 8 C s
93 -2.415736 4 C s 14 2.319425 1 C s
151 2.209308 6 C s 238 -2.192022 8 C dyy
Vector 340 Occ=0.000000D+00 E= 3.614184D+01
MO Center= -1.2D-01, -3.2D-02, -2.1D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.512176 3 C s 130 -6.432435 5 C s
126 6.377434 5 C s 68 -5.235741 3 C s
225 -5.245808 8 C s 122 4.009251 5 C s
64 -3.941408 3 C s 155 -3.669375 6 C s
118 -3.110947 5 C s 159 3.107997 6 C s
Vector 341 Occ=0.000000D+00 E= 3.643692D+01
MO Center= -1.5D-01, 3.8D-01, -4.2D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.084484 3 C s 97 -5.603731 4 C s
126 4.295465 5 C s 39 -4.019846 2 C s
10 3.489906 1 C s 155 -3.450807 6 C s
64 3.373378 3 C s 221 -3.114601 8 C s
93 -2.954947 4 C s 151 -2.899324 6 C s
Vector 342 Occ=0.000000D+00 E= 6.695508D+01
MO Center= 2.8D+00, 8.1D-01, -9.3D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.283311 9 O s 275 3.976996 10 O s
279 3.771520 10 O s 246 3.649941 9 O s
271 -3.150855 10 O s 242 -2.965310 9 O s
225 2.675187 8 C s 283 -2.271568 10 O s
270 1.973198 10 O s 241 1.858207 9 O s
Vector 343 Occ=0.000000D+00 E= 6.745703D+01
MO Center= 2.8D+00, 7.0D-01, -1.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 5.588000 9 O s 279 -5.072664 10 O s
246 3.735493 9 O s 275 -3.562930 10 O s
242 -3.179619 9 O s 271 2.998300 10 O s
283 2.220076 10 O s 241 1.979152 9 O s
264 -1.896240 9 O dxx 267 -1.892576 9 O dyy
Vector 344 Occ=0.000000D+00 E= 2.211165D+02
MO Center= -2.0D+00, -2.3D+00, 1.8D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 1.979277 7 Cl s 177 -1.767407 7 Cl s
175 -1.555331 7 Cl s 180 1.251062 7 Cl s
179 1.085326 7 Cl s 196 -0.892691 7 Cl s
178 0.772050 7 Cl s 200 -0.628364 7 Cl dxx
203 -0.628624 7 Cl dyy 205 -0.628716 7 Cl dzz
center of mass
--------------
x = -0.00143569 y = -0.10012791 z = -0.00949161
moments of inertia (a.u.)
------------------
1297.409608597734 -785.539434587295 112.861565495439
-785.539434587295 2105.767905669500 7.208440201393
112.861565495439 7.208440201393 3263.766425189621
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 -1.336218 -0.668109 -0.668109 -0.000000
1 0 1 0 1.128570 0.564285 0.564285 0.000000
1 0 0 1 0.711790 0.355895 0.355895 -0.000000
2 2 0 0 -56.074409 -550.677306 -550.677306 1045.280204
2 1 1 0 -1.089728 -191.426793 -191.426793 381.763858
2 1 0 1 3.574135 27.810507 27.810507 -52.046880
2 0 2 0 -43.057434 -342.582323 -342.582323 642.107211
2 0 1 1 0.908448 0.364192 0.364192 0.180063
2 0 0 2 -48.967026 -43.164942 -43.164942 37.362858
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 15
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 348
number of shells: 144
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
Cl 1.00 88 17.0 590
O 0.60 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 754
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=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.696611 3.091904 -0.072335 -0.002392 0.003841 0.001044
2 C -0.071007 3.290816 -0.228143 0.004369 0.000134 -0.002118
3 C 1.417776 1.100813 -0.173662 0.013534 0.002044 0.004368
4 C 0.286038 -1.282132 -0.024223 0.001602 0.001487 0.000842
5 C -2.334653 -1.458141 0.130773 -0.008420 -0.017440 0.000480
6 C -3.827744 0.715705 0.117431 0.003609 -0.004280 0.000411
7 Cl -3.747544 -4.377975 0.342082 0.006159 0.012856 -0.001015
8 C 4.205160 1.235229 -0.347668 -0.001126 0.019433 0.005353
9 O 5.459031 -0.256483 -1.570888 0.006990 -0.024701 -0.017048
10 O 5.206336 3.107380 1.063711 -0.017468 -0.007699 -0.003448
11 H -3.867013 4.781394 -0.124151 -0.002567 0.004332 0.000041
12 H 0.784396 5.146584 -0.451339 0.000493 0.004299 -0.000890
13 H 1.446897 -2.979144 -0.032443 0.002614 -0.005388 0.000350
14 H -5.874620 0.567456 0.230550 -0.005189 0.001120 -0.000024
15 H 4.021913 3.936951 2.206372 -0.002208 0.009960 0.011654
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 64.70 |
----------------------------------------
| WALL | 0.03 | 64.81 |
----------------------------------------
no constraints, skipping 0.0000000000000000
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -880.57704904 0.0D+00 0.02889 0.00538 0.00000 0.00000 376.0
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 1.39583 0.00467
2 Stretch 1 6 1.39625 0.00628
3 Stretch 1 11 1.08796 0.00502
4 Stretch 2 3 1.40163 0.00451
5 Stretch 2 12 1.08777 0.00418
6 Stretch 3 4 1.39823 0.00411
7 Stretch 3 8 1.47960 -0.01370
8 Stretch 4 5 1.39235 0.00411
9 Stretch 4 13 1.08804 0.00592
10 Stretch 5 6 1.39557 0.00428
11 Stretch 5 7 1.72014 -0.01429
12 Stretch 6 14 1.08765 0.00509
13 Stretch 8 9 1.21753 0.02889
14 Stretch 8 10 1.34907 -0.00152
15 Stretch 10 15 0.97528 0.01313
16 Bend 1 2 3 119.73121 -0.00054
17 Bend 1 2 12 119.25634 -0.00046
18 Bend 1 6 5 119.99916 0.00092
19 Bend 1 6 14 119.72564 -0.00128
20 Bend 2 1 6 119.92658 -0.00147
21 Bend 2 1 11 120.21203 0.00055
22 Bend 2 3 4 120.40363 0.00168
23 Bend 2 3 8 121.28621 -0.00148
24 Bend 3 2 12 120.98301 0.00100
25 Bend 3 4 5 119.35872 -0.00030
26 Bend 3 4 13 120.15229 0.00064
27 Bend 3 8 9 123.03852 -0.00175
28 Bend 3 8 10 113.10073 -0.00944
29 Bend 4 3 8 118.28576 -0.00020
30 Bend 4 5 6 120.56148 -0.00029
31 Bend 4 5 7 119.79137 0.00019
32 Bend 5 4 13 120.48892 -0.00034
33 Bend 5 6 14 120.27072 0.00036
34 Bend 6 1 11 119.85610 0.00092
35 Bend 6 5 7 119.64714 0.00010
36 Bend 8 10 15 114.92337 0.00792
37 Bend 9 8 10 123.80931 0.01111
38 Torsion 1 2 3 4 1.50859 0.00026
39 Torsion 1 2 3 8 179.68077 0.00020
40 Torsion 1 6 5 4 0.50155 0.00015
41 Torsion 1 6 5 7 -179.52838 0.00002
42 Torsion 2 1 6 5 -0.51299 0.00013
43 Torsion 2 1 6 14 -179.74456 0.00020
44 Torsion 2 3 4 5 -1.51748 0.00001
45 Torsion 2 3 4 13 178.38464 -0.00003
46 Torsion 2 3 8 9 -139.94114 -0.00019
47 Torsion 2 3 8 10 42.57897 0.00142
48 Torsion 3 2 1 6 -0.48501 -0.00032
49 Torsion 3 2 1 11 -179.64705 -0.00016
50 Torsion 3 4 5 6 0.51143 -0.00024
51 Torsion 3 4 5 7 -179.45861 -0.00010
52 Torsion 3 8 10 15 9.40334 -0.00045
53 Torsion 4 3 2 12 -176.50310 0.00015
54 Torsion 4 3 8 9 38.26865 -0.00022
55 Torsion 4 3 8 10 -139.21123 0.00139
56 Torsion 4 5 6 14 179.72889 0.00007
57 Torsion 5 4 3 8 -179.74367 0.00009
58 Torsion 5 6 1 11 178.65206 -0.00003
59 Torsion 6 1 2 12 177.56116 -0.00018
60 Torsion 6 5 4 13 -179.39036 -0.00020
61 Torsion 7 5 4 13 0.63961 -0.00007
62 Torsion 7 5 6 14 -0.30103 -0.00006
63 Torsion 8 3 2 12 1.66908 0.00009
64 Torsion 8 3 4 13 0.15845 0.00006
65 Torsion 9 8 10 15 -168.05406 0.00155
66 Torsion 11 1 2 12 -1.60088 -0.00002
67 Torsion 11 1 6 14 -0.57952 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=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
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 : 15
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 348
number of shells: 144
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
Cl 1.00 88 17.0 590
O 0.60 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 754
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 : 8.11271E-07
Largest S eigenvalue : 7.39674E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
8.11D-07 2.29D-06 5.24D-06 7.40D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 379.6
Time prior to 1st pass: 379.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250070
Stack Space remaining (MW): 62.26 62256996
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -880.5766312515 -1.43D+03 1.08D-03 2.42D-02 404.8
d= 0,ls=0.0,diis 2 -880.5798673922 -3.24D-03 1.62D-04 1.07D-03 428.2
d= 0,ls=0.0,diis 3 -880.5798683285 -9.36D-07 7.84D-05 1.00D-03 453.0
d= 0,ls=0.0,diis 4 -880.5799693259 -1.01D-04 2.54D-05 1.49D-04 476.9
d= 0,ls=0.0,diis 5 -880.5799870904 -1.78D-05 1.15D-05 1.31D-05 501.6
d= 0,ls=0.0,diis 6 -880.5799885692 -1.48D-06 2.68D-06 1.24D-06 527.1
d= 0,ls=0.0,diis 7 -880.5799886866 -1.17D-07 1.22D-06 2.26D-07 552.1
Total DFT energy = -880.579988686562
One electron energy = -2297.541635066043
Coulomb energy = 952.144148383544
Exchange-Corr. energy = -85.347220207098
Nuclear repulsion energy = 550.164718203034
Numeric. integr. density = 80.000018415189
Total iterative time = 172.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.015718D+02
MO Center= -2.0D+00, -2.3D+00, 1.7D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.653933 7 Cl s 175 0.411634 7 Cl s
Vector 2 Occ=2.000000D+00 E=-1.919086D+01
MO Center= 2.8D+00, 1.6D+00, 5.4D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.552673 10 O s 271 0.463341 10 O s
279 0.034094 10 O s
Vector 3 Occ=2.000000D+00 E=-1.912747D+01
MO Center= 2.9D+00, -9.9D-02, -7.9D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.552653 9 O s 242 0.463362 9 O s
250 0.039283 9 O s
Vector 4 Occ=2.000000D+00 E=-1.032343D+01
MO Center= 2.2D+00, 6.6D-01, -1.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.565266 8 C s 213 0.452994 8 C s
221 0.066198 8 C s 217 0.032641 8 C s
Vector 5 Occ=2.000000D+00 E=-1.026535D+01
MO Center= -1.2D+00, -7.7D-01, 6.4D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565246 5 C s 118 0.452802 5 C s
126 0.049239 5 C s 130 -0.042608 5 C s
122 0.036262 5 C s 72 0.030247 3 C s
Vector 6 Occ=2.000000D+00 E=-1.022727D+01
MO Center= 7.3D-01, 5.9D-01, -7.8D-02, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564822 3 C s 60 0.452296 3 C s
68 0.051217 3 C s 72 -0.049758 3 C s
64 0.036321 3 C s 14 0.026158 1 C s
Vector 7 Occ=2.000000D+00 E=-1.021695D+01
MO Center= -9.8D-02, 1.7D+00, -1.1D-01, r^2= 8.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.557633 2 C s 31 0.446694 2 C s
1 0.087908 1 C s 2 0.070510 1 C s
39 0.045399 2 C s 35 0.038910 2 C s
130 -0.030824 5 C s
Vector 8 Occ=2.000000D+00 E=-1.021597D+01
MO Center= -2.0D+00, 4.7D-01, 4.3D-02, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.541085 6 C s 147 0.433503 6 C s
1 0.154431 1 C s 2 0.123797 1 C s
155 0.053426 6 C s 30 -0.045108 2 C s
72 -0.036258 3 C s 31 -0.036009 2 C s
151 0.034181 6 C s 88 -0.026479 4 C s
Vector 9 Occ=2.000000D+00 E=-1.021576D+01
MO Center= 1.3D-01, -6.6D-01, -8.0D-03, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564279 4 C s 89 0.452026 4 C s
97 0.044654 4 C s 93 0.038433 4 C s
14 -0.030079 1 C s 146 0.027343 6 C s
Vector 10 Occ=2.000000D+00 E=-1.021488D+01
MO Center= -1.5D+00, 1.5D+00, -3.5D-02, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.536492 1 C s 2 0.429816 1 C s
146 -0.159464 6 C s 147 -0.127692 6 C s
30 -0.078546 2 C s 31 -0.062867 2 C s
10 0.050740 1 C s 14 -0.038812 1 C s
72 0.035120 3 C s 6 0.034306 1 C s
Vector 11 Occ=2.000000D+00 E=-9.486406D+00
MO Center= -2.0D+00, -2.3D+00, 1.7D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.612122 7 Cl s 177 0.500729 7 Cl s
176 -0.327275 7 Cl s 175 -0.121771 7 Cl s
Vector 12 Occ=2.000000D+00 E=-7.250850D+00
MO Center= -2.0D+00, -2.3D+00, 1.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 1.110543 7 Cl py 181 0.531748 7 Cl px
185 0.300326 7 Cl py 184 0.143801 7 Cl px
183 -0.073625 7 Cl pz 188 0.047570 7 Cl py
Vector 13 Occ=2.000000D+00 E=-7.241225D+00
MO Center= -2.0D+00, -2.3D+00, 1.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.231130 7 Cl pz 186 0.332798 7 Cl pz
181 0.066923 7 Cl px 189 0.052052 7 Cl pz
182 0.049576 7 Cl py
Vector 14 Occ=2.000000D+00 E=-7.240786D+00
MO Center= -2.0D+00, -2.3D+00, 1.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 1.111417 7 Cl px 182 -0.534744 7 Cl py
184 0.300442 7 Cl px 185 -0.144554 7 Cl py
187 0.046898 7 Cl px 183 -0.038882 7 Cl pz
Vector 15 Occ=2.000000D+00 E=-1.127802D+00
MO Center= 2.6D+00, 1.1D+00, 1.3D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 0.409973 10 O s 246 0.257332 9 O s
279 0.252840 10 O s 217 0.220825 8 C s
250 0.145928 9 O s 271 -0.137773 10 O s
221 0.103439 8 C s 213 -0.097807 8 C s
270 -0.089392 10 O s 242 -0.087655 9 O s
Vector 16 Occ=2.000000D+00 E=-1.044641D+00
MO Center= 2.7D+00, 6.3D-01, -2.0D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 0.406606 9 O s 275 -0.325144 10 O s
250 0.277943 9 O s 279 -0.201003 10 O s
242 -0.139724 9 O s 271 0.108863 10 O s
219 -0.102313 8 C py 217 0.101177 8 C s
241 -0.090765 9 O s 215 -0.086536 8 C py
Vector 17 Occ=2.000000D+00 E=-9.210769D-01
MO Center= -1.1D+00, -5.6D-01, 4.9D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.345690 7 Cl s 122 0.269214 5 C s
178 -0.196551 7 Cl s 93 0.193445 4 C s
151 0.186073 6 C s 35 0.137188 2 C s
180 0.133840 7 Cl s 64 0.133043 3 C s
6 0.128027 1 C s 126 0.109806 5 C s
Vector 18 Occ=2.000000D+00 E=-8.684310D-01
MO Center= -9.7D-01, -4.4D-01, 3.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.463718 7 Cl s 178 -0.261772 7 Cl s
64 -0.212639 3 C s 35 -0.208222 2 C s
180 0.193686 7 Cl s 6 -0.171390 1 C s
177 -0.144966 7 Cl s 196 0.134874 7 Cl s
97 -0.084797 4 C s 43 -0.082397 2 C s
Vector 19 Occ=2.000000D+00 E=-7.985014D-01
MO Center= -5.7D-01, 5.4D-01, -2.1D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.265719 6 C s 6 0.253713 1 C s
64 -0.254963 3 C s 93 -0.207150 4 C s
155 0.103812 6 C s 147 -0.099503 6 C s
60 0.095273 3 C s 68 -0.093616 3 C s
2 -0.092920 1 C s 217 -0.092344 8 C s
Vector 20 Occ=2.000000D+00 E=-7.667794D-01
MO Center= -7.3D-01, 2.6D-02, 5.5D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.334981 7 Cl s 35 0.270281 2 C s
122 -0.231596 5 C s 93 -0.215328 4 C s
178 -0.186353 7 Cl s 180 0.153348 7 Cl s
6 0.119508 1 C s 151 -0.118955 6 C s
196 0.109253 7 Cl s 97 -0.107733 4 C s
Vector 21 Occ=2.000000D+00 E=-6.782726D-01
MO Center= 2.6D-01, 5.9D-01, 3.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.247033 8 C s 151 0.229778 6 C s
93 -0.171942 4 C s 64 0.148811 3 C s
246 -0.125439 9 O s 35 -0.122944 2 C s
250 -0.114039 9 O s 123 -0.110462 5 C px
65 0.107196 3 C px 275 -0.096186 10 O s
Vector 22 Occ=2.000000D+00 E=-6.396198D-01
MO Center= -6.6D-01, 5.7D-01, -1.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.236556 1 C s 122 -0.210611 5 C s
35 -0.194351 2 C s 93 0.167419 4 C s
153 0.141337 6 C py 179 0.138567 7 Cl s
66 -0.125302 3 C py 300 0.104812 11 H s
10 0.100340 1 C s 149 0.100225 6 C py
Vector 23 Occ=2.000000D+00 E=-6.339374D-01
MO Center= 2.0D+00, 1.2D+00, 3.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.209428 10 O py 278 0.203156 10 O pz
340 0.153062 15 H s 217 -0.143874 8 C s
273 0.143015 10 O py 274 0.139091 10 O pz
281 0.133920 10 O py 339 0.130861 15 H s
282 0.128383 10 O pz 218 -0.115588 8 C px
Vector 24 Occ=2.000000D+00 E=-5.739401D-01
MO Center= 1.9D-02, 4.6D-01, -9.8D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.161525 3 C px 179 -0.157034 7 Cl s
122 0.141219 5 C s 37 0.138239 2 C py
217 0.130034 8 C s 95 -0.126926 4 C py
180 -0.114700 7 Cl s 310 0.112693 12 H s
64 -0.112065 3 C s 61 0.111316 3 C px
Vector 25 Occ=2.000000D+00 E=-5.275698D-01
MO Center= -5.2D-01, 4.8D-01, 6.8D-04, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.175281 6 C px 330 -0.150651 14 H s
217 0.137156 8 C s 6 0.125153 1 C s
148 0.125260 6 C px 329 -0.122332 14 H s
122 0.118471 5 C s 93 -0.109652 4 C s
151 -0.108698 6 C s 94 -0.106393 4 C px
Vector 26 Occ=2.000000D+00 E=-5.113815D-01
MO Center= -3.1D-01, 4.7D-01, -4.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.168303 6 C py 66 0.163672 3 C py
123 0.160861 5 C px 36 0.150730 2 C px
7 -0.141266 1 C px 94 -0.136016 4 C px
149 0.116425 6 C py 62 0.115725 3 C py
119 0.113457 5 C px 32 0.105858 2 C px
Vector 27 Occ=2.000000D+00 E=-4.784965D-01
MO Center= -7.1D-01, 2.5D-01, 2.7D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.201584 7 Cl py 64 0.149719 3 C s
8 0.144135 1 C py 182 -0.141818 7 Cl py
151 -0.119206 6 C s 300 0.113445 11 H s
95 0.112817 4 C py 124 -0.112505 5 C py
180 -0.112365 7 Cl s 299 0.108563 11 H s
Vector 28 Occ=2.000000D+00 E=-4.743729D-01
MO Center= 2.3D+00, 5.2D-01, -2.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.212696 8 C pz 250 0.184793 9 O s
248 -0.177940 9 O py 246 0.164327 9 O s
277 -0.154075 10 O py 247 0.147745 9 O px
216 0.145628 8 C pz 281 -0.133872 10 O py
252 -0.130037 9 O py 244 -0.125326 9 O py
Vector 29 Occ=2.000000D+00 E=-4.621613D-01
MO Center= -6.7D-02, 9.9D-02, -1.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.172523 7 Cl py 124 -0.150033 5 C py
37 -0.126195 2 C py 190 0.121094 7 Cl px
250 -0.121464 9 O s 182 -0.118017 7 Cl py
8 -0.116336 1 C py 95 -0.114832 4 C py
300 -0.113320 11 H s 180 -0.107897 7 Cl s
Vector 30 Occ=2.000000D+00 E=-4.581836D-01
MO Center= 1.4D+00, 2.9D-01, -2.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.194185 9 O pz 14 -0.174833 1 C s
250 -0.167159 9 O s 219 -0.155897 8 C py
253 0.141118 9 O pz 278 0.139438 10 O pz
245 0.136266 9 O pz 246 -0.132154 9 O s
225 0.130200 8 C s 94 -0.114625 4 C px
Vector 31 Occ=2.000000D+00 E=-4.242497D-01
MO Center= 1.7D-01, 4.2D-01, 6.2D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 0.162186 10 O px 192 -0.147201 7 Cl pz
125 -0.138751 5 C pz 280 0.128377 10 O px
248 -0.118174 9 O py 130 0.114157 5 C s
272 0.112664 10 O px 154 -0.108564 6 C pz
279 0.104137 10 O s 225 0.101773 8 C s
Vector 32 Occ=2.000000D+00 E=-4.211157D-01
MO Center= -2.4D-01, 4.4D-01, 1.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 0.188873 10 O px 192 0.154829 7 Cl pz
125 0.145591 5 C pz 280 0.146004 10 O px
72 -0.140732 3 C s 152 0.131148 6 C px
272 0.131027 10 O px 279 0.130705 10 O s
130 0.116695 5 C s 183 -0.096560 7 Cl pz
Vector 33 Occ=2.000000D+00 E=-3.967852D-01
MO Center= 4.2D-01, 4.5D-01, 9.1D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 0.172769 10 O px 218 -0.148779 8 C px
248 -0.137612 9 O py 280 0.137807 10 O px
94 -0.133311 4 C px 123 0.130139 5 C px
279 0.128140 10 O s 7 0.127337 1 C px
152 -0.127500 6 C px 272 0.120797 10 O px
Vector 34 Occ=2.000000D+00 E=-3.927317D-01
MO Center= -4.8D-01, 3.9D-01, 2.9D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.180446 3 C py 95 -0.165981 4 C py
191 -0.156279 7 Cl py 37 -0.151611 2 C py
153 -0.144416 6 C py 8 0.140609 1 C py
62 0.127079 3 C py 190 -0.122204 7 Cl px
225 0.122537 8 C s 124 0.119389 5 C py
Vector 35 Occ=2.000000D+00 E=-3.609726D-01
MO Center= -9.1D-01, -5.6D-01, 8.7D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.398058 7 Cl pz 183 -0.246550 7 Cl pz
195 0.241522 7 Cl pz 72 0.205069 3 C s
189 0.184855 7 Cl pz 38 -0.157921 2 C pz
67 -0.130369 3 C pz 9 -0.120546 1 C pz
42 -0.118899 2 C pz 34 -0.103885 2 C pz
Vector 36 Occ=2.000000D+00 E=-3.412103D-01
MO Center= 2.5D+00, 7.6D-01, -8.0D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.816171 3 C s 14 -0.476851 1 C s
130 -0.374104 5 C s 44 -0.353588 2 C px
249 -0.230085 9 O pz 278 0.227844 10 O pz
282 0.208947 10 O pz 102 -0.204459 4 C px
15 -0.202190 1 C px 277 -0.202184 10 O py
Vector 37 Occ=2.000000D+00 E=-3.337838D-01
MO Center= -1.8D+00, -2.1D+00, 1.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.485579 7 Cl px 193 0.327122 7 Cl px
181 -0.303990 7 Cl px 191 -0.238885 7 Cl py
187 0.231663 7 Cl px 14 -0.213204 1 C s
194 -0.160333 7 Cl py 72 0.153156 3 C s
182 0.149746 7 Cl py 155 0.114575 6 C s
Vector 38 Occ=2.000000D+00 E=-3.058798D-01
MO Center= 1.2D+00, 3.6D-01, -2.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.234294 9 O px 251 0.212700 9 O px
243 0.161957 9 O px 248 0.161738 9 O py
252 0.138530 9 O py 9 -0.137079 1 C pz
154 -0.135585 6 C pz 67 0.119967 3 C pz
96 0.114036 4 C pz 244 0.112594 9 O py
Vector 39 Occ=2.000000D+00 E=-2.865347D-01
MO Center= 8.5D-01, 2.8D-01, -2.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.241356 9 O px 251 0.221019 9 O px
72 -0.199254 3 C s 243 0.167063 9 O px
96 -0.162868 4 C pz 67 -0.161252 3 C pz
9 0.146206 1 C pz 154 0.145935 6 C pz
14 0.140310 1 C s 249 0.131423 9 O pz
Vector 40 Occ=2.000000D+00 E=-2.757615D-01
MO Center= -9.8D-01, -3.1D-01, 3.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.317350 7 Cl pz 195 0.231503 7 Cl pz
38 0.199843 2 C pz 125 -0.200629 5 C pz
183 -0.193171 7 Cl pz 42 0.178803 2 C pz
129 -0.168186 5 C pz 189 0.148631 7 Cl pz
96 -0.134386 4 C pz 34 0.132405 2 C pz
Vector 41 Occ=0.000000D+00 E=-7.084302D-02
MO Center= 1.1D-01, 4.8D-01, -7.1D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.370090 3 C pz 162 0.337925 6 C pz
158 0.290325 6 C pz 71 0.268141 3 C pz
72 0.267470 3 C s 154 0.207445 6 C pz
67 0.202699 3 C pz 46 -0.199473 2 C pz
130 -0.184443 5 C s 42 -0.181974 2 C pz
Vector 42 Occ=0.000000D+00 E=-5.140768D-02
MO Center= -6.0D-01, 4.7D-01, 4.5D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -0.425553 2 C pz 17 0.409599 1 C pz
133 -0.408230 5 C pz 104 0.352207 4 C pz
129 -0.316635 5 C pz 13 0.313453 1 C pz
100 0.295448 4 C pz 42 -0.293197 2 C pz
125 -0.224524 5 C pz 9 0.211005 1 C pz
Vector 43 Occ=0.000000D+00 E=-2.477106D-02
MO Center= 9.4D-02, 2.4D+00, 7.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 1.733616 8 C s 302 -1.593033 11 H s
132 1.398422 5 C py 15 -1.263308 1 C px
73 -1.232175 3 C px 43 1.211853 2 C s
312 -1.139960 12 H s 196 1.014783 7 Cl s
130 0.833619 5 C s 342 -0.826661 15 H s
Vector 44 Occ=0.000000D+00 E=-5.937305D-03
MO Center= -1.3D+00, 1.4D+00, 5.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.386133 5 C s 72 -1.973520 3 C s
332 -1.974555 14 H s 302 -1.890957 11 H s
196 -1.673210 7 Cl s 14 1.378936 1 C s
160 -1.322958 6 C px 45 -1.069115 2 C py
16 1.049786 1 C py 342 1.020704 15 H s
Vector 45 Occ=0.000000D+00 E= 4.464433D-04
MO Center= -1.8D+00, -1.4D+00, 6.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 5.634978 7 Cl s 132 4.432274 5 C py
72 -2.649273 3 C s 131 2.132209 5 C px
160 -1.898077 6 C px 332 -1.739239 14 H s
225 1.718619 8 C s 198 1.621406 7 Cl py
16 1.364933 1 C py 73 -1.048092 3 C px
Vector 46 Occ=0.000000D+00 E= 6.918012D-03
MO Center= -5.6D-01, 4.8D-01, 2.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.327286 5 C s 72 -3.385835 3 C s
14 -3.216534 1 C s 322 -2.711147 13 H s
225 2.544392 8 C s 312 2.386139 12 H s
132 2.336195 5 C py 332 -2.285001 14 H s
160 -2.159385 6 C px 102 2.091354 4 C px
Vector 47 Occ=0.000000D+00 E= 1.568009D-02
MO Center= 5.3D-01, 2.1D-01, -9.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.426836 5 C s 14 -2.744119 1 C s
196 -1.708733 7 Cl s 322 -1.443751 13 H s
312 1.171106 12 H s 103 -1.134058 4 C py
74 0.982768 3 C py 45 -0.968424 2 C py
161 0.944653 6 C py 302 0.918574 11 H s
Vector 48 Occ=0.000000D+00 E= 2.170696D-02
MO Center= -1.4D-02, 4.7D-01, -1.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.224720 1 C s 72 -4.515288 3 C s
322 3.520198 13 H s 312 3.316116 12 H s
103 2.933787 4 C py 332 -2.944291 14 H s
132 -2.807304 5 C py 160 -2.544793 6 C px
196 -2.516275 7 Cl s 45 -2.502830 2 C py
Vector 49 Occ=0.000000D+00 E= 3.244669D-02
MO Center= -1.4D+00, 1.4D+00, 1.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 5.778445 11 H s 332 -4.298394 14 H s
312 -4.042736 12 H s 14 4.012395 1 C s
16 -3.951934 1 C py 15 3.399993 1 C px
103 3.262238 4 C py 72 -3.166311 3 C s
160 -3.168207 6 C px 322 3.149403 13 H s
Vector 50 Occ=0.000000D+00 E= 4.321550D-02
MO Center= -6.1D-01, -1.2D-01, -7.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.219437 5 C py 196 3.868240 7 Cl s
130 -3.411932 5 C s 14 -3.202710 1 C s
15 -2.859004 1 C px 72 2.834209 3 C s
159 -2.703040 6 C s 73 -2.432950 3 C px
225 2.127035 8 C s 161 -1.851302 6 C py
Vector 51 Occ=0.000000D+00 E= 4.586850D-02
MO Center= 1.3D-01, 5.6D-01, 5.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.575340 7 Cl s 132 3.509399 5 C py
312 -3.056043 12 H s 131 2.413428 5 C px
72 -2.366734 3 C s 225 2.133296 8 C s
159 -1.857312 6 C s 45 1.842912 2 C py
44 1.589637 2 C px 73 -1.346081 3 C px
Vector 52 Occ=0.000000D+00 E= 5.944140D-02
MO Center= -4.3D-01, -3.5D-01, -6.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.143883 5 C s 312 2.275676 12 H s
72 -2.225572 3 C s 16 2.056961 1 C py
45 -2.050513 2 C py 43 -1.892162 2 C s
161 1.770608 6 C py 302 -1.664079 11 H s
102 1.402908 4 C px 159 1.400481 6 C s
Vector 53 Occ=0.000000D+00 E= 7.223269D-02
MO Center= -3.5D-01, 5.3D-01, 6.6D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.478359 1 C s 130 -3.279274 5 C s
225 -2.387295 8 C s 74 -1.591172 3 C py
132 -1.519056 5 C py 17 1.448357 1 C pz
44 1.341016 2 C px 228 -1.327545 8 C pz
103 1.297606 4 C py 312 -1.177816 12 H s
Vector 54 Occ=0.000000D+00 E= 7.473898D-02
MO Center= 7.4D-01, 3.5D-01, 4.0D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -8.252091 8 C s 72 8.017771 3 C s
196 -7.945509 7 Cl s 132 -7.091920 5 C py
159 6.024357 6 C s 131 -4.484509 5 C px
226 3.675253 8 C px 302 3.405253 11 H s
15 3.241074 1 C px 101 3.099966 4 C s
Vector 55 Occ=0.000000D+00 E= 8.124227D-02
MO Center= -2.3D-01, -2.1D-01, 2.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.929626 3 C s 225 -10.888150 8 C s
159 9.793176 6 C s 43 -7.938269 2 C s
73 6.948927 3 C px 130 -6.758033 5 C s
102 -5.049654 4 C px 15 4.940722 1 C px
16 4.743223 1 C py 132 3.648875 5 C py
Vector 56 Occ=0.000000D+00 E= 8.703870D-02
MO Center= 1.7D-01, 1.2D+00, 4.7D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 14.807269 8 C s 43 10.749076 2 C s
159 -9.549726 6 C s 72 -9.004861 3 C s
161 -7.773399 6 C py 14 6.487733 1 C s
15 -6.278713 1 C px 73 -5.151997 3 C px
131 4.076038 5 C px 16 -3.830887 1 C py
Vector 57 Occ=0.000000D+00 E= 9.083501D-02
MO Center= 3.2D-01, -4.0D-02, -6.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.952751 5 C s 14 -7.113317 1 C s
72 -4.395451 3 C s 225 4.391046 8 C s
102 3.713522 4 C px 161 2.812640 6 C py
312 2.814468 12 H s 73 -2.656232 3 C px
228 2.482191 8 C pz 196 -2.406446 7 Cl s
Vector 58 Occ=0.000000D+00 E= 9.744445D-02
MO Center= 2.8D-01, 1.2D+00, -1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 9.846254 8 C s 159 -7.310122 6 C s
72 -6.629899 3 C s 44 -5.869452 2 C px
226 -4.760104 8 C px 16 -3.785776 1 C py
302 3.493374 11 H s 131 3.338544 5 C px
101 -3.073379 4 C s 161 -2.775694 6 C py
Vector 59 Occ=0.000000D+00 E= 1.023516D-01
MO Center= -1.5D+00, 2.3D+00, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 -8.255953 11 H s 16 7.581413 1 C py
132 5.837569 5 C py 130 5.016649 5 C s
15 -4.160729 1 C px 74 4.100650 3 C py
73 -3.898763 3 C px 14 -3.248387 1 C s
160 -2.621434 6 C px 225 2.607513 8 C s
Vector 60 Occ=0.000000D+00 E= 1.095079D-01
MO Center= -8.6D-01, 1.1D+00, -1.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -23.154565 5 C s 72 22.067927 3 C s
225 -13.183191 8 C s 312 -9.159883 12 H s
45 8.542334 2 C py 160 7.858132 6 C px
196 7.296849 7 Cl s 332 6.263393 14 H s
159 6.021843 6 C s 102 -5.828460 4 C px
Vector 61 Occ=0.000000D+00 E= 1.121436D-01
MO Center= -5.4D-01, -1.6D-01, -2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.280906 3 C s 130 -7.935441 5 C s
225 -7.704049 8 C s 159 4.678657 6 C s
103 -3.604672 4 C py 43 -3.015226 2 C s
226 2.914565 8 C px 131 -2.619462 5 C px
16 2.204361 1 C py 332 2.176415 14 H s
Vector 62 Occ=0.000000D+00 E= 1.172529D-01
MO Center= -1.2D+00, -2.8D-01, 1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.387494 3 C s 130 -6.122442 5 C s
14 -4.340964 1 C s 160 4.280603 6 C px
103 -4.146612 4 C py 332 3.799631 14 H s
131 -2.769910 5 C px 162 2.613267 6 C pz
322 -2.501062 13 H s 225 -2.201093 8 C s
Vector 63 Occ=0.000000D+00 E= 1.210077D-01
MO Center= -1.4D+00, -6.1D-01, 1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.652436 1 C s 130 -15.165054 5 C s
160 -7.535748 6 C px 196 7.244438 7 Cl s
131 6.643230 5 C px 161 -6.096231 6 C py
332 -5.896121 14 H s 322 5.252285 13 H s
225 -5.209476 8 C s 102 -4.953750 4 C px
Vector 64 Occ=0.000000D+00 E= 1.229792D-01
MO Center= -1.6D-01, 4.5D-01, 3.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.289938 3 C s 14 -14.528711 1 C s
15 -6.938433 1 C px 160 6.787848 6 C px
332 6.208407 14 H s 44 -5.896178 2 C px
103 -5.314368 4 C py 45 5.253864 2 C py
159 -4.977726 6 C s 73 -4.309129 3 C px
Vector 65 Occ=0.000000D+00 E= 1.240826D-01
MO Center= -6.0D-01, -4.7D-01, 9.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.676267 5 C s 196 -9.998286 7 Cl s
14 -9.354679 1 C s 161 7.705210 6 C py
132 -7.232759 5 C py 225 -7.047471 8 C s
131 -6.023955 5 C px 72 5.620327 3 C s
103 4.733244 4 C py 159 4.399009 6 C s
Vector 66 Occ=0.000000D+00 E= 1.277090D-01
MO Center= -8.4D-01, -2.7D-01, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.308912 1 C s 72 -3.900419 3 C s
44 3.727104 2 C px 225 -3.686984 8 C s
159 3.219699 6 C s 103 -3.047542 4 C py
45 -2.274749 2 C py 102 2.237069 4 C px
322 -1.780586 13 H s 75 1.539818 3 C pz
Vector 67 Occ=0.000000D+00 E= 1.300366D-01
MO Center= 5.1D-01, -9.2D-01, -2.4D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 35.014582 1 C s 130 -18.824788 5 C s
72 -17.485839 3 C s 103 11.259132 4 C py
322 10.684214 13 H s 44 9.271475 2 C px
132 -9.184698 5 C py 161 -8.764298 6 C py
74 -8.453431 3 C py 16 -6.803208 1 C py
Vector 68 Occ=0.000000D+00 E= 1.393344D-01
MO Center= 1.4D-01, 8.7D-01, -1.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -9.790198 1 C py 14 9.616644 1 C s
130 -9.350971 5 C s 43 7.647111 2 C s
302 7.343660 11 H s 161 -7.198742 6 C py
312 -6.882376 12 H s 45 6.124802 2 C py
225 5.570087 8 C s 72 -4.928634 3 C s
Vector 69 Occ=0.000000D+00 E= 1.536155D-01
MO Center= 2.7D-01, 3.6D-01, -1.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.503229 3 C s 130 -15.994341 5 C s
15 -6.340152 1 C px 225 -6.097766 8 C s
103 -5.986335 4 C py 73 -5.401442 3 C px
14 -4.871747 1 C s 196 3.835555 7 Cl s
102 -3.774650 4 C px 227 -3.384582 8 C py
Vector 70 Occ=0.000000D+00 E= 1.585084D-01
MO Center= -6.2D-01, 4.6D-01, -1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 15.566753 5 C s 72 -11.939911 3 C s
225 9.490774 8 C s 16 8.012332 1 C py
302 -7.549693 11 H s 102 7.413972 4 C px
74 6.299816 3 C py 159 -5.998262 6 C s
45 -5.952031 2 C py 14 -5.704473 1 C s
Vector 71 Occ=0.000000D+00 E= 1.603238D-01
MO Center= -2.5D-01, 2.5D-01, 4.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 32.018391 5 C s 14 -17.138849 1 C s
161 15.167531 6 C py 15 11.478026 1 C px
159 9.087139 6 C s 72 -7.825172 3 C s
43 -7.536323 2 C s 102 7.164256 4 C px
196 -6.918809 7 Cl s 225 -5.744885 8 C s
Vector 72 Occ=0.000000D+00 E= 1.679374D-01
MO Center= -5.1D-01, 6.9D-01, -4.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.814770 1 C s 130 -19.739647 5 C s
161 -11.142715 6 C py 196 7.969642 7 Cl s
131 7.157345 5 C px 44 6.604281 2 C px
132 6.035636 5 C py 75 -5.476285 3 C pz
45 -4.588490 2 C py 46 4.467528 2 C pz
Vector 73 Occ=0.000000D+00 E= 1.798063D-01
MO Center= -3.4D-01, 8.4D-02, 3.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 18.032803 8 C s 14 -16.097029 1 C s
130 13.517250 5 C s 159 -10.603037 6 C s
44 -10.383900 2 C px 133 6.290896 5 C pz
43 5.032263 2 C s 74 5.030460 3 C py
72 -4.640545 3 C s 226 -4.626494 8 C px
Vector 74 Occ=0.000000D+00 E= 1.810305D-01
MO Center= -2.4D-01, 8.9D-01, -2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.106728 3 C s 130 -19.047542 5 C s
44 -13.807837 2 C px 225 13.453938 8 C s
159 -12.582371 6 C s 16 -10.449671 1 C py
15 -10.325091 1 C px 43 9.802686 2 C s
102 -8.466010 4 C px 45 7.981952 2 C py
Vector 75 Occ=0.000000D+00 E= 1.877391D-01
MO Center= -1.7D-01, 9.3D-01, 3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.546094 3 C s 130 -31.228896 5 C s
14 -18.769022 1 C s 102 -14.950649 4 C px
132 10.909985 5 C py 44 -10.778831 2 C px
103 -10.555783 4 C py 45 7.952512 2 C py
196 7.931253 7 Cl s 15 -7.528458 1 C px
Vector 76 Occ=0.000000D+00 E= 2.006846D-01
MO Center= 7.1D-02, 3.6D-01, -9.3D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 54.629212 1 C s 72 -51.449706 3 C s
131 17.901329 5 C px 44 15.732063 2 C px
73 9.818232 3 C px 161 -9.847029 6 C py
103 9.633246 4 C py 15 9.154183 1 C px
74 -8.387459 3 C py 160 -6.581012 6 C px
Vector 77 Occ=0.000000D+00 E= 2.014659D-01
MO Center= -5.0D-01, 1.8D-01, -2.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 29.178709 5 C s 225 27.445541 8 C s
14 -25.555555 1 C s 132 24.413050 5 C py
72 -24.243863 3 C s 196 23.716933 7 Cl s
73 -16.323423 3 C px 159 -15.748849 6 C s
102 11.665231 4 C px 74 10.261704 3 C py
Vector 78 Occ=0.000000D+00 E= 2.102227D-01
MO Center= 4.8D-01, 5.0D-01, 1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 28.393096 5 C s 14 -21.619462 1 C s
43 -17.087832 2 C s 161 15.245267 6 C py
72 -12.556849 3 C s 15 12.340184 1 C px
132 11.908860 5 C py 16 11.599455 1 C py
196 10.566642 7 Cl s 74 10.183471 3 C py
Vector 79 Occ=0.000000D+00 E= 2.150029D-01
MO Center= -6.5D-01, 7.0D-01, -2.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 32.191156 6 C s 43 -28.675857 2 C s
15 25.079566 1 C px 225 -24.521228 8 C s
73 22.867144 3 C px 130 22.079806 5 C s
161 16.570337 6 C py 16 14.874162 1 C py
44 14.096545 2 C px 72 -12.857390 3 C s
Vector 80 Occ=0.000000D+00 E= 2.383805D-01
MO Center= 1.1D-01, 9.6D-01, -1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 54.999552 3 C s 225 -55.086152 8 C s
159 45.113932 6 C s 43 -33.063519 2 C s
73 21.142096 3 C px 161 21.095690 6 C py
16 20.746036 1 C py 15 17.904343 1 C px
44 16.109638 2 C px 14 -14.587327 1 C s
Vector 81 Occ=0.000000D+00 E= 2.463253D-01
MO Center= -1.1D+00, -9.0D-02, -1.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.943923 1 C s 43 21.175923 2 C s
196 -19.962182 7 Cl s 161 -18.890891 6 C py
72 -18.683643 3 C s 225 17.432233 8 C s
159 -12.505182 6 C s 15 -11.829821 1 C px
132 -9.191385 5 C py 73 -8.498481 3 C px
Vector 82 Occ=0.000000D+00 E= 2.521489D-01
MO Center= -2.5D-01, 1.2D-01, -1.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 55.694486 5 C s 14 -29.455562 1 C s
161 18.045622 6 C py 72 -15.753174 3 C s
102 14.865349 4 C px 196 -14.517446 7 Cl s
16 13.930963 1 C py 45 -12.374815 2 C py
74 11.313070 3 C py 131 -9.215085 5 C px
Vector 83 Occ=0.000000D+00 E= 2.575881D-01
MO Center= 4.2D-01, 6.1D-01, 4.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 41.336721 8 C s 159 -32.462878 6 C s
72 -24.977900 3 C s 73 -18.099263 3 C px
43 17.957377 2 C s 44 -17.146880 2 C px
15 -16.956161 1 C px 130 13.463548 5 C s
14 -11.381028 1 C s 226 -10.005234 8 C px
Vector 84 Occ=0.000000D+00 E= 2.602380D-01
MO Center= -2.4D-02, 6.3D-01, 8.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 43.158667 3 C s 14 -37.723091 1 C s
44 -17.159444 2 C px 15 -16.373276 1 C px
103 -15.219393 4 C py 159 -14.255205 6 C s
131 -13.773427 5 C px 43 12.625493 2 C s
225 12.125673 8 C s 73 -11.956156 3 C px
Vector 85 Occ=0.000000D+00 E= 2.631733D-01
MO Center= 5.2D-01, 3.0D-01, -2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 19.932801 5 C s 14 -13.754366 1 C s
160 -7.480630 6 C px 72 -6.982058 3 C s
102 6.787243 4 C px 15 6.609100 1 C px
161 6.575573 6 C py 225 5.040516 8 C s
332 -4.901520 14 H s 302 4.840993 11 H s
Vector 86 Occ=0.000000D+00 E= 2.802415D-01
MO Center= 1.0D+00, 1.0D+00, 1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.123708 3 C s 130 -20.770598 5 C s
159 -19.060754 6 C s 15 -18.396983 1 C px
43 15.302276 2 C s 44 -14.212599 2 C px
73 -13.012725 3 C px 225 12.391997 8 C s
14 -10.856150 1 C s 161 -9.057424 6 C py
Vector 87 Occ=0.000000D+00 E= 2.856513D-01
MO Center= 2.4D+00, 1.4D-01, -7.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.861132 1 C s 72 -16.982192 3 C s
225 -14.601105 8 C s 44 13.653122 2 C px
159 13.553019 6 C s 15 12.674870 1 C px
43 -9.178116 2 C s 73 8.091786 3 C px
196 7.795049 7 Cl s 131 6.193895 5 C px
Vector 88 Occ=0.000000D+00 E= 2.911029D-01
MO Center= 6.8D-01, 1.3D+00, -1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.436503 1 C py 14 -12.075906 1 C s
130 11.744159 5 C s 45 -9.643356 2 C py
302 -8.194827 11 H s 74 7.718643 3 C py
312 7.341900 12 H s 43 -7.106952 2 C s
72 4.970131 3 C s 196 -4.646234 7 Cl s
Vector 89 Occ=0.000000D+00 E= 3.006062D-01
MO Center= 1.2D+00, 6.5D-01, 4.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 40.432084 3 C s 14 -29.515784 1 C s
44 -11.606244 2 C px 45 10.666309 2 C py
131 -9.996021 5 C px 160 9.268483 6 C px
130 -9.197231 5 C s 103 -7.766252 4 C py
161 6.920458 6 C py 102 -6.207672 4 C px
Vector 90 Occ=0.000000D+00 E= 3.056409D-01
MO Center= 1.9D+00, 8.0D-01, -6.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.314659 1 C s 72 -21.441506 3 C s
131 9.760129 5 C px 73 8.538622 3 C px
130 -8.017792 5 C s 16 -7.025457 1 C py
15 6.085275 1 C px 44 5.770704 2 C px
161 -5.354439 6 C py 101 -5.067906 4 C s
Vector 91 Occ=0.000000D+00 E= 3.139529D-01
MO Center= 1.7D+00, -3.0D-03, -2.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.081003 3 C s 225 -10.107740 8 C s
130 -9.388757 5 C s 73 7.855848 3 C px
159 7.766645 6 C s 43 -6.981224 2 C s
160 6.606901 6 C px 103 -6.194325 4 C py
14 -5.355789 1 C s 196 4.787123 7 Cl s
Vector 92 Occ=0.000000D+00 E= 3.186880D-01
MO Center= 5.9D-01, 3.2D-01, -7.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.054389 1 C s 44 20.265583 2 C px
225 -19.938375 8 C s 72 -17.367245 3 C s
159 16.343236 6 C s 103 13.701359 4 C py
73 12.410664 3 C px 43 -12.158228 2 C s
196 10.834736 7 Cl s 15 9.809506 1 C px
Vector 93 Occ=0.000000D+00 E= 3.226576D-01
MO Center= 1.2D-01, 7.4D-01, -3.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 27.990644 8 C s 159 -21.550738 6 C s
44 -19.786436 2 C px 43 18.321959 2 C s
160 -14.153260 6 C px 16 -13.900684 1 C py
73 -9.774971 3 C px 161 -9.418145 6 C py
332 -8.874170 14 H s 15 -8.814869 1 C px
Vector 94 Occ=0.000000D+00 E= 3.340098D-01
MO Center= 1.7D+00, 1.1D-01, -5.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 35.417420 5 C s 72 -29.031724 3 C s
102 18.841476 4 C px 45 -12.741228 2 C py
73 -11.419674 3 C px 225 9.071034 8 C s
74 8.431185 3 C py 312 7.647087 12 H s
16 7.331919 1 C py 322 -6.489894 13 H s
Vector 95 Occ=0.000000D+00 E= 3.458145D-01
MO Center= 7.0D-01, 7.3D-01, 2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.951496 3 C s 14 -16.255471 1 C s
15 -13.743368 1 C px 44 -10.772473 2 C px
283 -10.657551 10 O s 103 -10.424001 4 C py
225 10.229848 8 C s 132 9.543734 5 C py
221 8.762160 8 C s 302 -8.009849 11 H s
Vector 96 Occ=0.000000D+00 E= 3.586571D-01
MO Center= 1.4D+00, 1.0D-01, -3.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.779758 3 C s 102 -10.513607 4 C px
283 -10.087336 10 O s 130 -9.664439 5 C s
14 -8.672977 1 C s 44 -8.265873 2 C px
73 6.385831 3 C px 227 4.330759 8 C py
160 -3.898365 6 C px 228 3.763733 8 C pz
Vector 97 Occ=0.000000D+00 E= 3.799973D-01
MO Center= 5.3D-01, 1.7D-01, -1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.619656 3 C s 14 -19.194002 1 C s
15 -15.271165 1 C px 44 -12.010555 2 C px
159 -10.843709 6 C s 130 -10.510407 5 C s
73 -10.112306 3 C px 43 9.983337 2 C s
103 -9.458027 4 C py 225 9.018636 8 C s
Vector 98 Occ=0.000000D+00 E= 3.996203D-01
MO Center= -2.6D-01, 8.4D-01, 3.1D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.763975 1 C s 73 9.808380 3 C px
130 -9.761496 5 C s 39 7.048771 2 C s
132 -6.476489 5 C py 283 -5.589021 10 O s
102 -5.548125 4 C px 74 -4.881316 3 C py
196 -4.619135 7 Cl s 68 4.299627 3 C s
Vector 99 Occ=0.000000D+00 E= 4.076216D-01
MO Center= -6.2D-01, -3.7D-01, -5.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.963641 3 C s 225 -13.115030 8 C s
130 -10.385838 5 C s 159 7.653443 6 C s
221 5.316691 8 C s 73 5.021351 3 C px
39 -4.623340 2 C s 254 -4.532091 9 O s
43 -4.237863 2 C s 126 3.669058 5 C s
Vector 100 Occ=0.000000D+00 E= 4.140076D-01
MO Center= -6.8D-02, -1.3D-01, -5.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -16.294794 5 C s 72 16.180346 3 C s
225 -7.244301 8 C s 102 -6.630420 4 C px
73 4.623470 3 C px 159 4.467772 6 C s
14 4.428463 1 C s 126 4.411250 5 C s
97 4.102712 4 C s 221 -3.762217 8 C s
Vector 101 Occ=0.000000D+00 E= 4.167711D-01
MO Center= -1.4D+00, -1.5D+00, -2.8D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.931145 5 C s 16 4.132602 1 C py
126 -3.839756 5 C s 74 3.475035 3 C py
45 -3.184384 2 C py 75 2.784738 3 C pz
227 -2.513664 8 C py 44 2.433026 2 C px
159 2.339293 6 C s 43 -2.242241 2 C s
Vector 102 Occ=0.000000D+00 E= 4.286252D-01
MO Center= -5.9D-01, 1.5D-01, 6.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 14.619152 8 C s 72 -13.270802 3 C s
14 12.720133 1 C s 43 10.898109 2 C s
159 -10.485959 6 C s 161 -8.587028 6 C py
16 -6.793028 1 C py 15 -5.834821 1 C px
160 -5.660035 6 C px 44 -4.868453 2 C px
Vector 103 Occ=0.000000D+00 E= 4.405439D-01
MO Center= -9.9D-01, -1.1D+00, 1.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.363725 3 C s 102 -3.244656 4 C px
196 -3.202341 7 Cl s 103 -2.740402 4 C py
74 2.347421 3 C py 160 -2.224799 6 C px
10 2.165942 1 C s 43 1.938770 2 C s
227 -1.680171 8 C py 15 -1.622462 1 C px
Vector 104 Occ=0.000000D+00 E= 4.417191D-01
MO Center= -1.2D+00, -7.3D-01, 1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.806394 2 C s 159 -6.968012 6 C s
225 6.542233 8 C s 72 6.131897 3 C s
130 -5.836138 5 C s 73 -5.117323 3 C px
15 -4.750873 1 C px 45 4.738433 2 C py
44 -4.414048 2 C px 16 -4.217396 1 C py
Vector 105 Occ=0.000000D+00 E= 4.444790D-01
MO Center= -9.0D-01, -7.2D-01, 8.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.416487 3 C s 159 10.241815 6 C s
225 -8.680129 8 C s 43 -7.933548 2 C s
14 -7.727080 1 C s 73 7.389769 3 C px
103 -7.058114 4 C py 161 5.473910 6 C py
16 5.031709 1 C py 15 4.462575 1 C px
Vector 106 Occ=0.000000D+00 E= 4.530289D-01
MO Center= -8.2D-01, -5.3D-02, 9.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.221795 3 C s 73 -9.295479 3 C px
14 -8.223613 1 C s 43 6.507887 2 C s
39 -5.311866 2 C s 159 -4.885374 6 C s
283 4.801354 10 O s 221 -4.346303 8 C s
131 -4.211401 5 C px 45 4.069272 2 C py
Vector 107 Occ=0.000000D+00 E= 4.618389D-01
MO Center= -6.1D-01, -6.3D-01, 1.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.293222 5 C s 72 -16.072514 3 C s
97 9.705788 4 C s 14 -9.360712 1 C s
196 -9.041266 7 Cl s 161 7.758313 6 C py
132 -7.624008 5 C py 102 7.090943 4 C px
103 6.417850 4 C py 131 -5.404309 5 C px
Vector 108 Occ=0.000000D+00 E= 4.700020D-01
MO Center= -1.1D+00, 6.5D-02, -3.3D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.308176 3 C s 130 -13.223758 5 C s
155 -7.200905 6 C s 14 -6.746695 1 C s
225 -6.402720 8 C s 132 6.333909 5 C py
196 6.359836 7 Cl s 10 5.216663 1 C s
102 -4.927709 4 C px 103 -4.735079 4 C py
Vector 109 Occ=0.000000D+00 E= 4.836038D-01
MO Center= -6.3D-01, 2.9D-01, 7.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.626182 6 C s 225 -16.133056 8 C s
43 -13.416716 2 C s 161 10.343540 6 C py
130 9.872056 5 C s 15 9.138153 1 C px
14 -8.058912 1 C s 16 7.887792 1 C py
44 7.503187 2 C px 221 -7.350662 8 C s
Vector 110 Occ=0.000000D+00 E= 4.889969D-01
MO Center= -3.8D-01, -1.7D-01, -9.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.020614 3 C s 130 -18.666377 5 C s
102 -11.344843 4 C px 225 -9.558244 8 C s
73 8.853324 3 C px 97 7.997151 4 C s
221 -7.097058 8 C s 132 -6.050562 5 C py
196 -5.698465 7 Cl s 69 5.531101 3 C px
Vector 111 Occ=0.000000D+00 E= 4.974851D-01
MO Center= -1.1D-02, 4.4D-01, 3.1D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.113817 3 C s 225 -13.284413 8 C s
221 -12.982807 8 C s 159 8.454923 6 C s
131 -7.171287 5 C px 130 -6.990011 5 C s
132 -6.190558 5 C py 43 -5.477408 2 C s
196 -5.339736 7 Cl s 39 5.130904 2 C s
Vector 112 Occ=0.000000D+00 E= 5.029918D-01
MO Center= -9.0D-01, 1.1D+00, 7.4D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.920396 3 C s 130 -6.228210 5 C s
131 -5.735838 5 C px 196 -5.282164 7 Cl s
14 -5.209980 1 C s 225 -4.806062 8 C s
132 -4.442576 5 C py 126 4.039713 5 C s
68 -2.286390 3 C s 341 -2.247485 15 H s
Vector 113 Occ=0.000000D+00 E= 5.222095D-01
MO Center= -7.9D-01, -7.0D-01, 6.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.773661 3 C s 130 -21.294589 5 C s
196 -20.090368 7 Cl s 132 -15.724786 5 C py
126 11.951592 5 C s 131 -11.339501 5 C px
225 -11.173235 8 C s 43 7.072725 2 C s
102 -6.472347 4 C px 16 -6.037290 1 C py
Vector 114 Occ=0.000000D+00 E= 5.279804D-01
MO Center= -3.7D-01, -2.1D-02, 1.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 8.268946 7 Cl s 14 -6.549262 1 C s
132 5.995163 5 C py 126 -4.019630 5 C s
68 -3.995138 3 C s 72 3.790160 3 C s
161 3.070480 6 C py 16 3.046295 1 C py
43 -3.052766 2 C s 40 2.688141 2 C px
Vector 115 Occ=0.000000D+00 E= 5.350898D-01
MO Center= -5.7D-02, 8.2D-01, -1.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.691124 3 C s 225 -12.597896 8 C s
14 -10.113921 1 C s 159 9.420406 6 C s
161 6.817312 6 C py 43 -6.428426 2 C s
16 4.688854 1 C py 131 -4.609771 5 C px
221 -3.904711 8 C s 15 3.878556 1 C px
Vector 116 Occ=0.000000D+00 E= 5.496526D-01
MO Center= 8.8D-01, 1.3D+00, 6.3D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 7.964404 8 C s 341 7.289922 15 H s
130 -6.620311 5 C s 44 -6.437450 2 C px
159 -6.299920 6 C s 283 -4.471029 10 O s
39 4.348459 2 C s 15 -4.181431 1 C px
161 -3.754041 6 C py 102 -3.125916 4 C px
Vector 117 Occ=0.000000D+00 E= 5.625439D-01
MO Center= 9.0D-02, 5.6D-01, 1.1D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.119517 2 C s 159 -10.304576 6 C s
225 10.268236 8 C s 196 -10.129121 7 Cl s
68 9.722802 3 C s 39 -9.531536 2 C s
132 -7.520894 5 C py 161 -7.361768 6 C py
16 -6.549003 1 C py 14 6.487080 1 C s
Vector 118 Occ=0.000000D+00 E= 5.684972D-01
MO Center= 4.0D-01, 3.3D-01, -2.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.503125 3 C s 14 -15.889739 1 C s
130 -8.605691 5 C s 10 8.468036 1 C s
68 -8.422617 3 C s 44 -8.175116 2 C px
155 -7.950129 6 C s 45 7.336593 2 C py
97 6.941485 4 C s 15 -6.410731 1 C px
Vector 119 Occ=0.000000D+00 E= 5.709182D-01
MO Center= 2.5D-01, 1.7D-01, -1.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.909252 3 C s 68 -8.356229 3 C s
14 -7.846955 1 C s 225 -6.378604 8 C s
10 6.009651 1 C s 130 -6.035953 5 C s
16 3.816113 1 C py 155 -3.668123 6 C s
254 3.526626 9 O s 131 -3.325392 5 C px
Vector 120 Occ=0.000000D+00 E= 5.840065D-01
MO Center= -1.0D+00, 9.2D-01, 2.3D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.028275 1 C s 130 6.729836 5 C s
155 -4.426995 6 C s 16 3.382392 1 C py
301 -2.848788 11 H s 221 2.627299 8 C s
14 -2.602927 1 C s 72 -2.462277 3 C s
102 2.382157 4 C px 39 -2.252367 2 C s
Vector 121 Occ=0.000000D+00 E= 5.947987D-01
MO Center= 1.7D-01, 7.9D-01, 1.5D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.205867 1 C s 196 11.699719 7 Cl s
221 10.782985 8 C s 130 -10.305247 5 C s
44 7.926431 2 C px 39 7.593411 2 C s
155 6.632614 6 C s 132 6.443679 5 C py
131 5.695614 5 C px 72 -5.443415 3 C s
Vector 122 Occ=0.000000D+00 E= 6.039314D-01
MO Center= -1.0D+00, 1.3D+00, -4.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 15.063870 5 C s 14 -12.129089 1 C s
10 11.625708 1 C s 16 9.724203 1 C py
43 -8.518605 2 C s 159 7.820894 6 C s
155 -7.447483 6 C s 161 7.475921 6 C py
225 -6.039506 8 C s 45 -5.264335 2 C py
Vector 123 Occ=0.000000D+00 E= 6.107516D-01
MO Center= -1.0D+00, 7.2D-01, 3.8D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.016273 3 C s 14 -9.175565 1 C s
225 -7.580344 8 C s 130 -7.285053 5 C s
39 -6.856621 2 C s 161 6.214882 6 C py
131 -5.691083 5 C px 16 -5.191301 1 C py
180 -4.781622 7 Cl s 132 -4.418204 5 C py
Vector 124 Occ=0.000000D+00 E= 6.171260D-01
MO Center= -1.7D-01, 4.5D-03, 8.2D-03, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.419667 3 C s 130 -17.277198 5 C s
225 -16.920355 8 C s 159 11.758439 6 C s
102 -10.560771 4 C px 155 -9.885746 6 C s
73 9.661567 3 C px 39 7.695901 2 C s
126 7.238383 5 C s 160 6.086942 6 C px
Vector 125 Occ=0.000000D+00 E= 6.272679D-01
MO Center= -9.7D-02, 1.2D+00, -2.3D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.376749 5 C s 15 11.667529 1 C px
43 -10.845825 2 C s 159 10.442429 6 C s
161 9.114695 6 C py 14 -7.815996 1 C s
45 -7.365298 2 C py 225 -6.704168 8 C s
73 6.346770 3 C px 155 -4.665048 6 C s
Vector 126 Occ=0.000000D+00 E= 6.371298D-01
MO Center= -9.9D-01, -5.1D-01, 4.7D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 18.339301 7 Cl s 132 10.662905 5 C py
43 -10.282869 2 C s 180 -9.128509 7 Cl s
159 6.951528 6 C s 225 -6.406831 8 C s
221 6.089159 8 C s 15 5.809016 1 C px
16 5.530626 1 C py 44 5.375538 2 C px
Vector 127 Occ=0.000000D+00 E= 6.425379D-01
MO Center= -7.5D-01, 1.3D-01, 4.2D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.712295 1 C s 130 -14.948013 5 C s
225 -12.982419 8 C s 126 11.079860 5 C s
10 -10.361472 1 C s 44 9.485444 2 C px
72 -9.509472 3 C s 159 9.324891 6 C s
15 8.963689 1 C px 73 8.938776 3 C px
Vector 128 Occ=0.000000D+00 E= 6.440085D-01
MO Center= -4.2D-01, 7.0D-01, -3.6D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.289273 1 C s 130 -10.708131 5 C s
225 -10.392335 8 C s 10 -7.794961 1 C s
159 7.504951 6 C s 126 7.387571 5 C s
73 7.337528 3 C px 39 5.682311 2 C s
132 -5.279588 5 C py 15 4.820430 1 C px
Vector 129 Occ=0.000000D+00 E= 6.504925D-01
MO Center= -6.8D-01, 3.0D-01, -3.9D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.785236 3 C s 130 -22.141082 5 C s
160 11.945605 6 C px 225 -11.289912 8 C s
131 -8.192024 5 C px 45 7.664574 2 C py
15 -6.135899 1 C px 103 -5.366827 4 C py
332 5.182319 14 H s 331 5.130312 14 H s
Vector 130 Occ=0.000000D+00 E= 6.631969D-01
MO Center= -3.5D-03, -1.5D-03, -1.1D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.498114 1 C s 132 -11.180189 5 C py
103 10.680133 4 C py 72 -9.479474 3 C s
73 8.852071 3 C px 221 8.127246 8 C s
74 -7.765527 3 C py 130 -7.734166 5 C s
97 -6.526958 4 C s 160 -6.449024 6 C px
Vector 131 Occ=0.000000D+00 E= 6.670545D-01
MO Center= -8.6D-01, 8.7D-02, 1.3D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.386337 3 C s 14 -21.605098 1 C s
225 -17.148387 8 C s 159 14.015704 6 C s
43 -12.741512 2 C s 155 -12.775810 6 C s
160 11.705611 6 C px 161 11.123248 6 C py
103 -10.583063 4 C py 131 -9.122650 5 C px
Vector 132 Occ=0.000000D+00 E= 6.750693D-01
MO Center= 2.6D-03, 4.7D-01, 2.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.165963 5 C s 225 13.056329 8 C s
14 -12.214218 1 C s 73 -10.683765 3 C px
159 -9.606750 6 C s 74 8.698679 3 C py
45 -8.313553 2 C py 15 -8.054039 1 C px
44 -7.050261 2 C px 196 -6.902423 7 Cl s
Vector 133 Occ=0.000000D+00 E= 6.904729D-01
MO Center= -3.9D-01, 3.2D-01, 1.2D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 13.275946 7 Cl s 97 -8.366036 4 C s
221 -7.857684 8 C s 130 -7.663275 5 C s
132 7.568076 5 C py 39 7.175389 2 C s
45 6.552603 2 C py 10 5.954440 1 C s
72 5.895387 3 C s 180 -4.974912 7 Cl s
Vector 134 Occ=0.000000D+00 E= 6.978114D-01
MO Center= 8.3D-01, 2.1D-01, -3.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.718297 1 C s 130 -13.067973 5 C s
225 -10.738387 8 C s 44 9.319866 2 C px
221 -9.143503 8 C s 159 6.765090 6 C s
74 -6.298740 3 C py 254 6.254950 9 O s
103 5.929324 4 C py 73 5.263169 3 C px
Vector 135 Occ=0.000000D+00 E= 7.194366D-01
MO Center= -2.0D-01, 3.4D-01, -3.0D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.972806 3 C s 97 8.282788 4 C s
14 -7.286332 1 C s 196 -6.160527 7 Cl s
44 -5.593469 2 C px 155 5.428373 6 C s
15 -5.229763 1 C px 126 -4.397281 5 C s
68 -4.349066 3 C s 225 4.360409 8 C s
Vector 136 Occ=0.000000D+00 E= 7.276943D-01
MO Center= 6.9D-01, 7.2D-01, -1.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.265902 3 C s 39 9.927590 2 C s
14 -9.288636 1 C s 69 8.875259 3 C px
222 7.343088 8 C px 221 -5.137007 8 C s
155 5.089834 6 C s 44 -4.824095 2 C px
41 -4.722863 2 C py 15 -4.346964 1 C px
Vector 137 Occ=0.000000D+00 E= 7.389632D-01
MO Center= -2.8D-01, 1.8D-01, 6.0D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.862635 5 C s 97 -6.723102 4 C s
68 6.456053 3 C s 155 -5.344640 6 C s
14 4.950589 1 C s 39 -4.543352 2 C s
16 -4.296088 1 C py 283 3.798913 10 O s
130 -3.666471 5 C s 74 -3.601844 3 C py
Vector 138 Occ=0.000000D+00 E= 7.502124D-01
MO Center= -3.5D-01, 6.0D-01, 1.4D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.355837 5 C s 97 -10.766644 4 C s
225 8.873676 8 C s 16 -8.589706 1 C py
43 8.038398 2 C s 68 8.023457 3 C s
159 -7.364575 6 C s 10 6.327670 1 C s
155 -6.047940 6 C s 14 5.657395 1 C s
Vector 139 Occ=0.000000D+00 E= 7.600712D-01
MO Center= -7.2D-01, 5.5D-02, -6.3D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.433496 5 C s 10 7.280092 1 C s
14 -7.193804 1 C s 39 -6.808674 2 C s
225 6.782957 8 C s 43 6.067714 2 C s
73 -5.274495 3 C px 155 -5.230651 6 C s
159 -5.237686 6 C s 44 -4.997933 2 C px
Vector 140 Occ=0.000000D+00 E= 7.928705D-01
MO Center= -1.2D+00, 2.8D-01, -1.4D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.252502 5 C s 159 10.797915 6 C s
43 -9.713199 2 C s 225 -9.481113 8 C s
157 -8.537003 6 C py 161 8.237568 6 C py
15 7.192389 1 C px 11 -7.042213 1 C px
14 -6.339672 1 C s 16 6.315352 1 C py
Vector 141 Occ=0.000000D+00 E= 8.047257D-01
MO Center= 5.7D-01, 7.7D-01, 1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -11.180424 4 C s 39 10.691090 2 C s
70 -10.726705 3 C py 14 7.090920 1 C s
99 -5.504635 4 C py 72 -4.998585 3 C s
10 -4.396684 1 C s 223 4.130783 8 C py
155 -3.843503 6 C s 68 3.304103 3 C s
Vector 142 Occ=0.000000D+00 E= 8.140695D-01
MO Center= 7.4D-01, 7.4D-01, 2.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 8.144345 8 C s 14 7.378475 1 C s
72 -6.127016 3 C s 68 -5.555773 3 C s
70 -5.194170 3 C py 69 -4.452989 3 C px
222 -4.097059 8 C px 127 -3.682572 5 C px
98 -3.608444 4 C px 39 3.577039 2 C s
Vector 143 Occ=0.000000D+00 E= 8.544061D-01
MO Center= -3.3D-02, 4.9D-01, 2.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.307168 3 C s 39 -8.021442 2 C s
70 7.664856 3 C py 98 4.780358 4 C px
127 4.290354 5 C px 40 -3.801390 2 C px
41 3.760439 2 C py 283 3.778335 10 O s
72 3.696464 3 C s 221 -3.247324 8 C s
Vector 144 Occ=0.000000D+00 E= 8.705345D-01
MO Center= 6.8D-01, 5.7D-01, -1.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.260075 3 C s 97 -10.034543 4 C s
225 -6.960412 8 C s 159 6.607005 6 C s
72 5.457958 3 C s 126 3.878956 5 C s
99 -3.812419 4 C py 73 3.597261 3 C px
44 3.536583 2 C px 64 -3.520733 3 C s
Vector 145 Occ=0.000000D+00 E= 8.788370D-01
MO Center= 1.4D-01, 5.4D-01, 6.4D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.691903 4 C s 69 6.094278 3 C px
225 5.152572 8 C s 221 -3.912311 8 C s
39 3.446780 2 C s 159 -3.305308 6 C s
44 -2.936554 2 C px 126 -2.760310 5 C s
10 -2.679906 1 C s 102 -2.643055 4 C px
Vector 146 Occ=0.000000D+00 E= 8.825369D-01
MO Center= 5.3D-01, 6.1D-01, -5.6D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.031860 5 C s 70 6.596805 3 C py
98 6.366239 4 C px 283 -6.241984 10 O s
40 -6.063023 2 C px 14 5.543796 1 C s
73 5.299290 3 C px 223 4.097447 8 C py
39 -4.012731 2 C s 155 -4.022510 6 C s
Vector 147 Occ=0.000000D+00 E= 9.122133D-01
MO Center= -1.1D+00, -1.0D+00, 8.5D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 9.114870 5 C px 97 -7.654385 4 C s
180 7.318843 7 Cl s 155 4.401740 6 C s
72 3.882326 3 C s 99 3.815515 4 C py
98 3.660049 4 C px 41 2.596833 2 C py
179 -2.587983 7 Cl s 39 -2.519402 2 C s
Vector 148 Occ=0.000000D+00 E= 9.224205D-01
MO Center= -1.1D+00, -9.9D-01, 1.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.679046 4 C s 180 8.470364 7 Cl s
155 -8.364963 6 C s 128 6.999679 5 C py
127 -6.151975 5 C px 225 -6.158622 8 C s
72 5.174402 3 C s 39 -4.945128 2 C s
159 4.740723 6 C s 157 3.945719 6 C py
Vector 149 Occ=0.000000D+00 E= 9.485857D-01
MO Center= 2.7D-01, 7.6D-01, 7.8D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.600310 6 C s 10 -6.651866 1 C s
14 -6.160660 1 C s 156 5.181426 6 C px
126 -4.598810 5 C s 12 4.204183 1 C py
72 3.962236 3 C s 70 3.684630 3 C py
73 -3.302158 3 C px 98 3.200762 4 C px
Vector 150 Occ=0.000000D+00 E= 9.572183D-01
MO Center= 2.0D-01, 7.2D-01, 1.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 6.077087 8 C s 283 -4.463956 10 O s
39 -2.945637 2 C s 72 -2.757097 3 C s
254 -2.738069 9 O s 225 2.309337 8 C s
341 2.113273 15 H s 70 1.946378 3 C py
10 1.884346 1 C s 129 -1.517670 5 C pz
Vector 151 Occ=0.000000D+00 E= 9.880025D-01
MO Center= 2.9D-01, 7.4D-01, 8.2D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.720539 4 C s 283 5.504570 10 O s
39 -4.540440 2 C s 70 3.734529 3 C py
155 -3.630412 6 C s 221 -3.088292 8 C s
10 2.974393 1 C s 41 2.886109 2 C py
12 -2.604391 1 C py 222 -2.409655 8 C px
Vector 152 Occ=0.000000D+00 E= 9.982219D-01
MO Center= -4.3D-01, 4.2D-01, -9.4D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.924484 4 C s 130 -8.370478 5 C s
126 -6.503769 5 C s 128 -6.507732 5 C py
127 -6.013028 5 C px 72 5.919040 3 C s
180 -5.660365 7 Cl s 99 5.158872 4 C py
221 -4.795457 8 C s 98 -4.150371 4 C px
Vector 153 Occ=0.000000D+00 E= 1.003602D+00
MO Center= 5.0D-01, 8.1D-01, 2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -11.739950 2 C s 10 11.067953 1 C s
155 -9.312599 6 C s 68 5.697719 3 C s
41 5.365338 2 C py 12 -5.331519 1 C py
97 5.037553 4 C s 127 -4.890956 5 C px
130 -4.497717 5 C s 72 4.271779 3 C s
Vector 154 Occ=0.000000D+00 E= 1.019837D+00
MO Center= 1.1D+00, 1.0D+00, 3.6D-03, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.597899 5 C s 127 3.268241 5 C px
225 -2.840740 8 C s 159 2.723607 6 C s
97 -2.574585 4 C s 72 2.533770 3 C s
254 -2.345631 9 O s 128 2.300456 5 C py
180 2.236506 7 Cl s 14 -2.077826 1 C s
Vector 155 Occ=0.000000D+00 E= 1.038271D+00
MO Center= -7.6D-01, 7.8D-01, -6.4D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.430657 7 Cl s 132 3.801252 5 C py
39 -3.689284 2 C s 126 -3.379347 5 C s
14 -2.526784 1 C s 254 -2.367360 9 O s
10 -2.231976 1 C s 157 -2.136683 6 C py
151 2.022104 6 C s 131 1.974385 5 C px
Vector 156 Occ=0.000000D+00 E= 1.042344D+00
MO Center= 3.2D-01, 3.6D-01, 4.6D-03, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 5.516918 8 C s 69 -4.902848 3 C px
68 -4.333636 3 C s 97 -3.336369 4 C s
279 -3.107174 10 O s 14 -2.874197 1 C s
250 -2.858838 9 O s 130 2.679861 5 C s
155 2.388133 6 C s 73 -2.237313 3 C px
Vector 157 Occ=0.000000D+00 E= 1.053492D+00
MO Center= 2.8D-01, 4.6D-01, -1.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 10.056672 8 C s 69 -8.632120 3 C px
97 -5.569316 4 C s 155 4.575786 6 C s
222 -3.621844 8 C px 10 -2.890876 1 C s
159 -2.881421 6 C s 68 -2.820038 3 C s
98 2.734673 4 C px 156 2.520153 6 C px
Vector 158 Occ=0.000000D+00 E= 1.058090D+00
MO Center= 3.5D-01, 9.9D-01, 7.5D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.397570 6 C s 225 -6.817042 8 C s
70 5.859855 3 C py 97 5.799250 4 C s
283 4.812612 10 O s 39 -4.382434 2 C s
279 -4.317377 10 O s 159 4.168925 6 C s
72 4.080358 3 C s 128 -4.066995 5 C py
Vector 159 Occ=0.000000D+00 E= 1.085558D+00
MO Center= 1.7D+00, 7.8D-01, -9.9D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.950993 2 C s 72 12.849885 3 C s
10 -11.528253 1 C s 14 -7.825291 1 C s
68 -7.551895 3 C s 44 -7.450744 2 C px
130 -6.632497 5 C s 155 6.335626 6 C s
41 -6.024583 2 C py 126 -5.921030 5 C s
Vector 160 Occ=0.000000D+00 E= 1.093688D+00
MO Center= 7.4D-01, 5.5D-01, -2.1D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.621288 6 C s 279 7.182202 10 O s
10 -6.540034 1 C s 39 6.419210 2 C s
156 4.784386 6 C px 225 4.773219 8 C s
126 -4.734240 5 C s 283 -4.672131 10 O s
221 4.276367 8 C s 128 -3.670296 5 C py
Vector 161 Occ=0.000000D+00 E= 1.107935D+00
MO Center= 1.4D+00, 1.2D+00, 2.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.657791 3 C s 39 -12.112814 2 C s
68 9.866981 3 C s 14 -5.998690 1 C s
41 6.027171 2 C py 130 -5.678060 5 C s
10 4.896677 1 C s 70 4.765640 3 C py
155 -4.779655 6 C s 69 -4.587317 3 C px
Vector 162 Occ=0.000000D+00 E= 1.110295D+00
MO Center= 8.6D-01, 6.1D-01, -7.3D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.297920 3 C s 155 16.468249 6 C s
39 14.146796 2 C s 130 -11.735654 5 C s
225 -10.386668 8 C s 68 -9.254438 3 C s
126 -8.696988 5 C s 10 -8.590194 1 C s
128 -6.812288 5 C py 159 6.800338 6 C s
Vector 163 Occ=0.000000D+00 E= 1.128209D+00
MO Center= 2.9D+00, 5.8D-01, -4.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.069037 3 C s 130 -6.365627 5 C s
254 -6.159695 9 O s 97 -5.946497 4 C s
225 -4.899887 8 C s 283 4.568549 10 O s
227 -3.859931 8 C py 39 3.024538 2 C s
159 2.847718 6 C s 68 2.831683 3 C s
Vector 164 Occ=0.000000D+00 E= 1.139964D+00
MO Center= 6.8D-01, 7.5D-01, -2.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.683469 3 C s 97 -5.867738 4 C s
225 -4.004488 8 C s 99 -3.876853 4 C py
69 -3.747836 3 C px 10 -3.703198 1 C s
157 3.393364 6 C py 40 -3.269595 2 C px
132 3.144351 5 C py 14 -3.012902 1 C s
Vector 165 Occ=0.000000D+00 E= 1.158573D+00
MO Center= -5.6D-01, 1.4D-01, 2.6D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 30.746998 4 C s 10 -26.047969 1 C s
126 -19.931510 5 C s 39 17.645697 2 C s
155 15.231406 6 C s 68 -14.727614 3 C s
14 11.186404 1 C s 98 -10.032486 4 C px
12 9.251788 1 C py 69 9.194525 3 C px
Vector 166 Occ=0.000000D+00 E= 1.162370D+00
MO Center= 2.0D-01, 5.1D-01, -1.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 27.959646 4 C s 155 26.704424 6 C s
39 26.321140 2 C s 68 -23.153645 3 C s
126 -21.952117 5 C s 69 21.652864 3 C px
10 -20.589696 1 C s 221 -15.769771 8 C s
99 13.470746 4 C py 41 -12.062356 2 C py
Vector 167 Occ=0.000000D+00 E= 1.175195D+00
MO Center= 8.9D-01, 5.5D-01, -9.6D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.808005 2 C s 126 -11.405175 5 C s
72 -8.143632 3 C s 130 6.678592 5 C s
70 -6.488781 3 C py 41 -6.347042 2 C py
98 -5.970308 4 C px 68 -5.748329 3 C s
69 4.598757 3 C px 10 -4.100390 1 C s
Vector 168 Occ=0.000000D+00 E= 1.180784D+00
MO Center= 3.0D-01, 2.1D-01, -3.2D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.135549 1 C s 97 -9.342929 4 C s
68 9.261736 3 C s 39 -8.022721 2 C s
155 -7.400125 6 C s 99 -6.489243 4 C py
72 5.162215 3 C s 14 -4.891659 1 C s
157 -4.784771 6 C py 12 -4.747003 1 C py
Vector 169 Occ=0.000000D+00 E= 1.195238D+00
MO Center= 7.5D-01, 4.1D-01, -5.7D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 22.577671 5 C s 97 -14.960244 4 C s
72 14.831194 3 C s 39 -13.532144 2 C s
68 11.144791 3 C s 155 -8.381655 6 C s
221 -8.159625 8 C s 10 7.785527 1 C s
14 -6.029303 1 C s 128 5.990700 5 C py
Vector 170 Occ=0.000000D+00 E= 1.205276D+00
MO Center= 7.4D-01, 7.0D-01, -2.0D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 29.347854 3 C s 155 -25.559724 6 C s
10 24.478904 1 C s 126 21.685226 5 C s
97 -17.339500 4 C s 39 -15.249893 2 C s
156 -11.608724 6 C px 128 9.450939 5 C py
221 -8.812772 8 C s 12 -8.112397 1 C py
Vector 171 Occ=0.000000D+00 E= 1.223857D+00
MO Center= 8.9D-01, 7.5D-01, -2.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 9.361113 8 C s 250 8.928193 9 O s
72 -8.483147 3 C s 159 -6.025589 6 C s
222 -5.066506 8 C px 14 4.842802 1 C s
10 -4.683911 1 C s 43 4.410606 2 C s
131 4.394145 5 C px 161 -4.407033 6 C py
Vector 172 Occ=0.000000D+00 E= 1.242685D+00
MO Center= 4.9D-01, 3.7D-01, -3.6D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.164969 3 C s 130 -8.327967 5 C s
221 -6.893525 8 C s 39 -6.836193 2 C s
126 6.385847 5 C s 10 6.198552 1 C s
131 -5.498944 5 C px 225 -5.255716 8 C s
14 -5.228775 1 C s 11 4.603456 1 C px
Vector 173 Occ=0.000000D+00 E= 1.253780D+00
MO Center= -2.2D-01, 6.5D-01, -5.6D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.406281 2 C s 155 -8.672582 6 C s
11 -5.235963 1 C px 43 -5.095665 2 C s
130 4.929648 5 C s 159 4.224769 6 C s
14 -3.963559 1 C s 132 3.788266 5 C py
15 3.726073 1 C px 157 -3.577906 6 C py
Vector 174 Occ=0.000000D+00 E= 1.287372D+00
MO Center= -8.5D-01, 8.7D-01, 7.2D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 15.120322 5 C s 130 -9.857461 5 C s
14 8.991596 1 C s 10 -8.295628 1 C s
157 6.756954 6 C py 97 -5.859002 4 C s
128 4.572454 5 C py 43 4.271910 2 C s
161 -4.288673 6 C py 11 3.909056 1 C px
Vector 175 Occ=0.000000D+00 E= 1.289821D+00
MO Center= -3.2D-01, 9.9D-01, -8.3D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -15.097119 8 C s 159 13.995083 6 C s
43 -10.174571 2 C s 39 8.944093 2 C s
11 -7.944199 1 C px 15 7.772516 1 C px
155 -7.035516 6 C s 221 -6.994585 8 C s
40 -6.941581 2 C px 73 6.865717 3 C px
Vector 176 Occ=0.000000D+00 E= 1.305985D+00
MO Center= 1.3D-01, 9.2D-01, -1.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 19.060665 3 C s 72 -16.617149 3 C s
97 -13.041823 4 C s 14 10.148286 1 C s
99 -5.829088 4 C py 130 5.789614 5 C s
102 5.248803 4 C px 10 -4.829566 1 C s
44 4.626472 2 C px 250 -4.638493 9 O s
Vector 177 Occ=0.000000D+00 E= 1.310125D+00
MO Center= -4.8D-02, 9.6D-01, -7.0D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 11.636350 8 C s 10 -10.392009 1 C s
14 6.174651 1 C s 72 -5.809812 3 C s
155 4.137473 6 C s 157 3.988155 6 C py
68 -3.783515 3 C s 12 3.532851 1 C py
40 -3.201420 2 C px 44 2.604054 2 C px
Vector 178 Occ=0.000000D+00 E= 1.322221D+00
MO Center= -5.4D-02, 1.0D+00, -2.3D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.697466 1 C s 72 10.279042 3 C s
14 -9.040047 1 C s 40 8.183994 2 C px
68 -7.179973 3 C s 39 -5.281206 2 C s
45 5.273733 2 C py 11 5.172216 1 C px
15 -4.410408 1 C px 73 -4.303309 3 C px
Vector 179 Occ=0.000000D+00 E= 1.333133D+00
MO Center= -1.1D-01, 5.9D-01, 5.8D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.746014 1 C s 221 5.041346 8 C s
68 -4.607697 3 C s 14 -4.565082 1 C s
130 4.461623 5 C s 157 -4.440666 6 C py
127 4.314977 5 C px 126 -3.985920 5 C s
97 -3.152534 4 C s 70 -2.718912 3 C py
Vector 180 Occ=0.000000D+00 E= 1.336111D+00
MO Center= 1.1D-01, 2.7D-01, 1.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 15.159672 5 C s 68 -13.059118 3 C s
72 12.345178 3 C s 130 -8.340009 5 C s
155 -6.943137 6 C s 98 5.434046 4 C px
69 -5.185301 3 C px 97 -4.759439 4 C s
103 -4.276406 4 C py 40 3.701252 2 C px
Vector 181 Occ=0.000000D+00 E= 1.340689D+00
MO Center= -8.2D-01, 4.0D-01, -3.4D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.219312 5 C s 39 7.062153 2 C s
97 -6.383992 4 C s 69 6.143330 3 C px
132 5.467370 5 C py 196 5.307337 7 Cl s
221 -4.541037 8 C s 127 3.819068 5 C px
155 -3.750655 6 C s 16 3.431896 1 C py
Vector 182 Occ=0.000000D+00 E= 1.353705D+00
MO Center= -5.6D-01, 1.0D-01, -4.9D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.249670 5 C s 72 11.419534 3 C s
68 -10.775608 3 C s 39 7.070535 2 C s
130 -6.967414 5 C s 225 -6.989842 8 C s
97 6.849244 4 C s 132 -6.654622 5 C py
196 -6.679145 7 Cl s 73 4.864390 3 C px
Vector 183 Occ=0.000000D+00 E= 1.374302D+00
MO Center= -2.9D-01, 2.7D-01, -2.6D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 14.721106 3 C s 97 -11.117279 4 C s
225 8.249928 8 C s 14 -7.230653 1 C s
39 -6.996304 2 C s 159 -6.573411 6 C s
126 5.548658 5 C s 221 -5.426635 8 C s
44 -5.010699 2 C px 43 4.973769 2 C s
Vector 184 Occ=0.000000D+00 E= 1.380569D+00
MO Center= 4.0D-02, 1.5D-01, -6.7D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.767213 4 C s 155 -8.860991 6 C s
39 -8.409609 2 C s 221 -7.127029 8 C s
127 -6.123310 5 C px 250 5.948559 9 O s
10 5.726835 1 C s 126 -3.815106 5 C s
223 3.635893 8 C py 98 -3.582344 4 C px
Vector 185 Occ=0.000000D+00 E= 1.394341D+00
MO Center= -5.5D-01, 1.2D+00, -6.3D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.545649 2 C s 97 -12.072416 4 C s
155 10.480970 6 C s 10 -8.718531 1 C s
250 5.402748 9 O s 11 -5.173615 1 C px
16 4.513043 1 C py 127 4.259441 5 C px
301 -3.894589 11 H s 12 3.659682 1 C py
Vector 186 Occ=0.000000D+00 E= 1.415828D+00
MO Center= 9.2D-01, 1.1D+00, 2.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 6.484377 2 C px 159 -6.264210 6 C s
221 -6.215280 8 C s 130 -6.177117 5 C s
225 5.894074 8 C s 14 5.844266 1 C s
11 5.433165 1 C px 161 -5.137211 6 C py
70 -4.782693 3 C py 157 4.742336 6 C py
Vector 187 Occ=0.000000D+00 E= 1.427279D+00
MO Center= -4.4D-01, 5.3D-01, -6.9D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 20.590149 2 C s 10 -18.630228 1 C s
126 -18.676406 5 C s 97 17.926636 4 C s
68 -16.856632 3 C s 72 11.246136 3 C s
155 10.661448 6 C s 130 -7.099986 5 C s
156 5.850056 6 C px 160 5.770659 6 C px
Vector 188 Occ=0.000000D+00 E= 1.431068D+00
MO Center= -3.9D-01, 1.3D+00, -2.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 21.456928 6 C s 130 14.448901 5 C s
126 -13.620044 5 C s 72 -13.084030 3 C s
10 -11.235524 1 C s 97 9.615211 4 C s
68 -9.019725 3 C s 225 8.084168 8 C s
45 -6.078159 2 C py 73 -5.771712 3 C px
Vector 189 Occ=0.000000D+00 E= 1.457187D+00
MO Center= 3.1D-01, 3.6D-01, -5.7D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 19.521410 3 C py 40 -11.427031 2 C px
97 11.158362 4 C s 99 10.937769 4 C py
157 -10.443435 6 C py 39 -9.776867 2 C s
98 9.743646 4 C px 126 -9.222966 5 C s
127 8.893758 5 C px 41 7.814983 2 C py
Vector 190 Occ=0.000000D+00 E= 1.475728D+00
MO Center= 2.9D-01, 4.9D-01, -2.0D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -10.684755 6 C s 72 10.105511 3 C s
225 -9.523556 8 C s 130 -7.590351 5 C s
159 5.761323 6 C s 68 -5.264738 3 C s
97 -4.721872 4 C s 73 4.484598 3 C px
43 -4.152552 2 C s 160 4.020122 6 C px
Vector 191 Occ=0.000000D+00 E= 1.507545D+00
MO Center= -2.9D-01, 4.7D-01, -2.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 13.590855 6 C s 97 12.546124 4 C s
10 -11.903583 1 C s 39 11.628130 2 C s
126 -11.592340 5 C s 68 -9.293939 3 C s
127 -3.625216 5 C px 72 -3.592629 3 C s
98 -3.515030 4 C px 225 3.110584 8 C s
Vector 192 Occ=0.000000D+00 E= 1.514677D+00
MO Center= 3.1D-01, 4.3D-01, 1.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 18.402996 3 C s 97 -15.839540 4 C s
126 12.707613 5 C s 39 -12.299196 2 C s
10 8.567910 1 C s 14 8.288544 1 C s
155 -8.011104 6 C s 132 -4.570722 5 C py
72 -4.472730 3 C s 222 4.473587 8 C px
Vector 193 Occ=0.000000D+00 E= 1.526380D+00
MO Center= -1.0D+00, 1.2D+00, -1.3D-03, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.049510 1 C s 72 -12.043256 3 C s
10 -11.928915 1 C s 130 -10.300694 5 C s
97 -9.889480 4 C s 16 -8.084799 1 C py
74 -7.014597 3 C py 103 6.993400 4 C py
39 6.812571 2 C s 131 6.087844 5 C px
Vector 194 Occ=0.000000D+00 E= 1.561216D+00
MO Center= 1.4D+00, 3.5D-01, -2.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 18.247554 3 C s 39 -15.099934 2 C s
97 -11.957146 4 C s 10 10.807884 1 C s
126 10.500151 5 C s 221 -9.697513 8 C s
155 -7.556643 6 C s 69 -6.337561 3 C px
14 -6.292552 1 C s 99 -5.086494 4 C py
Vector 195 Occ=0.000000D+00 E= 1.597743D+00
MO Center= 1.3D+00, 1.0D+00, 6.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 6.769403 8 C s 283 -4.835563 10 O s
69 3.755802 3 C px 222 3.655209 8 C px
130 3.425801 5 C s 235 -3.264689 8 C dxx
217 -2.925384 8 C s 254 -2.932804 9 O s
41 -2.685387 2 C py 225 2.571470 8 C s
Vector 196 Occ=0.000000D+00 E= 1.653800D+00
MO Center= 3.3D-01, 6.4D-01, -8.5D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.487440 3 C s 130 -7.249921 5 C s
225 -6.070052 8 C s 160 4.337600 6 C px
68 -4.095537 3 C s 97 3.788788 4 C s
159 3.429957 6 C s 70 3.379917 3 C py
99 3.085053 4 C py 102 -3.007186 4 C px
Vector 197 Occ=0.000000D+00 E= 1.659110D+00
MO Center= 3.4D-01, 7.4D-01, -8.4D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.601813 3 C s 130 -8.951304 5 C s
68 6.987265 3 C s 45 4.379461 2 C py
160 4.127607 6 C px 39 -3.886852 2 C s
225 -3.459968 8 C s 41 3.294123 2 C py
10 3.217674 1 C s 131 -2.914441 5 C px
Vector 198 Occ=0.000000D+00 E= 1.678054D+00
MO Center= 7.0D-01, 6.2D-01, -1.5D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.637359 2 C s 130 -5.661644 5 C s
14 5.633022 1 C s 68 -4.795013 3 C s
98 -4.566640 4 C px 10 -4.403654 1 C s
69 4.331899 3 C px 126 -4.301650 5 C s
155 4.170104 6 C s 70 -3.827887 3 C py
Vector 199 Occ=0.000000D+00 E= 1.698384D+00
MO Center= -2.9D-01, 2.2D-01, -4.7D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.015613 3 C s 14 -7.203216 1 C s
155 -5.156199 6 C s 103 -4.000075 4 C py
99 -3.876376 4 C py 131 -3.383421 5 C px
321 -3.300142 13 H s 160 3.068937 6 C px
70 -3.037920 3 C py 161 2.936724 6 C py
Vector 200 Occ=0.000000D+00 E= 1.764182D+00
MO Center= 1.9D+00, 9.3D-01, 2.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -4.864401 4 C s 68 4.817380 3 C s
70 -3.999510 3 C py 155 -3.451753 6 C s
40 3.193459 2 C px 126 3.199290 5 C s
10 3.025513 1 C s 99 -3.028938 4 C py
250 -2.364176 9 O s 128 2.299656 5 C py
Vector 201 Occ=0.000000D+00 E= 1.791394D+00
MO Center= -1.7D+00, -1.8D+00, 1.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -15.116080 7 Cl s 180 14.881079 7 Cl s
155 8.502610 6 C s 97 8.214285 4 C s
132 -7.554606 5 C py 126 -7.345032 5 C s
43 6.589454 2 C s 225 5.086050 8 C s
209 -4.952892 7 Cl dyy 10 -4.927233 1 C s
Vector 202 Occ=0.000000D+00 E= 1.815427D+00
MO Center= -3.1D-01, -1.7D-01, 6.2D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.947156 3 C s 196 -3.414806 7 Cl s
97 3.136533 4 C s 170 -3.143639 6 C dxy
141 3.071842 5 C dxy 14 -2.660832 1 C s
112 2.604777 4 C dxy 180 2.580333 7 Cl s
221 -2.387896 8 C s 114 2.267047 4 C dyy
Vector 203 Occ=0.000000D+00 E= 1.856111D+00
MO Center= 2.3D+00, 4.3D-01, -3.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 3.254272 8 C s 235 -2.926735 8 C dxx
250 2.883705 9 O s 14 -2.489415 1 C s
217 -2.368425 8 C s 239 -2.194180 8 C dyz
127 -2.163672 5 C px 159 -2.082178 6 C s
97 2.052924 4 C s 98 -2.037756 4 C px
Vector 204 Occ=0.000000D+00 E= 1.924286D+00
MO Center= -3.5D-01, 3.7D-01, -4.2D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.591216 3 C py 97 5.008295 4 C s
155 -4.414634 6 C s 14 -3.970561 1 C s
10 3.686084 1 C s 12 -3.552244 1 C py
157 -3.050246 6 C py 83 2.929680 3 C dxy
72 2.837065 3 C s 99 2.825691 4 C py
Vector 205 Occ=0.000000D+00 E= 1.961675D+00
MO Center= -1.7D-01, 2.9D-01, 2.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.257026 2 C s 130 -4.273436 5 C s
114 3.397809 4 C dyy 69 3.179225 3 C px
320 -2.972716 13 H s 196 2.951703 7 Cl s
27 -2.831875 1 C dyy 170 2.813546 6 C dxy
169 2.772773 6 C dxx 14 2.675509 1 C s
Vector 206 Occ=0.000000D+00 E= 1.977198D+00
MO Center= -9.7D-01, 1.3D+00, -3.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.069585 1 C s 39 -7.730617 2 C s
155 -5.202898 6 C s 25 4.727894 1 C dxy
54 4.665961 2 C dxy 40 3.859143 2 C px
69 -3.603933 3 C px 170 3.261379 6 C dxy
156 -2.734451 6 C px 112 2.649478 4 C dxy
Vector 207 Occ=0.000000D+00 E= 1.982255D+00
MO Center= 3.9D-02, 3.9D-01, -4.5D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 5.402822 7 Cl s 196 -5.176515 7 Cl s
43 4.109824 2 C s 53 3.405064 2 C dxx
85 -3.304458 3 C dyy 126 3.035077 5 C s
159 -3.049368 6 C s 97 -2.921760 4 C s
39 2.858882 2 C s 225 2.786231 8 C s
Vector 208 Occ=0.000000D+00 E= 2.005663D+00
MO Center= -5.4D-01, -3.0D-01, 2.5D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.382467 3 C s 196 -6.122294 7 Cl s
320 6.145323 13 H s 169 -5.937816 6 C dxx
330 5.318827 14 H s 97 -4.987813 4 C s
72 4.956516 3 C s 112 4.863272 4 C dxy
111 -4.674224 4 C dxx 93 -4.518085 4 C s
Vector 209 Occ=0.000000D+00 E= 2.054241D+00
MO Center= 2.0D+00, 5.4D-01, -1.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 2.492937 8 C s 237 -2.252168 8 C dxz
39 -2.240463 2 C s 159 -2.222437 6 C s
10 2.153035 1 C s 43 1.992790 2 C s
72 -1.885351 3 C s 196 -1.782373 7 Cl s
126 1.761539 5 C s 180 1.605985 7 Cl s
Vector 210 Occ=0.000000D+00 E= 2.104013D+00
MO Center= -6.5D-01, 1.3D-01, 7.1D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.426032 5 C s 155 -7.815298 6 C s
10 7.442468 1 C s 97 -6.400292 4 C s
141 -6.375424 5 C dxy 39 -5.830998 2 C s
330 -5.424800 14 H s 156 -5.303355 6 C px
35 -5.196706 2 C s 69 -5.165693 3 C px
Vector 211 Occ=0.000000D+00 E= 2.170752D+00
MO Center= 8.3D-01, 6.3D-01, -3.1D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 -7.114284 4 C dxy 54 6.892932 2 C dxy
25 6.084212 1 C dxy 310 -5.804429 12 H s
72 -5.591116 3 C s 68 5.487690 3 C s
39 -5.445920 2 C s 225 5.022958 8 C s
82 -4.997400 3 C dxx 10 4.963330 1 C s
Vector 212 Occ=0.000000D+00 E= 2.212596D+00
MO Center= 1.3D+00, 6.0D-01, -1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.682589 3 C s 69 4.936253 3 C px
6 -4.438447 1 C s 85 -4.453759 3 C dyy
112 4.214250 4 C dxy 221 -3.976433 8 C s
97 3.900713 4 C s 27 -3.566421 1 C dyy
53 3.387964 2 C dxx 151 3.231466 6 C s
Vector 213 Occ=0.000000D+00 E= 2.228653D+00
MO Center= 1.0D+00, 7.7D-01, 8.3D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 6.981757 11 H s 25 6.632236 1 C dxy
10 6.192192 1 C s 27 -5.258244 1 C dyy
169 5.024355 6 C dxx 39 -4.822199 2 C s
330 -4.730469 14 H s 310 -4.691964 12 H s
6 -4.642051 1 C s 54 4.610014 2 C dxy
Vector 214 Occ=0.000000D+00 E= 2.258881D+00
MO Center= 1.5D-01, 6.4D-02, 2.6D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 6.391963 11 H s 25 6.170653 1 C dxy
10 5.012058 1 C s 169 4.670959 6 C dxx
340 4.638569 15 H s 27 -4.600515 1 C dyy
330 -4.514168 14 H s 310 -4.260164 12 H s
6 -4.021340 1 C s 54 3.992162 2 C dxy
Vector 215 Occ=0.000000D+00 E= 2.261867D+00
MO Center= -6.2D-01, -1.0D+00, 2.9D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 4.372050 15 H s 300 3.340787 11 H s
25 3.276638 1 C dxy 68 -3.000915 3 C s
279 -2.931343 10 O s 14 -2.493612 1 C s
169 2.456566 6 C dxx 222 -2.386094 8 C px
330 -2.387414 14 H s 27 -2.347576 1 C dyy
Vector 216 Occ=0.000000D+00 E= 2.328873D+00
MO Center= 1.4D+00, 4.6D-01, 2.3D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 8.028702 10 O s 340 -4.259828 15 H s
280 -3.900501 10 O px 10 3.443349 1 C s
83 3.391012 3 C dxy 236 3.343932 8 C dxy
68 2.680085 3 C s 39 -2.515515 2 C s
114 -2.356560 4 C dyy 93 -2.220447 4 C s
Vector 217 Occ=0.000000D+00 E= 2.350169D+00
MO Center= -1.7D+00, -2.1D+00, 1.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.633314 1 C s 202 -1.625450 7 Cl dxz
279 1.583344 10 O s 39 -1.482976 2 C s
236 1.289046 8 C dxy 130 1.270605 5 C s
83 1.115485 3 C dxy 310 -1.100626 12 H s
208 1.078886 7 Cl dxz 56 1.053491 2 C dyy
Vector 218 Occ=0.000000D+00 E= 2.382548D+00
MO Center= 1.7D+00, 1.1D+00, 2.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 9.357610 10 O s 39 8.236652 2 C s
310 7.333616 12 H s 56 -6.702260 2 C dyy
10 -6.659630 1 C s 25 -6.676805 1 C dxy
300 -6.292204 11 H s 54 -5.841430 2 C dxy
35 -4.704249 2 C s 82 4.601818 3 C dxx
Vector 219 Occ=0.000000D+00 E= 2.405470D+00
MO Center= -1.5D+00, -2.0D+00, 1.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.415984 3 C s 300 -3.486933 11 H s
25 -3.376774 1 C dxy 169 -2.995708 6 C dxx
330 2.878520 14 H s 130 -2.834236 5 C s
126 -2.784330 5 C s 39 2.752369 2 C s
27 2.583121 1 C dyy 157 -2.379175 6 C py
Vector 220 Occ=0.000000D+00 E= 2.419863D+00
MO Center= -1.8D+00, -2.0D+00, 1.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.236148 5 C s 126 3.327611 5 C s
98 3.276537 4 C px 70 2.653714 3 C py
279 -2.562893 10 O s 225 -2.307800 8 C s
161 2.266875 6 C py 320 -1.824662 13 H s
14 -1.694826 1 C s 112 -1.697318 4 C dxy
Vector 221 Occ=0.000000D+00 E= 2.481459D+00
MO Center= -2.0D+00, -2.3D+00, 1.6D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 1.721102 7 Cl dyz 210 -1.530594 7 Cl dyz
202 0.813800 7 Cl dxz 208 -0.724096 7 Cl dxz
225 0.710235 8 C s 144 -0.613119 5 C dyz
72 -0.554227 3 C s 221 0.556599 8 C s
129 0.488322 5 C pz 159 -0.472046 6 C s
Vector 222 Occ=0.000000D+00 E= 2.563960D+00
MO Center= 2.5D+00, -2.1D-02, -5.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 11.360990 9 O s 217 -4.538625 8 C s
252 3.467290 9 O py 223 3.426251 8 C py
251 -3.263875 9 O px 225 2.929229 8 C s
222 -2.904812 8 C px 39 2.843615 2 C s
224 2.795684 8 C pz 253 2.771040 9 O pz
Vector 223 Occ=0.000000D+00 E= 2.580851D+00
MO Center= 2.2D+00, 7.1D-01, 8.4D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.297295 3 C s 235 -2.419721 8 C dxx
340 -2.381887 15 H s 14 -2.242677 1 C s
44 -2.171224 2 C px 221 -2.052710 8 C s
130 -2.040952 5 C s 159 -1.816858 6 C s
239 1.756804 8 C dyz 279 1.743974 10 O s
Vector 224 Occ=0.000000D+00 E= 2.616912D+00
MO Center= -7.5D-01, 3.1D-01, -1.0D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.782024 4 C s 250 2.024398 9 O s
126 -1.692072 5 C s 68 -1.513958 3 C s
72 -1.101524 3 C s 127 -1.090393 5 C px
283 -1.039671 10 O s 223 0.920398 8 C py
224 0.879624 8 C pz 251 -0.820799 9 O px
Vector 225 Occ=0.000000D+00 E= 2.626140D+00
MO Center= -1.6D+00, -1.8D+00, 1.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.418809 5 C s 155 -6.888562 6 C s
10 6.254744 1 C s 97 -6.094707 4 C s
68 4.879791 3 C s 39 -4.836082 2 C s
180 -4.444506 7 Cl s 169 4.091688 6 C dxx
330 -3.819621 14 H s 112 -3.073656 4 C dxy
Vector 226 Occ=0.000000D+00 E= 2.634986D+00
MO Center= -1.4D+00, -1.7D+00, 1.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.517040 4 C s 155 -6.558105 6 C s
127 -5.377283 5 C px 10 3.530314 1 C s
39 -2.841200 2 C s 98 -2.369334 4 C px
70 2.135881 3 C py 128 2.085611 5 C py
68 -1.948630 3 C s 157 1.858909 6 C py
Vector 227 Occ=0.000000D+00 E= 2.714994D+00
MO Center= 1.9D+00, 1.2D+00, 3.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 2.960036 10 O s 72 2.941938 3 C s
97 -2.725458 4 C s 221 2.525723 8 C s
222 1.810404 8 C px 235 -1.699207 8 C dxx
283 -1.689157 10 O s 68 1.594620 3 C s
254 -1.420420 9 O s 127 1.407394 5 C px
Vector 228 Occ=0.000000D+00 E= 2.772051D+00
MO Center= -1.3D+00, 5.1D-01, 5.0D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.233896 1 C pz 125 -1.167791 5 C pz
5 -0.913926 1 C pz 121 0.846925 5 C pz
173 -0.741377 6 C dyz 221 0.662130 8 C s
133 -0.559559 5 C pz 129 0.495774 5 C pz
39 -0.456602 2 C s 55 0.439582 2 C dxz
Vector 229 Occ=0.000000D+00 E= 2.791106D+00
MO Center= -1.3D+00, 4.5D-01, 1.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 1.401852 6 C pz 150 -1.018421 6 C pz
10 0.781760 1 C s 38 -0.744970 2 C pz
39 -0.735834 2 C s 96 -0.707341 4 C pz
155 -0.701978 6 C s 221 -0.664717 8 C s
283 0.658455 10 O s 73 -0.599898 3 C px
Vector 230 Occ=0.000000D+00 E= 2.817153D+00
MO Center= -1.6D+00, 7.1D-01, 7.9D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 5.472538 11 H s 69 3.502583 3 C px
14 2.926831 1 C s 27 -2.757538 1 C dyy
141 -2.663495 5 C dxy 159 2.656871 6 C s
25 2.631575 1 C dxy 112 -2.522824 4 C dxy
6 -2.432977 1 C s 143 -2.438711 5 C dyy
Vector 231 Occ=0.000000D+00 E= 2.866211D+00
MO Center= 2.3D-01, 4.7D-01, 2.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 1.991978 12 H s 56 -1.313233 2 C dyy
236 -1.258072 8 C dxy 83 -1.155341 3 C dxy
35 -1.146409 2 C s 16 1.096442 1 C py
159 1.071775 6 C s 237 -1.076533 8 C dxz
72 1.028505 3 C s 96 -0.943070 4 C pz
Vector 232 Occ=0.000000D+00 E= 2.880747D+00
MO Center= -3.4D-03, 3.7D-01, -3.0D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 2.351744 12 H s 180 -2.079623 7 Cl s
127 -1.853169 5 C px 330 1.711891 14 H s
169 -1.634929 6 C dxx 141 1.618962 5 C dxy
191 -1.464557 7 Cl py 97 1.435864 4 C s
41 -1.343151 2 C py 320 -1.330907 13 H s
Vector 233 Occ=0.000000D+00 E= 2.908600D+00
MO Center= -3.7D-01, 2.6D-01, -2.8D-04, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 2.297450 5 C dxy 310 2.091205 12 H s
180 -1.962973 7 Cl s 191 -1.815931 7 Cl py
143 1.723455 5 C dyy 169 -1.511854 6 C dxx
225 1.507428 8 C s 41 -1.453528 2 C py
43 1.413955 2 C s 279 1.382942 10 O s
Vector 234 Occ=0.000000D+00 E= 2.928837D+00
MO Center= 1.3D+00, 5.7D-01, -1.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.443266 1 C s 130 -4.209172 5 C s
74 -2.313982 3 C py 70 2.054762 3 C py
40 -1.914695 2 C px 16 -1.902148 1 C py
103 1.598126 4 C py 132 -1.590598 5 C py
98 1.502790 4 C px 161 -1.495328 6 C py
Vector 235 Occ=0.000000D+00 E= 2.986183D+00
MO Center= -1.2D+00, 7.9D-01, -2.1D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 5.511814 14 H s 155 5.453254 6 C s
156 4.756869 6 C px 39 -4.388634 2 C s
41 3.659377 2 C py 69 -3.275905 3 C px
310 -3.202199 12 H s 68 3.137813 3 C s
169 -3.040283 6 C dxx 151 -2.832701 6 C s
Vector 236 Occ=0.000000D+00 E= 3.011736D+00
MO Center= -5.7D-01, -1.8D-01, 3.1D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.257444 4 C s 99 4.072732 4 C py
320 3.520050 13 H s 126 -2.835910 5 C s
98 -2.775631 4 C px 10 2.580453 1 C s
128 -2.426392 5 C py 93 -2.336269 4 C s
39 -2.294649 2 C s 180 -2.077274 7 Cl s
Vector 237 Occ=0.000000D+00 E= 3.020926D+00
MO Center= -9.3D-02, 2.8D-01, -3.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.251929 4 C s 10 3.951177 1 C s
320 3.552706 13 H s 99 3.003259 4 C py
39 -2.669466 2 C s 130 -2.528216 5 C s
300 2.440818 11 H s 93 -2.414492 4 C s
310 -2.388572 12 H s 73 2.133631 3 C px
Vector 238 Occ=0.000000D+00 E= 3.059143D+00
MO Center= -3.0D-01, 5.2D-01, 1.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -2.435405 10 O s 225 2.387324 8 C s
221 1.711492 8 C s 130 1.624636 5 C s
68 -1.557619 3 C s 72 -1.512862 3 C s
10 1.475902 1 C s 279 1.476489 10 O s
97 1.424361 4 C s 155 -1.220696 6 C s
Vector 239 Occ=0.000000D+00 E= 3.097992D+00
MO Center= -3.4D-01, 6.5D-01, -6.6D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -1.959302 5 C s 39 1.832482 2 C s
155 1.568808 6 C s 320 1.459612 13 H s
10 -1.355935 1 C s 112 1.218628 4 C dxy
114 -1.107976 4 C dyy 128 -1.113285 5 C py
82 1.060682 3 C dxx 141 1.061911 5 C dxy
Vector 240 Occ=0.000000D+00 E= 3.129177D+00
MO Center= -5.8D-01, 5.8D-01, -3.0D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.464680 5 C s 320 -1.170254 13 H s
39 -1.115798 2 C s 67 -1.019331 3 C pz
141 -0.852652 5 C dxy 112 -0.838219 4 C dxy
125 -0.831185 5 C pz 154 0.791329 6 C pz
128 0.781464 5 C py 28 0.759299 1 C dyz
Vector 241 Occ=0.000000D+00 E= 3.149714D+00
MO Center= 2.1D+00, 5.6D-01, -1.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 6.437259 9 O s 279 -6.431782 10 O s
283 3.617403 10 O s 254 -2.166330 9 O s
267 -1.939083 9 O dyy 269 -1.948684 9 O dzz
298 1.815283 10 O dzz 264 -1.796169 9 O dxx
293 1.771045 10 O dxx 227 -1.754157 8 C py
Vector 242 Occ=0.000000D+00 E= 3.176527D+00
MO Center= 2.7D-01, 2.7D-01, -1.8D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 5.453134 9 O s 97 -4.087530 4 C s
126 4.045730 5 C s 225 3.823179 8 C s
159 -2.992169 6 C s 69 -2.578719 3 C px
43 2.562838 2 C s 68 2.440798 3 C s
39 -2.350151 2 C s 141 -2.302500 5 C dxy
Vector 243 Occ=0.000000D+00 E= 3.196666D+00
MO Center= -3.0D-01, 2.9D-01, -9.6D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.829710 5 C s 97 -4.307302 4 C s
250 -4.056974 9 O s 69 -3.013063 3 C px
225 -2.812788 8 C s 99 -2.715543 4 C py
68 2.697006 3 C s 300 -2.660935 11 H s
10 2.457765 1 C s 128 1.813499 5 C py
Vector 244 Occ=0.000000D+00 E= 3.206038D+00
MO Center= 9.9D-01, 6.2D-01, 9.2D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.670181 4 C s 279 3.315518 10 O s
10 -2.717728 1 C s 283 -2.485050 10 O s
221 2.215272 8 C s 225 2.088235 8 C s
72 -1.993591 3 C s 127 -1.994188 5 C px
39 1.619737 2 C s 156 1.499441 6 C px
Vector 245 Occ=0.000000D+00 E= 3.220541D+00
MO Center= -2.9D-01, 4.3D-01, -7.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.413557 6 C s 39 5.345397 2 C s
10 -4.990782 1 C s 97 4.959533 4 C s
69 3.140528 3 C px 68 -2.841753 3 C s
41 -2.399452 2 C py 250 -2.315691 9 O s
99 2.199757 4 C py 12 2.136803 1 C py
Vector 246 Occ=0.000000D+00 E= 3.248093D+00
MO Center= 4.5D-01, 7.0D-01, -6.7D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.731649 4 C s 10 -2.949351 1 C s
68 -1.818678 3 C s 41 -1.786021 2 C py
310 1.738286 12 H s 225 -1.708692 8 C s
69 1.606879 3 C px 72 1.531857 3 C s
126 1.450633 5 C s 157 1.427023 6 C py
Vector 247 Occ=0.000000D+00 E= 3.285731D+00
MO Center= -5.8D-01, 8.7D-01, -1.3D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.606264 3 C s 279 1.969596 10 O s
97 -1.756611 4 C s 126 -1.185591 5 C s
10 1.164354 1 C s 69 -1.169015 3 C px
99 -1.078563 4 C py 155 -0.934663 6 C s
130 0.901543 5 C s 41 0.856966 2 C py
Vector 248 Occ=0.000000D+00 E= 3.296887D+00
MO Center= -2.3D-01, 1.4D-01, -4.7D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.982827 1 C s 221 -1.392670 8 C s
72 1.114294 3 C s 97 -0.984620 4 C s
39 -0.873595 2 C s 250 -0.834266 9 O s
41 0.827407 2 C py 86 0.811210 3 C dyz
109 0.804440 4 C dyz 310 -0.799147 12 H s
Vector 249 Occ=0.000000D+00 E= 3.315210D+00
MO Center= -3.1D-01, 4.6D-01, -2.3D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.585956 1 C s 72 4.330056 3 C s
97 -4.337543 4 C s 14 -3.371725 1 C s
221 -3.001426 8 C s 68 2.874514 3 C s
16 2.226525 1 C py 155 -2.199819 6 C s
39 -1.874508 2 C s 99 -1.768264 4 C py
Vector 250 Occ=0.000000D+00 E= 3.337545D+00
MO Center= -5.5D-01, 3.3D-01, -1.5D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.920124 3 C s 72 -2.990402 3 C s
126 -2.811848 5 C s 279 2.594679 10 O s
130 1.550578 5 C s 10 -1.338814 1 C s
39 1.322735 2 C s 155 -1.300289 6 C s
69 -1.182347 3 C px 99 -1.156295 4 C py
Vector 251 Occ=0.000000D+00 E= 3.344982D+00
MO Center= -9.4D-01, 8.8D-01, -2.9D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.664635 1 C s 97 -8.335897 4 C s
130 4.443892 5 C s 155 -3.712712 6 C s
70 -3.565587 3 C py 156 -3.394688 6 C px
72 -3.225205 3 C s 40 2.714924 2 C px
330 -2.381290 14 H s 128 2.330712 5 C py
Vector 252 Occ=0.000000D+00 E= 3.348743D+00
MO Center= -3.4D-01, 4.8D-01, -4.1D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -4.908209 3 C s 68 4.808547 3 C s
39 4.715199 2 C s 126 -4.401819 5 C s
10 -3.302917 1 C s 130 3.019234 5 C s
11 -2.274601 1 C px 330 2.117493 14 H s
155 -2.001834 6 C s 132 1.847639 5 C py
Vector 253 Occ=0.000000D+00 E= 3.361629D+00
MO Center= 3.3D-02, 6.6D-01, -6.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.078881 2 C s 68 -8.334415 3 C s
155 7.325708 6 C s 10 -5.527138 1 C s
126 -5.019451 5 C s 41 -3.939137 2 C py
12 3.435647 1 C py 72 -2.864138 3 C s
300 -2.782694 11 H s 97 2.607449 4 C s
Vector 254 Occ=0.000000D+00 E= 3.403998D+00
MO Center= -8.5D-01, 6.3D-01, -2.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.620631 6 C s 72 4.722248 3 C s
156 3.790905 6 C px 10 -3.508034 1 C s
69 -2.954652 3 C px 330 2.963108 14 H s
39 2.840830 2 C s 160 2.807958 6 C px
126 -2.629694 5 C s 151 -2.546193 6 C s
Vector 255 Occ=0.000000D+00 E= 3.411763D+00
MO Center= 2.3D-01, 6.9D-01, -7.1D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.227489 1 C s 39 -5.050472 2 C s
68 4.902777 3 C s 155 -4.510830 6 C s
12 -2.322248 1 C py 310 -2.049332 12 H s
156 -1.985706 6 C px 41 1.940114 2 C py
126 1.937336 5 C s 221 -1.823958 8 C s
Vector 256 Occ=0.000000D+00 E= 3.444840D+00
MO Center= 2.2D-01, 4.9D-01, -4.6D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.139256 5 C s 155 -6.477142 6 C s
68 5.283817 3 C s 221 -4.455040 8 C s
97 -3.917470 4 C s 279 -3.107621 10 O s
156 -2.847648 6 C px 10 2.743829 1 C s
12 -2.680264 1 C py 128 2.475229 5 C py
Vector 257 Occ=0.000000D+00 E= 3.448183D+00
MO Center= -1.6D-01, 6.0D-01, -4.7D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.154840 2 C s 10 -6.289801 1 C s
68 -5.099059 3 C s 155 4.847419 6 C s
12 3.390436 1 C py 41 -2.886679 2 C py
35 -2.445136 2 C s 126 -2.371661 5 C s
156 2.365965 6 C px 300 -2.092121 11 H s
Vector 258 Occ=0.000000D+00 E= 3.466493D+00
MO Center= 6.0D-01, 6.2D-01, -2.7D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 4.867537 3 C py 97 4.809783 4 C s
39 -3.537542 2 C s 126 -3.432619 5 C s
155 2.628353 6 C s 72 -2.444934 3 C s
279 2.357017 10 O s 130 2.250427 5 C s
223 -1.668577 8 C py 99 1.611262 4 C py
Vector 259 Occ=0.000000D+00 E= 3.474872D+00
MO Center= -7.3D-02, 5.3D-01, -3.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.180964 1 C s 279 4.330028 10 O s
130 -4.250413 5 C s 250 -3.915668 9 O s
132 -3.549836 5 C py 68 3.330595 3 C s
12 -3.162242 1 C py 54 -2.971021 2 C dxy
74 -2.878610 3 C py 16 -2.795955 1 C py
Vector 260 Occ=0.000000D+00 E= 3.506290D+00
MO Center= -2.4D-01, 6.3D-01, -4.5D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.431695 3 C s 155 -4.325120 6 C s
10 3.802952 1 C s 221 -3.202062 8 C s
130 -3.118773 5 C s 14 -3.097156 1 C s
126 2.729588 5 C s 68 2.674193 3 C s
279 2.086652 10 O s 41 2.005353 2 C py
Vector 261 Occ=0.000000D+00 E= 3.529211D+00
MO Center= -1.0D-01, 4.9D-01, -5.5D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.411617 5 C s 155 -5.979713 6 C s
221 -5.135249 8 C s 68 4.680733 3 C s
97 -3.990531 4 C s 128 3.822271 5 C py
156 -3.044898 6 C px 300 2.346718 11 H s
130 2.294140 5 C s 10 2.112706 1 C s
Vector 262 Occ=0.000000D+00 E= 3.537231D+00
MO Center= -6.7D-01, 9.5D-01, -3.3D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.605884 3 C s 130 -2.993189 5 C s
40 1.942802 2 C px 45 1.715339 2 C py
126 -1.655514 5 C s 70 -1.594075 3 C py
10 1.493810 1 C s 128 -1.489931 5 C py
54 -1.354123 2 C dxy 225 -1.354632 8 C s
Vector 263 Occ=0.000000D+00 E= 3.556987D+00
MO Center= -5.0D-01, 6.7D-01, -5.6D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.912494 4 C s 10 -2.366913 1 C s
68 -2.329085 3 C s 72 -2.025393 3 C s
155 1.925099 6 C s 69 1.859141 3 C px
126 -1.828788 5 C s 39 1.618728 2 C s
40 -1.316183 2 C px 45 -1.271778 2 C py
Vector 264 Occ=0.000000D+00 E= 3.568028D+00
MO Center= -2.0D-01, 4.1D-01, -1.9D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 3.920937 10 O s 39 3.689037 2 C s
69 3.654105 3 C px 250 -3.305313 9 O s
10 -2.640702 1 C s 97 2.495443 4 C s
223 -2.082730 8 C py 224 -1.878524 8 C pz
72 -1.598722 3 C s 222 1.599565 8 C px
Vector 265 Occ=0.000000D+00 E= 3.577758D+00
MO Center= -4.4D-01, 4.4D-01, -1.9D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.734314 4 C s 68 -3.969847 3 C s
330 3.061098 14 H s 126 -2.828903 5 C s
39 2.730837 2 C s 99 2.673860 4 C py
69 2.526573 3 C px 169 -2.101755 6 C dxx
221 -2.040540 8 C s 112 1.923661 4 C dxy
Vector 266 Occ=0.000000D+00 E= 3.608025D+00
MO Center= -3.8D-02, 5.1D-01, -1.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.162450 2 C s 97 8.835168 4 C s
68 -8.748321 3 C s 10 -8.609000 1 C s
69 8.009916 3 C px 126 -7.790119 5 C s
155 6.367681 6 C s 41 -4.288190 2 C py
99 4.157657 4 C py 300 -4.078019 11 H s
Vector 267 Occ=0.000000D+00 E= 3.616057D+00
MO Center= -7.8D-02, 3.1D-01, -5.4D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.579322 2 C s 126 -4.392104 5 C s
155 4.317487 6 C s 10 -4.149552 1 C s
68 -3.652000 3 C s 97 3.544020 4 C s
279 -2.774578 10 O s 69 2.335185 3 C px
300 -2.115475 11 H s 250 1.996163 9 O s
Vector 268 Occ=0.000000D+00 E= 3.658794D+00
MO Center= 8.3D-01, 7.6D-01, -3.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.594809 2 C s 68 -5.214570 3 C s
72 -3.309550 3 C s 126 -3.116863 5 C s
97 3.078894 4 C s 221 -2.944230 8 C s
10 -2.570555 1 C s 250 2.358963 9 O s
225 2.107350 8 C s 41 -1.990255 2 C py
Vector 269 Occ=0.000000D+00 E= 3.694985D+00
MO Center= -4.7D-02, 5.0D-01, -9.2D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -2.607478 8 C s 155 2.592464 6 C s
126 -2.154795 5 C s 84 1.890144 3 C dxz
10 -1.584174 1 C s 69 1.571352 3 C px
97 1.404184 4 C s 225 1.374719 8 C s
35 -1.356979 2 C s 53 -1.357373 2 C dxx
Vector 270 Occ=0.000000D+00 E= 3.702338D+00
MO Center= -8.7D-02, 4.2D-01, 7.3D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.223766 6 C s 10 -4.424580 1 C s
69 4.412750 3 C px 221 -3.344466 8 C s
39 3.237002 2 C s 126 -3.188768 5 C s
111 -2.850313 4 C dxx 93 -2.669362 4 C s
320 2.644351 13 H s 72 2.487528 3 C s
Vector 271 Occ=0.000000D+00 E= 3.731506D+00
MO Center= -3.2D-02, 8.2D-01, 1.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 4.836353 8 C s 159 -4.353582 6 C s
130 -4.039900 5 C s 43 3.326443 2 C s
15 -3.073282 1 C px 161 -3.031483 6 C py
16 -2.638690 1 C py 11 2.492373 1 C px
64 -2.060075 3 C s 44 -2.040634 2 C px
Vector 272 Occ=0.000000D+00 E= 3.738038D+00
MO Center= -5.9D-01, 6.6D-01, -3.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.917220 2 C s 155 8.828354 6 C s
68 -7.582150 3 C s 126 -7.379964 5 C s
10 -6.955698 1 C s 97 6.394293 4 C s
69 5.857836 3 C px 41 -5.679687 2 C py
14 -4.461163 1 C s 156 3.824393 6 C px
Vector 273 Occ=0.000000D+00 E= 3.745987D+00
MO Center= 2.2D-01, 6.4D-01, -2.2D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 2.857164 11 H s 310 -2.743863 12 H s
97 -2.631162 4 C s 70 -2.503163 3 C py
69 -2.470349 3 C px 130 2.467873 5 C s
35 2.054720 2 C s 56 1.921739 2 C dyy
24 -1.835702 1 C dxx 6 -1.763268 1 C s
Vector 274 Occ=0.000000D+00 E= 3.763316D+00
MO Center= 4.1D-01, 5.2D-01, -6.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.372350 1 C s 44 3.240401 2 C px
221 -3.043936 8 C s 72 -2.839426 3 C s
126 -2.757448 5 C s 225 -2.739259 8 C s
56 -2.667808 2 C dyy 310 2.522810 12 H s
35 -2.487508 2 C s 159 2.499707 6 C s
Vector 275 Occ=0.000000D+00 E= 3.806607D+00
MO Center= 1.6D+00, 1.7D+00, 6.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.219353 2 C s 126 -1.924114 5 C s
155 1.864862 6 C s 130 -1.813069 5 C s
250 -1.792917 9 O s 98 -1.610642 4 C px
225 -1.551283 8 C s 70 -1.491697 3 C py
221 -1.469111 8 C s 14 1.349568 1 C s
Vector 276 Occ=0.000000D+00 E= 3.870661D+00
MO Center= 8.8D-01, 7.2D-01, 9.5D-04, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -10.010678 5 C s 97 9.742752 4 C s
155 8.171764 6 C s 10 -7.479754 1 C s
68 -7.502074 3 C s 39 6.524650 2 C s
25 5.979805 1 C dxy 54 4.193461 2 C dxy
300 4.143487 11 H s 310 -4.005115 12 H s
Vector 277 Occ=0.000000D+00 E= 3.927304D+00
MO Center= -4.1D-01, 6.9D-01, -4.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.198036 5 C s 68 13.913801 3 C s
97 -12.899752 4 C s 155 -10.857324 6 C s
39 -10.743660 2 C s 10 9.040267 1 C s
25 -8.580548 1 C dxy 54 -6.448574 2 C dxy
156 -4.856973 6 C px 112 4.447974 4 C dxy
Vector 278 Occ=0.000000D+00 E= 3.939640D+00
MO Center= -1.7D+00, 1.4D+00, 1.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.937823 3 C s 126 3.756768 5 C s
39 -3.193478 2 C s 97 -2.893954 4 C s
155 -2.802963 6 C s 10 2.510523 1 C s
25 -2.295202 1 C dxy 112 1.607075 4 C dxy
156 -1.293018 6 C px 141 1.258991 5 C dxy
Vector 279 Occ=0.000000D+00 E= 3.951965D+00
MO Center= -1.6D-01, 6.8D-01, -4.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 2.935563 6 C dxy 159 -2.811099 6 C s
225 2.818543 8 C s 83 2.665048 3 C dxy
70 -2.642643 3 C py 54 -2.251311 2 C dxy
40 2.208385 2 C px 43 2.169592 2 C s
44 -1.956518 2 C px 53 -1.900851 2 C dxx
Vector 280 Occ=0.000000D+00 E= 3.978399D+00
MO Center= -9.3D-01, 4.0D-01, 3.0D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 -0.732600 6 C dxz 335 0.710527 14 H pz
69 0.673088 3 C px 165 0.670439 6 C dxz
338 -0.663155 14 H pz 325 -0.627513 13 H pz
225 -0.598960 8 C s 159 0.595239 6 C s
328 0.594624 13 H pz 41 -0.581286 2 C py
Vector 281 Occ=0.000000D+00 E= 3.985519D+00
MO Center= 3.5D-01, -1.2D-01, -1.7D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -1.135894 3 C s 25 1.057402 1 C dxy
325 0.898132 13 H pz 40 0.891478 2 C px
155 0.877149 6 C s 41 -0.859513 2 C py
328 -0.807720 13 H pz 115 -0.751918 4 C dyz
141 -0.714975 5 C dxy 70 -0.695886 3 C py
Vector 282 Occ=0.000000D+00 E= 4.000441D+00
MO Center= -1.0D+00, 1.8D+00, -6.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.934384 5 C s 155 -1.887785 6 C s
68 1.754151 3 C s 39 -1.714621 2 C s
25 -1.460324 1 C dxy 97 -1.451901 4 C s
41 1.271052 2 C py 69 -1.175690 3 C px
300 -0.934208 11 H s 12 -0.827263 1 C py
Vector 283 Occ=0.000000D+00 E= 4.036155D+00
MO Center= 9.6D-03, 7.3D-01, -3.3D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.414412 3 C s 39 -5.785719 2 C s
97 -5.427836 4 C s 72 -4.268164 3 C s
225 2.890571 8 C s 10 2.807515 1 C s
130 2.751179 5 C s 126 2.539843 5 C s
54 2.454939 2 C dxy 35 2.127275 2 C s
Vector 284 Occ=0.000000D+00 E= 4.081323D+00
MO Center= -5.1D-01, 4.7D-01, 7.5D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.060928 1 C s 97 -9.962479 4 C s
68 9.741077 3 C s 155 -9.123512 6 C s
126 7.223727 5 C s 39 -6.811121 2 C s
300 4.640587 11 H s 6 -4.433212 1 C s
27 -4.070340 1 C dyy 25 3.047035 1 C dxy
Vector 285 Occ=0.000000D+00 E= 4.084780D+00
MO Center= -8.1D-01, 1.4D+00, -8.8D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.180270 6 C s 126 -6.312954 5 C s
10 -5.169878 1 C s 330 4.660289 14 H s
169 -4.219454 6 C dxx 97 4.119169 4 C s
310 -3.651574 12 H s 151 -3.441228 6 C s
68 -3.167220 3 C s 156 3.085690 6 C px
Vector 286 Occ=0.000000D+00 E= 4.099323D+00
MO Center= -1.3D-01, 3.7D-01, 2.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.618786 2 C s 97 -4.892567 4 C s
169 -4.328771 6 C dxx 155 4.205049 6 C s
330 4.152513 14 H s 112 -3.513418 4 C dxy
320 -3.469792 13 H s 56 -3.359743 2 C dyy
10 -3.306355 1 C s 151 -3.280612 6 C s
Vector 287 Occ=0.000000D+00 E= 4.126195D+00
MO Center= 8.2D-02, 7.9D-01, 8.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.091669 1 C s 39 -7.838209 2 C s
126 7.134265 5 C s 155 -7.062202 6 C s
72 5.101185 3 C s 14 -3.785694 1 C s
35 3.428488 2 C s 112 3.208251 4 C dxy
97 -2.947120 4 C s 6 -2.892221 1 C s
Vector 288 Occ=0.000000D+00 E= 4.132217D+00
MO Center= 6.1D-01, 1.3D+00, 4.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.440221 2 C s 68 -3.231605 3 C s
10 -3.192683 1 C s 320 -2.863318 13 H s
93 2.320946 4 C s 114 2.322275 4 C dyy
41 -2.126958 2 C py 111 1.770873 4 C dxx
172 1.690645 6 C dyy 157 1.634681 6 C py
Vector 289 Occ=0.000000D+00 E= 4.160815D+00
MO Center= 3.0D-01, 7.9D-01, 1.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 4.982622 3 C dxx 320 3.832139 13 H s
93 -3.437421 4 C s 114 -3.268345 4 C dyy
56 -3.124273 2 C dyy 111 -2.972746 4 C dxx
310 2.788910 12 H s 35 -2.492098 2 C s
97 2.406465 4 C s 112 2.381334 4 C dxy
Vector 290 Occ=0.000000D+00 E= 4.178950D+00
MO Center= -3.2D-01, 2.3D-01, 4.2D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.960326 2 C s 70 -4.155813 3 C py
169 -3.836761 6 C dxx 126 -3.644516 5 C s
98 -3.554769 4 C px 330 3.132399 14 H s
143 3.029065 5 C dyy 151 -2.594316 6 C s
99 -2.580320 4 C py 93 -2.439873 4 C s
Vector 291 Occ=0.000000D+00 E= 4.224443D+00
MO Center= 1.8D+00, 1.7D+00, 6.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.098121 3 C s 130 -3.683738 5 C s
10 2.882456 1 C s 155 -2.568179 6 C s
126 2.193972 5 C s 222 2.082705 8 C px
225 -2.054746 8 C s 102 -2.043143 4 C px
341 1.873047 15 H s 83 -1.720129 3 C dxy
Vector 292 Occ=0.000000D+00 E= 4.273571D+00
MO Center= -1.6D+00, 7.2D-01, 1.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 -3.880325 1 C s 6 3.601227 1 C s
157 3.548537 6 C py 300 -3.500788 11 H s
169 -3.294113 6 C dxx 24 3.276228 1 C dxx
310 3.178017 12 H s 330 3.111709 14 H s
27 3.016707 1 C dyy 151 -3.000737 6 C s
Vector 293 Occ=0.000000D+00 E= 4.312702D+00
MO Center= -4.1D-01, 1.8D+00, -7.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 6.553446 2 C px 11 5.991167 1 C px
70 -5.120489 3 C py 10 4.900948 1 C s
157 4.712638 6 C py 126 3.386830 5 C s
68 -3.259307 3 C s 159 -3.200152 6 C s
39 -3.169497 2 C s 73 -2.518965 3 C px
Vector 294 Occ=0.000000D+00 E= 4.334544D+00
MO Center= -7.4D-01, 5.8D-01, -1.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -6.990197 2 C s 10 6.593347 1 C s
25 -6.168665 1 C dxy 130 6.122074 5 C s
54 -5.595399 2 C dxy 310 4.856065 12 H s
68 4.617456 3 C s 14 -4.551157 1 C s
300 -3.597276 11 H s 320 -3.234266 13 H s
Vector 295 Occ=0.000000D+00 E= 4.391399D+00
MO Center= -2.5D-01, -8.1D-02, -2.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 6.552680 3 C py 40 -5.188968 2 C px
127 5.186261 5 C px 98 5.117077 4 C px
157 -4.421172 6 C py 68 -4.220829 3 C s
99 3.962042 4 C py 126 3.677700 5 C s
11 -3.483889 1 C px 141 2.764989 5 C dxy
Vector 296 Occ=0.000000D+00 E= 4.480259D+00
MO Center= -3.4D-01, 2.6D-01, -2.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.853554 1 C s 85 4.797085 3 C dyy
112 -4.533508 4 C dxy 172 -4.276306 6 C dyy
35 -4.208595 2 C s 300 -4.179876 11 H s
53 -4.126942 2 C dxx 64 3.982329 3 C s
24 3.863621 1 C dxx 141 -3.836573 5 C dxy
Vector 297 Occ=0.000000D+00 E= 4.524389D+00
MO Center= -2.2D-02, 4.3D-01, -3.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.285019 3 C s 97 -7.281238 4 C s
112 5.990593 4 C dxy 39 -5.892306 2 C s
330 -5.917675 14 H s 72 -4.908030 3 C s
169 4.899079 6 C dxx 300 4.502326 11 H s
320 4.322865 13 H s 14 4.013369 1 C s
Vector 298 Occ=0.000000D+00 E= 4.600905D+00
MO Center= -1.8D+00, -1.9D+00, 1.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 11.743488 7 Cl s 196 -8.569308 7 Cl s
155 6.649132 6 C s 179 6.311197 7 Cl s
97 5.861478 4 C s 126 -5.855251 5 C s
206 -4.498549 7 Cl dxx 209 -4.479198 7 Cl dyy
68 -4.454823 3 C s 211 -4.418681 7 Cl dzz
Vector 299 Occ=0.000000D+00 E= 4.674871D+00
MO Center= -9.5D-01, 1.2D+00, -4.5D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.861790 2 C s 320 2.544830 13 H s
72 -2.188468 3 C s 10 2.028091 1 C s
155 2.014292 6 C s 300 -1.973831 11 H s
97 -1.885392 4 C s 112 1.796907 4 C dxy
68 -1.667208 3 C s 301 -1.604214 11 H s
Vector 300 Occ=0.000000D+00 E= 4.806734D+00
MO Center= -5.7D-01, 3.5D-01, -1.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 3.212483 7 Cl s 72 2.876139 3 C s
68 2.554398 3 C s 310 -2.561664 12 H s
330 2.540598 14 H s 155 -2.509856 6 C s
169 -2.126994 6 C dxx 130 -2.067513 5 C s
112 1.975421 4 C dxy 56 1.825727 2 C dyy
Vector 301 Occ=0.000000D+00 E= 4.931001D+00
MO Center= -4.8D-01, 6.0D-01, -4.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.577776 4 C dxy 97 -2.358577 4 C s
225 -2.304250 8 C s 320 2.155010 13 H s
25 -2.103670 1 C dxy 155 -2.046691 6 C s
180 1.914115 7 Cl s 73 1.846337 3 C px
39 -1.785397 2 C s 10 1.770041 1 C s
Vector 302 Occ=0.000000D+00 E= 5.024615D+00
MO Center= 2.7D+00, 1.6D+00, 5.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.453966 3 C s 14 -4.907561 1 C s
44 -3.666907 2 C px 130 -2.805794 5 C s
15 -2.177124 1 C px 159 -1.911835 6 C s
103 -1.869381 4 C py 225 1.840159 8 C s
102 -1.764203 4 C px 131 -1.485948 5 C px
Vector 303 Occ=0.000000D+00 E= 5.067895D+00
MO Center= 1.9D-01, -1.7D-02, -2.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.428326 5 C s 102 1.940072 4 C px
10 -1.735348 1 C s 39 1.473972 2 C s
160 1.428576 6 C px 123 -1.365391 5 C px
151 -1.353558 6 C s 152 -1.315177 6 C px
44 1.274454 2 C px 72 -1.271523 3 C s
Vector 304 Occ=0.000000D+00 E= 5.085811D+00
MO Center= 6.3D-01, 5.8D-01, -3.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.439431 3 C s 130 -3.955896 5 C s
14 -2.359083 1 C s 102 -1.932211 4 C px
45 1.845799 2 C py 131 -1.615869 5 C px
225 -1.509301 8 C s 160 1.445898 6 C px
196 -1.254163 7 Cl s 221 -1.253146 8 C s
Vector 305 Occ=0.000000D+00 E= 5.097554D+00
MO Center= 9.7D-01, 4.3D-02, -2.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.706398 3 C s 83 -2.122036 3 C dxy
14 -1.708905 1 C s 103 -1.613362 4 C py
70 1.602844 3 C py 35 -1.563021 2 C s
66 1.418095 3 C py 95 1.386086 4 C py
37 1.293810 2 C py 141 -1.195518 5 C dxy
Vector 306 Occ=0.000000D+00 E= 5.169660D+00
MO Center= -1.3D+00, 1.5D+00, -6.0D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 4.587100 1 C dxy 169 3.877505 6 C dxx
54 3.813580 2 C dxy 300 3.604146 11 H s
27 -3.332973 1 C dyy 330 -2.988709 14 H s
6 -2.919283 1 C s 56 2.832021 2 C dyy
310 -2.843829 12 H s 97 2.704003 4 C s
Vector 307 Occ=0.000000D+00 E= 5.268097D+00
MO Center= 1.0D+00, 2.4D-01, -3.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 1.874153 8 C px 153 -1.838091 6 C py
170 -1.808584 6 C dxy 123 1.750718 5 C px
54 1.713378 2 C dxy 66 1.666408 3 C py
68 1.649966 3 C s 130 1.631185 5 C s
94 1.610641 4 C px 36 -1.559108 2 C px
Vector 308 Occ=0.000000D+00 E= 5.285690D+00
MO Center= 1.0D+00, 3.5D-01, -3.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 3.576861 3 C dxy 66 -2.148634 3 C py
56 2.087700 2 C dyy 36 1.918057 2 C px
170 1.913258 6 C dxy 153 1.729965 6 C py
68 1.713190 3 C s 7 1.696123 1 C px
222 1.617358 8 C px 27 -1.596766 1 C dyy
Vector 309 Occ=0.000000D+00 E= 5.583039D+00
MO Center= 2.6D+00, 1.5D+00, 4.3D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.751289 3 C s 221 -1.758298 8 C s
276 1.755320 10 O px 217 1.422201 8 C s
250 -1.156676 9 O s 272 -1.146605 10 O px
238 1.128091 8 C dyy 130 -1.101735 5 C s
340 1.075966 15 H s 239 0.967814 8 C dyz
Vector 310 Occ=0.000000D+00 E= 6.020901D+00
MO Center= 2.7D+00, 1.2D+00, 2.5D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 -1.538472 8 C px 39 1.473853 2 C s
221 1.420776 8 C s 68 -1.373818 3 C s
340 1.285185 15 H s 72 -1.256944 3 C s
82 -1.204535 3 C dxx 112 -1.201686 4 C dxy
278 -1.206895 10 O pz 277 -1.129831 10 O py
Vector 311 Occ=0.000000D+00 E= 6.359562D+00
MO Center= 2.7D+00, 4.7D-01, -3.4D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.199484 4 C s 219 2.093636 8 C py
236 2.038606 8 C dxy 217 -1.844795 8 C s
220 1.704104 8 C pz 250 1.628838 9 O s
237 1.568253 8 C dxz 70 1.474325 3 C py
248 1.444423 9 O py 235 -1.182264 8 C dxx
Vector 312 Occ=0.000000D+00 E= 6.793187D+00
MO Center= 2.9D+00, 2.8D-01, -5.0D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.465451 3 C py 260 -1.239367 9 O dxz
39 -1.075637 2 C s 98 1.078675 4 C px
130 1.070171 5 C s 14 -0.866938 1 C s
127 0.767318 5 C px 259 0.706462 9 O dxy
126 0.643866 5 C s 266 0.639076 9 O dxz
Vector 313 Occ=0.000000D+00 E= 6.861161D+00
MO Center= 2.8D+00, 1.3D+00, 3.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
288 1.200167 10 O dxy 289 -1.157120 10 O dxz
39 -0.851163 2 C s 294 -0.802395 10 O dxy
83 0.651200 3 C dxy 236 0.621575 8 C dxy
295 0.621416 10 O dxz 70 0.568277 3 C py
130 0.555142 5 C s 14 -0.467415 1 C s
Vector 314 Occ=0.000000D+00 E= 6.874909D+00
MO Center= 2.9D+00, -3.4D-02, -7.4D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -1.198606 3 C s 14 1.105123 1 C s
259 1.090835 9 O dxy 236 1.027003 8 C dxy
262 1.030399 9 O dyz 39 0.895503 2 C s
250 0.868720 9 O s 265 -0.796121 9 O dxy
279 -0.798458 10 O s 223 0.768525 8 C py
Vector 315 Occ=0.000000D+00 E= 6.978096D+00
MO Center= 2.8D+00, 1.2D+00, 2.2D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 0.991904 8 C s 159 -0.894739 6 C s
290 -0.879913 10 O dyy 292 0.789102 10 O dzz
43 0.719569 2 C s 72 -0.664617 3 C s
83 0.654685 3 C dxy 296 0.604240 10 O dyy
69 0.598417 3 C px 40 0.573042 2 C px
Vector 316 Occ=0.000000D+00 E= 7.097799D+00
MO Center= 2.9D+00, 2.1D-01, -5.5D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.220217 3 C px 260 -0.870864 9 O dxz
85 -0.819659 3 C dyy 261 -0.749938 9 O dyy
266 0.705308 9 O dxz 263 0.701752 9 O dzz
288 -0.675329 10 O dxy 259 0.658414 9 O dxy
40 -0.618549 2 C px 72 0.617144 3 C s
Vector 317 Occ=0.000000D+00 E= 7.153191D+00
MO Center= 2.8D+00, 1.1D+00, 1.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 2.495698 10 O s 236 1.774885 8 C dxy
83 1.292695 3 C dxy 280 -1.251039 10 O px
237 1.079297 8 C dxz 340 -0.965999 15 H s
223 -0.949678 8 C py 217 -0.927777 8 C s
287 -0.886559 10 O dxx 224 -0.789040 8 C pz
Vector 318 Occ=0.000000D+00 E= 7.240855D+00
MO Center= 2.9D+00, 7.5D-01, -1.4D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.401777 9 O s 279 -3.212587 10 O s
223 1.696407 8 C py 224 1.487214 8 C pz
291 1.326986 10 O dyz 297 -1.142118 10 O dyz
262 -1.124679 9 O dyz 236 1.032772 8 C dxy
254 1.034734 9 O s 252 1.022224 9 O py
Vector 319 Occ=0.000000D+00 E= 7.304828D+00
MO Center= 2.9D+00, 5.3D-01, -3.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 3.371697 10 O s 250 2.930489 9 O s
72 -2.222126 3 C s 69 1.850508 3 C px
238 -1.842100 8 C dyy 340 -1.758413 15 H s
283 -1.724117 10 O s 239 -1.713610 8 C dyz
280 -1.630660 10 O px 251 -1.481207 9 O px
Vector 320 Occ=0.000000D+00 E= 7.379445D+00
MO Center= 2.9D+00, 9.8D-01, 3.8D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.684244 3 C s 250 -3.465332 9 O s
235 2.909250 8 C dxx 279 -2.671833 10 O s
39 -2.613682 2 C s 225 -2.448769 8 C s
217 2.293000 8 C s 97 -2.217604 4 C s
64 -1.945928 3 C s 221 -1.916560 8 C s
Vector 321 Occ=0.000000D+00 E= 7.490707D+00
MO Center= 2.9D+00, 1.4D+00, 3.5D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 -1.921378 15 H s 279 1.904411 10 O s
72 1.556310 3 C s 222 1.439165 8 C px
295 -1.309587 10 O dxz 68 1.277745 3 C s
289 1.267759 10 O dxz 294 -1.260222 10 O dxy
235 -1.252825 8 C dxx 288 1.155752 10 O dxy
Vector 322 Occ=0.000000D+00 E= 8.532104D+00
MO Center= -7.9D-01, 3.2D-01, -6.4D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.344566 5 C s 151 3.114718 6 C s
93 3.053106 4 C s 35 2.790677 2 C s
6 2.716762 1 C s 155 2.618919 6 C s
97 2.521451 4 C s 64 2.407965 3 C s
126 2.157188 5 C s 196 -2.157312 7 Cl s
Vector 323 Occ=0.000000D+00 E= 8.666904D+00
MO Center= -6.7D-01, 5.7D-01, -2.6D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -4.125120 5 C s 35 4.008070 2 C s
126 -3.336674 5 C s 6 3.052331 1 C s
39 2.919633 2 C s 10 2.407855 1 C s
93 -2.144997 4 C s 139 1.848622 5 C dzz
134 1.830973 5 C dxx 137 1.826990 5 C dyy
Vector 324 Occ=0.000000D+00 E= 8.678655D+00
MO Center= -5.1D-01, 4.5D-01, -2.3D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.175667 3 C s 151 -3.536787 6 C s
68 3.314314 3 C s 93 3.206578 4 C s
155 -3.058658 6 C s 6 -2.849964 1 C s
10 -2.069904 1 C s 97 1.932629 4 C s
81 -1.904365 3 C dzz 76 -1.883221 3 C dxx
Vector 325 Occ=0.000000D+00 E= 8.844906D+00
MO Center= 2.1D+00, 6.1D-01, -1.9D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 7.900918 8 C s 217 5.759000 8 C s
72 -4.131869 3 C s 232 -3.056407 8 C dyy
234 -3.048262 8 C dzz 229 -3.026547 8 C dxx
238 -2.839620 8 C dyy 240 -2.754322 8 C dzz
235 -2.715837 8 C dxx 225 2.022795 8 C s
Vector 326 Occ=0.000000D+00 E= 8.907460D+00
MO Center= -7.0D-01, 4.3D-01, -1.6D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.170259 5 C s 39 -5.786333 2 C s
72 -5.500169 3 C s 126 -5.173861 5 C s
225 4.798846 8 C s 155 3.749093 6 C s
122 -3.258865 5 C s 14 -3.164763 1 C s
35 -3.123835 2 C s 97 2.919783 4 C s
Vector 327 Occ=0.000000D+00 E= 8.921101D+00
MO Center= -7.4D-01, 5.6D-01, -2.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.534989 3 C s 14 -6.388997 1 C s
10 5.404119 1 C s 155 -5.251915 6 C s
97 4.848188 4 C s 68 -4.471133 3 C s
6 2.953593 1 C s 151 -2.829591 6 C s
93 2.673808 4 C s 64 -2.557886 3 C s
Vector 328 Occ=0.000000D+00 E= 9.028105D+00
MO Center= -4.0D-01, 5.9D-01, -3.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.307477 3 C s 39 -6.793661 2 C s
97 -6.584153 4 C s 10 6.373907 1 C s
126 5.947068 5 C s 155 -5.599007 6 C s
35 -2.540641 2 C s 64 2.411362 3 C s
6 2.360434 1 C s 93 -2.315616 4 C s
Vector 329 Occ=0.000000D+00 E= 1.434543D+01
MO Center= -2.0D+00, -2.3D+00, 1.7D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 5.559955 7 Cl s 179 4.863400 7 Cl s
196 -3.833889 7 Cl s 177 -3.143057 7 Cl s
200 -2.658903 7 Cl dxx 203 -2.660278 7 Cl dyy
205 -2.660760 7 Cl dzz 206 -2.174004 7 Cl dxx
209 -2.159026 7 Cl dyy 211 -2.165721 7 Cl dzz
Vector 330 Occ=0.000000D+00 E= 1.762234D+01
MO Center= 2.9D+00, 1.1D+00, 1.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.498241 10 O s 279 4.659352 10 O s
246 4.374710 9 O s 250 3.450321 9 O s
225 2.789988 8 C s 287 -2.743238 10 O dxx
290 -2.741666 10 O dyy 292 -2.740520 10 O dzz
283 -2.296853 10 O s 296 -2.217904 10 O dyy
Vector 331 Occ=0.000000D+00 E= 1.785143D+01
MO Center= 2.9D+00, 4.4D-01, -3.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.278170 9 O s 250 6.142506 9 O s
275 -4.239096 10 O s 279 -4.088422 10 O s
258 -2.756792 9 O dxx 261 -2.750347 9 O dyy
263 -2.754528 9 O dzz 264 -2.318252 9 O dxx
267 -2.312468 9 O dyy 269 -2.319550 9 O dzz
Vector 332 Occ=0.000000D+00 E= 2.586562D+01
MO Center= -2.0D+00, -2.3D+00, 1.7D-01, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 3.439352 7 Cl pz 183 3.408081 7 Cl pz
189 -2.432115 7 Cl pz 192 1.291550 7 Cl pz
195 -0.614330 7 Cl pz 199 0.285778 7 Cl pz
225 0.210023 8 C s 72 -0.193687 3 C s
184 0.188949 7 Cl px 181 0.187235 7 Cl px
Vector 333 Occ=0.000000D+00 E= 2.622469D+01
MO Center= -2.0D+00, -2.3D+00, 1.7D-01, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.139177 7 Cl px 181 3.121084 7 Cl px
187 -2.285311 7 Cl px 14 1.988945 1 C s
127 -1.901649 5 C px 97 1.626645 4 C s
72 -1.608318 3 C s 185 -1.498190 7 Cl py
182 -1.489556 7 Cl py 155 -1.407396 6 C s
Vector 334 Occ=0.000000D+00 E= 2.772138D+01
MO Center= -2.0D+00, -2.3D+00, 1.7D-01, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.045124 4 C s 155 4.869553 6 C s
126 -4.264801 5 C s 68 -3.904849 3 C s
10 -3.763674 1 C s 182 -3.271998 7 Cl py
185 -3.246255 7 Cl py 128 -2.892862 5 C py
39 2.703191 2 C s 188 2.674835 7 Cl py
Vector 335 Occ=0.000000D+00 E= 3.449411D+01
MO Center= -7.1D-01, 5.1D-01, -1.9D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.972006 4 C s 10 2.823491 1 C s
93 2.770806 4 C s 35 2.722971 2 C s
151 2.689412 6 C s 6 2.668211 1 C s
196 -2.622844 7 Cl s 126 2.553161 5 C s
155 2.368400 6 C s 122 2.339117 5 C s
Vector 336 Occ=0.000000D+00 E= 3.565818D+01
MO Center= -1.3D-01, 3.8D-01, -3.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -6.866304 8 C s 155 6.290860 6 C s
151 4.078310 6 C s 97 -3.510635 4 C s
72 -3.331803 3 C s 217 -3.310572 8 C s
147 -3.233243 6 C s 213 2.892000 8 C s
68 2.816162 3 C s 169 -2.622385 6 C dxx
Vector 337 Occ=0.000000D+00 E= 3.583053D+01
MO Center= 9.2D-02, 6.0D-01, -6.2D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.290243 2 C s 93 -4.097989 4 C s
35 3.958725 2 C s 130 -3.978042 5 C s
97 -3.709483 4 C s 14 3.195483 1 C s
31 -3.129710 2 C s 89 2.997149 4 C s
225 -2.489022 8 C s 53 -2.390281 2 C dxx
Vector 338 Occ=0.000000D+00 E= 3.591168D+01
MO Center= -9.9D-01, 1.1D+00, -3.3D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.619005 1 C s 14 -7.406605 1 C s
6 4.483031 1 C s 72 4.354937 3 C s
130 3.996715 5 C s 126 -3.694585 5 C s
2 -3.665367 1 C s 68 -3.265828 3 C s
97 3.281210 4 C s 39 -2.995061 2 C s
Vector 339 Occ=0.000000D+00 E= 3.604740D+01
MO Center= 4.3D-01, 6.1D-01, -7.6D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 5.889058 8 C s 72 -4.126726 3 C s
155 3.745746 6 C s 217 3.406975 8 C s
35 -3.236211 2 C s 213 -2.858666 8 C s
151 2.450181 6 C s 238 -2.212396 8 C dyy
39 -2.195465 2 C s 31 2.168429 2 C s
Vector 340 Occ=0.000000D+00 E= 3.614045D+01
MO Center= -1.3D-01, -2.8D-02, -1.6D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.345003 3 C s 126 6.357708 5 C s
130 -6.336330 5 C s 225 -5.620785 8 C s
68 -5.165058 3 C s 64 -4.051199 3 C s
122 4.060424 5 C s 155 -3.528427 6 C s
118 -3.120940 5 C s 60 2.982001 3 C s
Vector 341 Occ=0.000000D+00 E= 3.647609D+01
MO Center= -2.9D-01, 3.7D-01, -3.1D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.738651 3 C s 97 -5.626913 4 C s
126 4.468949 5 C s 39 -4.034357 2 C s
155 -3.517270 6 C s 10 3.486616 1 C s
64 3.282910 3 C s 93 -3.101781 4 C s
151 -3.045082 6 C s 6 2.853500 1 C s
Vector 342 Occ=0.000000D+00 E= 6.692092D+01
MO Center= 2.9D+00, 8.8D-01, -4.3D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.162603 9 O s 275 4.074245 10 O s
279 3.993409 10 O s 246 3.520031 9 O s
271 -3.243059 10 O s 225 3.101351 8 C s
242 -2.858990 9 O s 283 -2.227060 10 O s
270 2.032062 10 O s 72 -1.801677 3 C s
Vector 343 Occ=0.000000D+00 E= 6.760617D+01
MO Center= 2.9D+00, 6.6D-01, -2.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 5.770045 9 O s 279 -4.776295 10 O s
246 3.886573 9 O s 275 -3.475911 10 O s
242 -3.284360 9 O s 271 2.901285 10 O s
283 2.254660 10 O s 241 2.040704 9 O s
264 -1.951627 9 O dxx 267 -1.945513 9 O dyy
Vector 344 Occ=0.000000D+00 E= 2.211154D+02
MO Center= -2.0D+00, -2.3D+00, 1.7D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 1.979260 7 Cl s 177 -1.767316 7 Cl s
175 -1.555327 7 Cl s 180 1.244659 7 Cl s
179 1.086526 7 Cl s 196 -0.878759 7 Cl s
178 0.772238 7 Cl s 200 -0.628084 7 Cl dxx
203 -0.628291 7 Cl dyy 205 -0.628465 7 Cl dzz
center of mass
--------------
x = -0.00426095 y = -0.09940597 z = -0.00620710
moments of inertia (a.u.)
------------------
1294.075795132802 -806.309058921196 99.353251643574
-806.309058921196 2144.191000366773 7.099555026678
99.353251643574 7.099555026678 3313.236763381135
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 -1.342455 -0.580490 -0.580490 -0.181475
1 0 1 0 1.115028 0.535091 0.535091 0.044847
1 0 0 1 0.666296 0.219763 0.219763 0.226769
2 2 0 0 -56.040070 -562.497976 -562.497976 1068.955883
2 1 1 0 -1.342742 -196.879197 -196.879197 392.415652
2 1 0 1 3.475593 24.301862 24.301862 -45.128131
2 0 2 0 -43.292218 -343.360582 -343.360582 643.428946
2 0 1 1 0.824200 0.397422 0.397422 0.029356
2 0 0 2 -48.928777 -41.246575 -41.246575 33.564374
Line search:
step= 1.00 grad=-8.6D-03 hess= 5.6D-03 energy= -880.579989 mode=downhill
new step= 0.76 predicted energy= -880.580307
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 1
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.44146466 1.62721750 -0.04072831
2 C 6.0000 -0.05613690 1.73867406 -0.11116965
3 C 6.0000 0.73741308 0.58827132 -0.08163856
4 C 6.0000 0.13760898 -0.66924479 -0.00924421
5 C 6.0000 -1.24614743 -0.76673245 0.06526103
6 C 6.0000 -2.04070937 0.37600350 0.05407106
7 Cl 17.0000 -1.99349130 -2.32884883 0.17157365
8 C 6.0000 2.22665760 0.65855781 -0.16511061
9 O 8.0000 2.89171897 -0.10808864 -0.79810274
10 O 8.0000 2.82519532 1.63955563 0.54433785
11 H 1.0000 -2.05957739 2.51493556 -0.07103711
12 H 1.0000 0.39471081 2.71699824 -0.22221539
13 H 1.0000 0.75185561 -1.55897463 -0.01270254
14 H 1.0000 -3.11771417 0.28978913 0.10716025
15 H 1.0000 2.20617210 2.07700161 1.13368340
Atomic Mass
-----------
C 12.000000
Cl 34.968850
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 550.2892999449
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.1422263522 0.0331407474 0.1703892287
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
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 : 15
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 348
number of shells: 144
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
Cl 1.00 88 17.0 590
O 0.60 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 754
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 : 8.11147E-07
Largest S eigenvalue : 7.42065E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
8.11D-07 2.31D-06 5.26D-06 7.42D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 560.2
Time prior to 1st pass: 560.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250070
Stack Space remaining (MW): 62.26 62256996
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -880.5801436854 -1.43D+03 2.60D-04 1.39D-03 585.5
d= 0,ls=0.0,diis 2 -880.5803262965 -1.83D-04 3.83D-05 5.84D-05 610.4
d= 0,ls=0.0,diis 3 -880.5803261134 1.83D-07 1.80D-05 5.85D-05 635.7
d= 0,ls=0.0,diis 4 -880.5803318603 -5.75D-06 6.12D-06 9.72D-06 660.5
d= 0,ls=0.0,diis 5 -880.5803328881 -1.03D-06 2.82D-06 8.90D-07 685.3
d= 0,ls=0.0,diis 6 -880.5803329780 -8.99D-08 6.47D-07 8.61D-08 710.5
Total DFT energy = -880.580332977976
One electron energy = -2297.810603244616
Coulomb energy = 952.276237137720
Exchange-Corr. energy = -85.335266816015
Nuclear repulsion energy = 550.289299944935
Numeric. integr. density = 80.000018348719
Total iterative time = 150.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.015719D+02
MO Center= -2.0D+00, -2.3D+00, 1.7D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.653933 7 Cl s 175 0.411634 7 Cl s
Vector 2 Occ=2.000000D+00 E=-1.919195D+01
MO Center= 2.8D+00, 1.6D+00, 5.4D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.552676 10 O s 271 0.463343 10 O s
279 0.034208 10 O s
Vector 3 Occ=2.000000D+00 E=-1.912851D+01
MO Center= 2.9D+00, -1.1D-01, -8.0D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.552657 9 O s 242 0.463373 9 O s
250 0.039153 9 O s
Vector 4 Occ=2.000000D+00 E=-1.032457D+01
MO Center= 2.2D+00, 6.6D-01, -1.7D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.565278 8 C s 213 0.453001 8 C s
221 0.065662 8 C s 217 0.032686 8 C s
Vector 5 Occ=2.000000D+00 E=-1.026520D+01
MO Center= -1.2D+00, -7.7D-01, 6.5D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565246 5 C s 118 0.452804 5 C s
126 0.049398 5 C s 130 -0.042764 5 C s
122 0.036104 5 C s 72 0.030917 3 C s
Vector 6 Occ=2.000000D+00 E=-1.022653D+01
MO Center= 7.4D-01, 5.9D-01, -8.2D-02, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564757 3 C s 60 0.452244 3 C s
68 0.051575 3 C s 72 -0.049844 3 C s
64 0.036179 3 C s 14 0.026279 1 C s
Vector 7 Occ=2.000000D+00 E=-1.021712D+01
MO Center= -9.9D-02, 1.7D+00, -1.1D-01, r^2= 9.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.556205 2 C s 31 0.445556 2 C s
1 0.095936 1 C s 2 0.076943 1 C s
39 0.045405 2 C s 35 0.038618 2 C s
130 -0.030742 5 C s
Vector 8 Occ=2.000000D+00 E=-1.021615D+01
MO Center= -2.0D+00, 5.1D-01, 4.3D-02, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.533226 6 C s 147 0.427214 6 C s
1 0.178658 1 C s 2 0.143211 1 C s
30 -0.052939 2 C s 155 0.052653 6 C s
31 -0.042278 2 C s 72 -0.034437 3 C s
151 0.033544 6 C s
Vector 9 Occ=2.000000D+00 E=-1.021582D+01
MO Center= 1.4D-01, -6.7D-01, -9.2D-03, r^2= 3.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564589 4 C s 89 0.452275 4 C s
97 0.044499 4 C s 93 0.038307 4 C s
14 -0.030120 1 C s
Vector 10 Occ=2.000000D+00 E=-1.021521D+01
MO Center= -1.5D+00, 1.5D+00, -3.2D-02, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.527531 1 C s 2 0.422638 1 C s
146 -0.184852 6 C s 147 -0.148037 6 C s
30 -0.083347 2 C s 31 -0.066721 2 C s
10 0.050301 1 C s 14 -0.038864 1 C s
72 0.036560 3 C s 6 0.033407 1 C s
Vector 11 Occ=2.000000D+00 E=-9.486595D+00
MO Center= -2.0D+00, -2.3D+00, 1.7D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.612122 7 Cl s 177 0.500724 7 Cl s
176 -0.327274 7 Cl s 175 -0.121771 7 Cl s
Vector 12 Occ=2.000000D+00 E=-7.251025D+00
MO Center= -2.0D+00, -2.3D+00, 1.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 1.109809 7 Cl py 181 0.533078 7 Cl px
185 0.300127 7 Cl py 184 0.144161 7 Cl px
183 -0.075003 7 Cl pz 188 0.047541 7 Cl py
Vector 13 Occ=2.000000D+00 E=-7.241415D+00
MO Center= -2.0D+00, -2.3D+00, 1.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.230959 7 Cl pz 186 0.332752 7 Cl pz
181 0.069892 7 Cl px 189 0.052052 7 Cl pz
182 0.049619 7 Cl py
Vector 14 Occ=2.000000D+00 E=-7.240966D+00
MO Center= -2.0D+00, -2.3D+00, 1.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 1.110593 7 Cl px 182 -0.536255 7 Cl py
184 0.300219 7 Cl px 185 -0.144962 7 Cl py
187 0.046868 7 Cl px 183 -0.041442 7 Cl pz
Vector 15 Occ=2.000000D+00 E=-1.125644D+00
MO Center= 2.6D+00, 1.1D+00, 1.5D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 0.417529 10 O s 279 0.257426 10 O s
246 0.248223 9 O s 217 0.219383 8 C s
250 0.140618 9 O s 271 -0.140229 10 O s
221 0.101984 8 C s 213 -0.096831 8 C s
270 -0.090977 10 O s 242 -0.084452 9 O s
Vector 16 Occ=2.000000D+00 E=-1.043188D+00
MO Center= 2.7D+00, 6.0D-01, -2.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 0.413284 9 O s 275 -0.315816 10 O s
250 0.282801 9 O s 279 -0.195834 10 O s
242 -0.141826 9 O s 271 0.105723 10 O s
217 0.104764 8 C s 219 -0.101966 8 C py
241 -0.092112 9 O s 215 -0.085993 8 C py
Vector 17 Occ=2.000000D+00 E=-9.211127D-01
MO Center= -1.1D+00, -6.0D-01, 5.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.354596 7 Cl s 122 0.270094 5 C s
178 -0.201653 7 Cl s 93 0.191697 4 C s
151 0.184490 6 C s 180 0.137712 7 Cl s
35 0.133910 2 C s 64 0.129580 3 C s
6 0.124486 1 C s 126 0.111273 5 C s
Vector 18 Occ=2.000000D+00 E=-8.685425D-01
MO Center= -9.4D-01, -4.0D-01, 3.6D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.457251 7 Cl s 178 -0.258169 7 Cl s
64 -0.215091 3 C s 35 -0.210041 2 C s
180 0.191460 7 Cl s 6 -0.173637 1 C s
177 -0.142945 7 Cl s 196 0.133121 7 Cl s
93 -0.086127 4 C s 97 -0.085910 4 C s
Vector 19 Occ=2.000000D+00 E=-7.978813D-01
MO Center= -5.6D-01, 5.5D-01, -2.2D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.265465 6 C s 6 0.253997 1 C s
64 -0.254901 3 C s 93 -0.206240 4 C s
155 0.103706 6 C s 147 -0.099364 6 C s
60 0.095249 3 C s 217 -0.093477 8 C s
2 -0.092956 1 C s 68 -0.092560 3 C s
Vector 20 Occ=2.000000D+00 E=-7.662838D-01
MO Center= -7.3D-01, 2.9D-02, 5.2D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.333579 7 Cl s 35 0.270055 2 C s
122 -0.231829 5 C s 93 -0.215959 4 C s
178 -0.185556 7 Cl s 180 0.152941 7 Cl s
6 0.119507 1 C s 151 -0.119023 6 C s
196 0.109584 7 Cl s 97 -0.107977 4 C s
Vector 21 Occ=2.000000D+00 E=-6.789095D-01
MO Center= 3.3D-01, 6.2D-01, 4.7D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.250838 8 C s 151 0.227426 6 C s
93 -0.170544 4 C s 64 0.144029 3 C s
246 -0.128345 9 O s 35 -0.123641 2 C s
250 -0.115571 9 O s 123 -0.108374 5 C px
65 0.107543 3 C px 275 -0.098300 10 O s
Vector 22 Occ=2.000000D+00 E=-6.393123D-01
MO Center= -5.3D-01, 6.3D-01, 5.0D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.239781 1 C s 122 -0.193794 5 C s
35 -0.182254 2 C s 93 0.170727 4 C s
153 0.138720 6 C py 179 0.129059 7 Cl s
66 -0.120739 3 C py 300 0.104532 11 H s
10 0.100389 1 C s 149 0.098208 6 C py
Vector 23 Occ=2.000000D+00 E=-6.349618D-01
MO Center= 1.7D+00, 1.1D+00, 3.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.198527 10 O py 278 0.196873 10 O pz
340 0.147442 15 H s 122 -0.135496 5 C s
273 0.135459 10 O py 274 0.134674 10 O pz
281 0.126548 10 O py 217 -0.125400 8 C s
339 0.125578 15 H s 282 0.124525 10 O pz
Vector 24 Occ=2.000000D+00 E=-5.732606D-01
MO Center= 1.4D-02, 4.6D-01, -9.7D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.161521 3 C px 179 -0.157507 7 Cl s
122 0.140401 5 C s 37 0.137949 2 C py
217 0.129028 8 C s 95 -0.126593 4 C py
180 -0.115440 7 Cl s 61 0.111521 3 C px
310 0.112052 12 H s 64 -0.111126 3 C s
Vector 25 Occ=2.000000D+00 E=-5.265997D-01
MO Center= -5.2D-01, 4.8D-01, 2.1D-04, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.174829 6 C px 330 -0.150618 14 H s
217 0.135646 8 C s 6 0.125985 1 C s
148 0.124858 6 C px 329 -0.122123 14 H s
122 0.119349 5 C s 93 -0.110114 4 C s
151 -0.109231 6 C s 94 -0.106124 4 C px
Vector 26 Occ=2.000000D+00 E=-5.111078D-01
MO Center= -3.0D-01, 4.6D-01, -4.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.168116 6 C py 66 0.163722 3 C py
123 0.160710 5 C px 36 0.149538 2 C px
7 -0.140279 1 C px 94 -0.135901 4 C px
62 0.115662 3 C py 149 0.116175 6 C py
119 0.113241 5 C px 32 0.104965 2 C px
Vector 27 Occ=2.000000D+00 E=-4.782709D-01
MO Center= -7.8D-01, 2.0D-01, 2.5D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.208389 7 Cl py 64 0.150643 3 C s
182 -0.146621 7 Cl py 8 0.141384 1 C py
124 -0.118104 5 C py 151 -0.118567 6 C s
180 -0.116345 7 Cl s 300 0.111703 11 H s
95 0.110686 4 C py 188 0.110175 7 Cl py
Vector 28 Occ=2.000000D+00 E=-4.741807D-01
MO Center= 2.3D+00, 5.3D-01, -2.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.213254 8 C pz 250 0.188206 9 O s
248 -0.180997 9 O py 246 0.167675 9 O s
277 -0.156292 10 O py 247 0.147409 9 O px
216 0.145936 8 C pz 281 -0.135780 10 O py
252 -0.132611 9 O py 244 -0.127384 9 O py
Vector 29 Occ=2.000000D+00 E=-4.621967D-01
MO Center= -1.2D-01, 1.2D-01, -9.6D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.170534 7 Cl py 124 -0.148843 5 C py
37 -0.124708 2 C py 8 -0.120243 1 C py
190 0.120749 7 Cl px 95 -0.117309 4 C py
182 -0.116713 7 Cl py 250 -0.117242 9 O s
300 -0.117203 11 H s 180 -0.106804 7 Cl s
Vector 30 Occ=2.000000D+00 E=-4.576363D-01
MO Center= 1.5D+00, 3.1D-01, -2.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -0.194400 9 O pz 14 0.183731 1 C s
250 0.163371 9 O s 219 0.155112 8 C py
278 -0.143266 10 O pz 253 -0.142004 9 O pz
245 -0.136246 9 O pz 225 -0.132899 8 C s
246 0.129414 9 O s 282 -0.117115 10 O pz
Vector 31 Occ=2.000000D+00 E=-4.235501D-01
MO Center= -1.1D-01, 1.9D-01, 4.7D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.176073 7 Cl pz 125 0.163383 5 C pz
276 -0.124325 10 O px 154 0.123670 6 C pz
96 0.112904 4 C pz 183 -0.110413 7 Cl pz
248 0.108303 9 O py 121 0.103622 5 C pz
129 0.103890 5 C pz 280 -0.098986 10 O px
Vector 32 Occ=2.000000D+00 E=-4.199289D-01
MO Center= -2.3D-02, 6.5D-01, 1.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 0.212741 10 O px 280 0.165267 10 O px
72 -0.151563 3 C s 152 0.148000 6 C px
272 0.147494 10 O px 279 0.143341 10 O s
130 0.135353 5 C s 192 0.127922 7 Cl pz
125 0.118188 5 C pz 36 0.111975 2 C px
Vector 33 Occ=2.000000D+00 E=-3.960634D-01
MO Center= 4.2D-01, 4.4D-01, 2.6D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 0.170297 10 O px 218 -0.147732 8 C px
248 -0.137443 9 O py 280 0.135994 10 O px
94 -0.131598 4 C px 123 0.129595 5 C px
7 0.125041 1 C px 152 -0.125170 6 C px
279 0.125059 10 O s 272 0.119035 10 O px
Vector 34 Occ=2.000000D+00 E=-3.927104D-01
MO Center= -4.1D-01, 4.1D-01, 1.3D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.179755 3 C py 95 -0.165305 4 C py
191 -0.160038 7 Cl py 37 -0.149887 2 C py
153 -0.143010 6 C py 8 0.139897 1 C py
62 0.126473 3 C py 225 0.127060 8 C s
310 -0.120388 12 H s 159 -0.117999 6 C s
Vector 35 Occ=2.000000D+00 E=-3.609484D-01
MO Center= -8.8D-01, -5.3D-01, 8.8D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.395049 7 Cl pz 183 -0.244681 7 Cl pz
195 0.239705 7 Cl pz 72 0.212842 3 C s
189 0.183470 7 Cl pz 38 -0.158356 2 C pz
67 -0.130248 3 C pz 9 -0.121748 1 C pz
42 -0.119455 2 C pz 14 -0.103695 1 C s
Vector 36 Occ=2.000000D+00 E=-3.411641D-01
MO Center= 2.5D+00, 7.4D-01, -9.7D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.810439 3 C s 14 -0.469325 1 C s
130 -0.374721 5 C s 44 -0.345741 2 C px
249 -0.232656 9 O pz 278 0.223773 10 O pz
102 -0.204578 4 C px 282 0.205310 10 O pz
277 -0.200223 10 O py 15 -0.196064 1 C px
Vector 37 Occ=2.000000D+00 E=-3.337954D-01
MO Center= -1.8D+00, -2.1D+00, 1.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.484692 7 Cl px 193 0.326547 7 Cl px
181 -0.303445 7 Cl px 191 -0.238998 7 Cl py
187 0.231266 7 Cl px 14 -0.213374 1 C s
72 0.160730 3 C s 194 -0.160461 7 Cl py
182 0.149803 7 Cl py 155 0.114337 6 C s
Vector 38 Occ=2.000000D+00 E=-3.055289D-01
MO Center= 1.2D+00, 3.5D-01, -3.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.239994 9 O px 251 0.217260 9 O px
243 0.166028 9 O px 248 0.159497 9 O py
252 0.137230 9 O py 9 -0.134743 1 C pz
154 -0.132260 6 C pz 67 0.116737 3 C pz
96 0.112683 4 C pz 244 0.111070 9 O py
Vector 39 Occ=2.000000D+00 E=-2.862460D-01
MO Center= 8.1D-01, 2.8D-01, -2.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.239245 9 O px 251 0.218575 9 O px
72 -0.197052 3 C s 243 0.165678 9 O px
96 -0.164741 4 C pz 67 -0.163118 3 C pz
9 0.148261 1 C pz 154 0.147687 6 C pz
14 0.139946 1 C s 100 -0.132068 4 C pz
Vector 40 Occ=2.000000D+00 E=-2.753128D-01
MO Center= -9.7D-01, -3.0D-01, 3.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.316839 7 Cl pz 195 0.231437 7 Cl pz
38 0.199934 2 C pz 125 -0.200583 5 C pz
183 -0.192803 7 Cl pz 42 0.179259 2 C pz
129 -0.168436 5 C pz 189 0.148363 7 Cl pz
96 -0.133484 4 C pz 34 0.132472 2 C pz
Vector 41 Occ=0.000000D+00 E=-7.110673D-02
MO Center= 1.3D-01, 4.8D-01, -7.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.365996 3 C pz 162 0.335394 6 C pz
158 0.288406 6 C pz 71 0.266158 3 C pz
72 0.265240 3 C s 154 0.206393 6 C pz
67 0.201543 3 C pz 46 -0.198241 2 C pz
130 -0.188852 5 C s 42 -0.181808 2 C pz
Vector 42 Occ=0.000000D+00 E=-5.155001D-02
MO Center= -6.0D-01, 4.7D-01, 4.7D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -0.424171 2 C pz 17 0.408649 1 C pz
133 -0.406309 5 C pz 104 0.350833 4 C pz
129 -0.315301 5 C pz 13 0.313647 1 C pz
100 0.294882 4 C pz 42 -0.292055 2 C pz
125 -0.223826 5 C pz 9 0.211398 1 C pz
Vector 43 Occ=0.000000D+00 E=-2.504842D-02
MO Center= 1.7D-01, 2.4D+00, 7.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 1.682014 8 C s 302 -1.559398 11 H s
132 1.403119 5 C py 15 -1.253332 1 C px
73 -1.199252 3 C px 43 1.190132 2 C s
312 -1.122720 12 H s 196 1.050870 7 Cl s
342 -0.844014 15 H s 130 0.770810 5 C s
Vector 44 Occ=0.000000D+00 E=-6.027315D-03
MO Center= -1.4D+00, 1.5D+00, 5.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.386597 5 C s 72 -2.113694 3 C s
332 -2.037178 14 H s 302 -1.999023 11 H s
14 1.402561 1 C s 160 -1.399199 6 C px
196 -1.333600 7 Cl s 16 1.129133 1 C py
45 -1.034672 2 C py 342 1.015159 15 H s
Vector 45 Occ=0.000000D+00 E= 8.718253D-04
MO Center= -1.6D+00, -1.5D+00, 5.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 5.716949 7 Cl s 132 4.445850 5 C py
72 -2.495411 3 C s 131 2.133609 5 C px
160 -1.790086 6 C px 225 1.664741 8 C s
198 1.645307 7 Cl py 332 -1.578245 14 H s
16 1.277052 1 C py 73 -0.984431 3 C px
Vector 46 Occ=0.000000D+00 E= 6.618643D-03
MO Center= -5.5D-01, 4.6D-01, 2.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.178004 5 C s 72 -3.478221 3 C s
14 -3.009747 1 C s 322 -2.609677 13 H s
225 2.539884 8 C s 132 2.392662 5 C py
312 2.369750 12 H s 332 -2.344332 14 H s
160 -2.224193 6 C px 102 2.077790 4 C px
Vector 47 Occ=0.000000D+00 E= 1.538579D-02
MO Center= 3.9D-01, 1.6D-01, -8.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.717408 5 C s 14 -2.921662 1 C s
196 -1.932520 7 Cl s 322 -1.556208 13 H s
312 1.298092 12 H s 103 -1.163958 4 C py
302 1.059487 11 H s 45 -1.032534 2 C py
74 1.009105 3 C py 161 0.966192 6 C py
Vector 48 Occ=0.000000D+00 E= 2.148922D-02
MO Center= -5.9D-03, 4.6D-01, -1.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.143062 1 C s 72 -4.400931 3 C s
322 3.511310 13 H s 312 3.349038 12 H s
103 2.908337 4 C py 332 -2.897709 14 H s
132 -2.787844 5 C py 45 -2.513878 2 C py
160 -2.515736 6 C px 196 -2.524353 7 Cl s
Vector 49 Occ=0.000000D+00 E= 3.242386D-02
MO Center= -1.4D+00, 1.4D+00, 1.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 5.783456 11 H s 332 -4.321038 14 H s
14 4.043994 1 C s 312 -4.027694 12 H s
16 -3.971174 1 C py 15 3.395597 1 C px
103 3.298536 4 C py 72 -3.221077 3 C s
160 -3.192639 6 C px 322 3.170320 13 H s
Vector 50 Occ=0.000000D+00 E= 4.319245D-02
MO Center= -6.1D-01, -1.1D-01, -7.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.191007 5 C py 196 3.846505 7 Cl s
130 -3.415696 5 C s 14 -3.199129 1 C s
15 -2.852975 1 C px 72 2.844535 3 C s
159 -2.701597 6 C s 73 -2.421641 3 C px
225 2.134156 8 C s 161 -1.843290 6 C py
Vector 51 Occ=0.000000D+00 E= 4.590678D-02
MO Center= 1.3D-01, 5.3D-01, 5.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.645588 7 Cl s 132 3.569823 5 C py
312 -2.997088 12 H s 72 -2.511838 3 C s
131 2.486419 5 C px 225 2.284150 8 C s
159 -2.001038 6 C s 45 1.822743 2 C py
44 1.531881 2 C px 73 -1.397811 3 C px
Vector 52 Occ=0.000000D+00 E= 5.939011D-02
MO Center= -4.3D-01, -3.7D-01, -5.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.162200 5 C s 312 2.268589 12 H s
72 -2.199035 3 C s 45 -2.062466 2 C py
16 2.012391 1 C py 43 -1.867429 2 C s
161 1.774039 6 C py 302 -1.604737 11 H s
159 1.444998 6 C s 102 1.393389 4 C px
Vector 53 Occ=0.000000D+00 E= 7.222670D-02
MO Center= -3.6D-01, 5.4D-01, 9.4D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.471554 1 C s 130 -3.251544 5 C s
225 -2.229441 8 C s 74 -1.567210 3 C py
17 1.460412 1 C pz 132 -1.414126 5 C py
44 1.315349 2 C px 228 -1.314401 8 C pz
103 1.264883 4 C py 312 -1.143008 12 H s
Vector 54 Occ=0.000000D+00 E= 7.480979D-02
MO Center= 8.0D-01, 3.9D-01, 4.0D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -8.327428 8 C s 72 8.100346 3 C s
196 -7.923498 7 Cl s 132 -7.012195 5 C py
159 6.216179 6 C s 131 -4.557698 5 C px
226 3.705952 8 C px 15 3.363121 1 C px
302 3.354782 11 H s 101 3.110176 4 C s
Vector 55 Occ=0.000000D+00 E= 8.132787D-02
MO Center= -2.6D-01, -2.0D-01, 2.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.554915 3 C s 225 -10.344192 8 C s
159 9.614356 6 C s 43 -7.820637 2 C s
130 -6.781835 5 C s 73 6.707173 3 C px
102 -5.077468 4 C px 15 4.900920 1 C px
16 4.748767 1 C py 132 3.755691 5 C py
Vector 56 Occ=0.000000D+00 E= 8.700492D-02
MO Center= 1.5D-01, 1.2D+00, 5.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 13.986873 8 C s 43 10.717533 2 C s
159 -9.272276 6 C s 72 -8.344704 3 C s
161 -7.940780 6 C py 14 6.942761 1 C s
15 -6.201597 1 C px 73 -4.830820 3 C px
131 4.114099 5 C px 16 -3.988410 1 C py
Vector 57 Occ=0.000000D+00 E= 9.066195D-02
MO Center= 3.6D-01, -2.1D-02, -5.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.851300 5 C s 14 -6.707179 1 C s
225 5.947716 8 C s 72 -5.275237 3 C s
102 3.751798 4 C px 73 -3.104202 3 C px
159 -2.910661 6 C s 312 2.553576 12 H s
44 -2.517383 2 C px 228 2.511211 8 C pz
Vector 58 Occ=0.000000D+00 E= 9.730238D-02
MO Center= 3.0D-01, 1.1D+00, -1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 9.762449 8 C s 159 -7.327563 6 C s
72 -6.584243 3 C s 44 -5.830727 2 C px
226 -4.738533 8 C px 16 -3.727804 1 C py
131 3.565949 5 C px 302 3.320774 11 H s
101 -3.067540 4 C s 161 -3.072651 6 C py
Vector 59 Occ=0.000000D+00 E= 1.022388D-01
MO Center= -1.5D+00, 2.3D+00, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 -8.283643 11 H s 16 7.602440 1 C py
132 5.754508 5 C py 130 4.770402 5 C s
15 -4.125609 1 C px 74 3.987871 3 C py
73 -3.805589 3 C px 14 -2.846106 1 C s
160 -2.548216 6 C px 332 -2.311632 14 H s
Vector 60 Occ=0.000000D+00 E= 1.094892D-01
MO Center= -8.8D-01, 1.1D+00, -1.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -23.378294 5 C s 72 22.640315 3 C s
225 -13.306653 8 C s 312 -9.117789 12 H s
45 8.489650 2 C py 160 8.037821 6 C px
196 7.177329 7 Cl s 332 6.393583 14 H s
159 6.321745 6 C s 102 -5.952905 4 C px
Vector 61 Occ=0.000000D+00 E= 1.121101D-01
MO Center= -5.0D-01, -1.2D-01, -2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.400602 3 C s 130 -7.477873 5 C s
225 -7.219150 8 C s 159 4.565031 6 C s
103 -3.544533 4 C py 43 -2.956543 2 C s
226 2.804554 8 C px 131 -2.525453 5 C px
16 2.266147 1 C py 45 -2.042711 2 C py
Vector 62 Occ=0.000000D+00 E= 1.171986D-01
MO Center= -1.1D+00, -2.7D-01, 1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.060995 3 C s 130 -6.325048 5 C s
103 -4.192360 4 C py 160 3.989578 6 C px
14 -3.904758 1 C s 332 3.546798 14 H s
131 -2.637861 5 C px 162 2.586726 6 C pz
322 -2.475878 13 H s 225 -2.162006 8 C s
Vector 63 Occ=0.000000D+00 E= 1.211538D-01
MO Center= -1.4D+00, -5.9D-01, 1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.115342 1 C s 130 -14.622752 5 C s
160 -7.743433 6 C px 196 6.896844 7 Cl s
131 6.640300 5 C px 332 -6.075647 14 H s
161 -5.818917 6 C py 72 -5.626636 3 C s
225 -5.583137 8 C s 322 5.556146 13 H s
Vector 64 Occ=0.000000D+00 E= 1.229129D-01
MO Center= -2.3D-01, 4.5D-01, 2.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.246707 3 C s 14 -13.513675 1 C s
160 6.729323 6 C px 15 -6.522159 1 C px
332 6.152057 14 H s 44 -5.307871 2 C px
45 5.273355 2 C py 103 -4.771968 4 C py
159 -4.356734 6 C s 130 -4.209621 5 C s
Vector 65 Occ=0.000000D+00 E= 1.241532D-01
MO Center= -5.7D-01, -4.9D-01, 1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.666941 5 C s 196 -10.383165 7 Cl s
14 -9.779953 1 C s 161 7.987702 6 C py
132 -7.353513 5 C py 225 -6.828971 8 C s
131 -6.207821 5 C px 72 5.169897 3 C s
103 4.628652 4 C py 159 4.562644 6 C s
Vector 66 Occ=0.000000D+00 E= 1.276827D-01
MO Center= -8.0D-01, -3.2D-01, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.339488 1 C s 103 -3.517094 4 C py
225 -3.398789 8 C s 44 3.206716 2 C px
159 3.139340 6 C s 72 -2.921306 3 C s
102 2.523406 4 C px 45 -2.384021 2 C py
322 -2.209072 13 H s 160 1.677277 6 C px
Vector 67 Occ=0.000000D+00 E= 1.299139D-01
MO Center= 4.8D-01, -8.9D-01, -2.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 35.458527 1 C s 130 -18.781098 5 C s
72 -17.787806 3 C s 103 11.193248 4 C py
322 10.557236 13 H s 44 9.561207 2 C px
132 -9.294031 5 C py 161 -8.789958 6 C py
74 -8.491395 3 C py 16 -7.023989 1 C py
Vector 68 Occ=0.000000D+00 E= 1.389817D-01
MO Center= 1.0D-01, 8.7D-01, -1.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -9.790392 1 C py 14 9.356826 1 C s
130 -9.289398 5 C s 43 7.628713 2 C s
302 7.375208 11 H s 161 -7.163896 6 C py
312 -6.795234 12 H s 45 6.073453 2 C py
225 5.532622 8 C s 72 -4.685725 3 C s
Vector 69 Occ=0.000000D+00 E= 1.537088D-01
MO Center= 2.5D-01, 3.7D-01, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.934694 3 C s 130 -15.333236 5 C s
15 -6.472773 1 C px 103 -5.964409 4 C py
73 -5.727231 3 C px 225 -5.455043 8 C s
14 -5.221336 1 C s 196 3.711550 7 Cl s
102 -3.605592 4 C px 227 -3.420835 8 C py
Vector 70 Occ=0.000000D+00 E= 1.581386D-01
MO Center= -4.5D-01, 3.9D-01, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.747958 5 C s 72 -13.396461 3 C s
102 8.489467 4 C px 16 8.410653 1 C py
14 -8.171468 1 C s 225 8.200472 8 C s
302 -6.770505 11 H s 74 6.340910 3 C py
45 -5.714322 2 C py 312 4.765013 12 H s
Vector 71 Occ=0.000000D+00 E= 1.599269D-01
MO Center= -4.3D-01, 3.1D-01, 4.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 28.649522 5 C s 14 -16.163657 1 C s
161 14.959933 6 C py 15 12.007978 1 C px
159 9.618144 6 C s 43 -7.174794 2 C s
196 -6.992514 7 Cl s 225 -6.958508 8 C s
103 5.847279 4 C py 102 5.682872 4 C px
Vector 72 Occ=0.000000D+00 E= 1.678235D-01
MO Center= -5.0D-01, 6.8D-01, -4.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.347676 1 C s 130 -19.120802 5 C s
161 -10.902186 6 C py 196 7.908219 7 Cl s
131 7.066115 5 C px 44 6.467952 2 C px
132 5.958180 5 C py 75 -5.572820 3 C pz
46 4.522636 2 C pz 45 -4.442267 2 C py
Vector 73 Occ=0.000000D+00 E= 1.798010D-01
MO Center= -3.7D-01, 4.7D-02, 3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -16.071194 5 C s 225 -15.051067 8 C s
14 14.735190 1 C s 159 8.142358 6 C s
44 8.068843 2 C px 72 7.028848 3 C s
133 -7.038611 5 C pz 74 -5.297776 3 C py
161 -4.682084 6 C py 162 4.305862 6 C pz
Vector 74 Occ=0.000000D+00 E= 1.812358D-01
MO Center= -2.0D-01, 9.5D-01, -2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.768977 3 C s 225 16.860381 8 C s
130 -16.169138 5 C s 44 -15.572542 2 C px
159 -14.503452 6 C s 15 -10.912918 1 C px
16 -10.864467 1 C py 43 10.623302 2 C s
14 -10.362154 1 C s 45 8.572099 2 C py
Vector 75 Occ=0.000000D+00 E= 1.874461D-01
MO Center= -1.5D-01, 9.1D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.190758 3 C s 130 -32.161977 5 C s
14 -17.546970 1 C s 102 -15.235183 4 C px
103 -10.484979 4 C py 132 10.521361 5 C py
44 -10.297073 2 C px 45 7.798991 2 C py
196 7.698291 7 Cl s 15 -7.232227 1 C px
Vector 76 Occ=0.000000D+00 E= 2.006012D-01
MO Center= 5.7D-02, 3.6D-01, -1.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 55.154713 1 C s 72 -51.131113 3 C s
131 17.826979 5 C px 44 15.610604 2 C px
161 -10.224802 6 C py 73 9.899126 3 C px
103 9.733848 4 C py 15 8.894567 1 C px
74 -8.563795 3 C py 132 -6.540511 5 C py
Vector 77 Occ=0.000000D+00 E= 2.017298D-01
MO Center= -5.8D-01, 9.0D-02, -2.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 30.943392 5 C s 225 26.770475 8 C s
14 -26.397303 1 C s 72 -25.293189 3 C s
132 25.133370 5 C py 196 24.636954 7 Cl s
73 -15.873432 3 C px 159 -15.209262 6 C s
102 12.050048 4 C px 74 11.032719 3 C py
Vector 78 Occ=0.000000D+00 E= 2.114182D-01
MO Center= 3.4D-01, 5.5D-01, 6.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 28.992804 5 C s 43 -20.360403 2 C s
14 -18.108035 1 C s 161 16.557932 6 C py
15 15.876818 1 C px 72 -14.425611 3 C s
159 12.784300 6 C s 16 12.602967 1 C py
132 11.036692 5 C py 74 9.776872 3 C py
Vector 79 Occ=0.000000D+00 E= 2.152800D-01
MO Center= -4.9D-01, 7.0D-01, 2.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 31.475732 6 C s 43 -26.591054 2 C s
225 -24.604152 8 C s 15 23.367224 1 C px
73 22.010508 3 C px 130 18.020112 5 C s
161 14.896553 6 C py 44 14.146030 2 C px
16 13.659346 1 C py 72 -10.148639 3 C s
Vector 80 Occ=0.000000D+00 E= 2.383597D-01
MO Center= 9.8D-02, 9.3D-01, -1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 56.325046 3 C s 225 -54.305478 8 C s
159 45.031380 6 C s 43 -32.892225 2 C s
161 21.000573 6 C py 16 20.564425 1 C py
73 20.531658 3 C px 15 17.719559 1 C px
44 16.336858 2 C px 130 -14.736555 5 C s
Vector 81 Occ=0.000000D+00 E= 2.461866D-01
MO Center= -1.0D+00, -7.9D-02, -1.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.322565 1 C s 43 21.616417 2 C s
196 -19.870397 7 Cl s 72 -19.509472 3 C s
161 -19.357646 6 C py 225 17.915077 8 C s
159 -13.223871 6 C s 15 -12.136180 1 C px
132 -9.161736 5 C py 73 -8.415297 3 C px
Vector 82 Occ=0.000000D+00 E= 2.521263D-01
MO Center= -2.9D-01, 1.4D-01, -2.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 55.894203 5 C s 14 -28.127124 1 C s
161 19.045480 6 C py 72 -15.662460 3 C s
16 15.289532 1 C py 102 14.591403 4 C px
196 -13.898478 7 Cl s 45 -13.154613 2 C py
74 11.107870 3 C py 43 -9.747844 2 C s
Vector 83 Occ=0.000000D+00 E= 2.574062D-01
MO Center= 3.5D-01, 5.6D-01, 1.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 41.833651 8 C s 159 -33.291273 6 C s
72 -22.084197 3 C s 44 -18.894467 2 C px
43 18.599286 2 C s 73 -18.541684 3 C px
15 -17.884415 1 C px 14 -15.185147 1 C s
130 14.874347 5 C s 226 -10.090137 8 C px
Vector 84 Occ=0.000000D+00 E= 2.600966D-01
MO Center= 7.3D-02, 6.2D-01, 1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 43.746210 3 C s 14 -38.580422 1 C s
44 -16.234794 2 C px 103 -14.948498 4 C py
131 -14.716919 5 C px 15 -14.626864 1 C px
159 -11.792276 6 C s 196 -11.520000 7 Cl s
43 11.200723 2 C s 73 -11.223876 3 C px
Vector 85 Occ=0.000000D+00 E= 2.626221D-01
MO Center= 5.0D-01, 3.5D-01, -2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 19.483758 5 C s 14 -11.774721 1 C s
72 -8.299328 3 C s 160 -8.000655 6 C px
15 7.031799 1 C px 102 6.733856 4 C px
161 6.179497 6 C py 332 -5.235335 14 H s
302 4.896511 11 H s 225 4.209426 8 C s
Vector 86 Occ=0.000000D+00 E= 2.796191D-01
MO Center= 1.0D+00, 1.1D+00, 1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 24.090429 3 C s 130 -18.908162 5 C s
159 -18.149308 6 C s 15 -17.885391 1 C px
43 14.227787 2 C s 44 -13.653814 2 C px
73 -12.675678 3 C px 225 11.691748 8 C s
14 -11.042119 1 C s 161 -8.383139 6 C py
Vector 87 Occ=0.000000D+00 E= 2.853495D-01
MO Center= 2.3D+00, 1.3D-01, -7.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.381863 1 C s 72 -15.469105 3 C s
225 -15.338676 8 C s 159 13.979134 6 C s
44 13.767718 2 C px 15 13.017539 1 C px
43 -9.296564 2 C s 73 8.230441 3 C px
196 8.075288 7 Cl s 131 5.851531 5 C px
Vector 88 Occ=0.000000D+00 E= 2.914528D-01
MO Center= 8.0D-01, 1.3D+00, -1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.317365 1 C py 130 11.690210 5 C s
45 -10.247513 2 C py 14 -8.552103 1 C s
302 -7.793867 11 H s 43 -7.487912 2 C s
74 7.249518 3 C py 312 7.281364 12 H s
196 -3.817092 7 Cl s 301 -3.645528 11 H s
Vector 89 Occ=0.000000D+00 E= 3.008065D-01
MO Center= 1.2D+00, 6.6D-01, 4.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 39.453359 3 C s 14 -29.387673 1 C s
44 -11.897022 2 C px 45 10.459188 2 C py
131 -9.847775 5 C px 160 9.228466 6 C px
130 -9.029199 5 C s 103 -7.688304 4 C py
161 6.635608 6 C py 102 -6.554193 4 C px
Vector 90 Occ=0.000000D+00 E= 3.051521D-01
MO Center= 1.8D+00, 8.2D-01, -7.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.993655 1 C s 72 -21.713722 3 C s
131 9.901478 5 C px 73 8.605001 3 C px
130 -8.254967 5 C s 16 -7.289252 1 C py
15 6.529473 1 C px 44 6.129567 2 C px
161 -5.323559 6 C py 302 5.205888 11 H s
Vector 91 Occ=0.000000D+00 E= 3.134260D-01
MO Center= 1.9D+00, -1.3D-02, -2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.792113 3 C s 225 -9.970008 8 C s
130 -9.632706 5 C s 159 7.706088 6 C s
73 7.531178 3 C px 43 -6.762079 2 C s
160 6.307267 6 C px 103 -5.393365 4 C py
14 -4.937875 1 C s 196 4.862455 7 Cl s
Vector 92 Occ=0.000000D+00 E= 3.183297D-01
MO Center= 5.8D-01, 1.6D-01, -1.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.449767 1 C s 72 -18.265236 3 C s
44 15.814003 2 C px 103 14.374419 4 C py
225 -12.935903 8 C s 159 10.736809 6 C s
73 9.023167 3 C px 196 8.680988 7 Cl s
74 -8.414434 3 C py 322 7.663479 13 H s
Vector 93 Occ=0.000000D+00 E= 3.218897D-01
MO Center= -2.3D-02, 9.0D-01, -3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 32.315806 8 C s 159 -25.385690 6 C s
44 -24.142580 2 C px 43 21.058553 2 C s
16 -14.630452 1 C py 160 -14.593629 6 C px
14 -14.069177 1 C s 73 -13.017283 3 C px
15 -11.225503 1 C px 161 -10.291100 6 C py
Vector 94 Occ=0.000000D+00 E= 3.337890D-01
MO Center= 1.7D+00, 1.0D-01, -5.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 35.621762 5 C s 72 -28.523764 3 C s
102 19.019948 4 C px 45 -12.864423 2 C py
73 -11.194202 3 C px 74 8.925906 3 C py
225 8.728227 8 C s 16 7.732025 1 C py
312 7.760452 12 H s 322 -6.644300 13 H s
Vector 95 Occ=0.000000D+00 E= 3.468440D-01
MO Center= 7.7D-01, 7.5D-01, 2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.921220 3 C s 14 -16.325051 1 C s
15 -13.599633 1 C px 44 -10.769268 2 C px
283 -10.735542 10 O s 103 -10.437688 4 C py
132 9.484060 5 C py 225 9.459548 8 C s
130 -8.857002 5 C s 221 8.801263 8 C s
Vector 96 Occ=0.000000D+00 E= 3.581109D-01
MO Center= 1.4D+00, 7.5D-02, -3.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.149983 3 C s 102 -10.766045 4 C px
130 -10.144693 5 C s 283 -9.948891 10 O s
14 -8.759261 1 C s 44 -8.395250 2 C px
73 6.350362 3 C px 227 4.329011 8 C py
160 -3.883584 6 C px 228 3.717723 8 C pz
Vector 97 Occ=0.000000D+00 E= 3.790982D-01
MO Center= 5.7D-01, 2.1D-01, -9.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.765063 3 C s 14 -18.219129 1 C s
15 -15.026463 1 C px 44 -11.513406 2 C px
130 -10.689715 5 C s 159 -10.604707 6 C s
73 -10.072726 3 C px 43 9.868765 2 C s
103 -9.306034 4 C py 225 8.685457 8 C s
Vector 98 Occ=0.000000D+00 E= 4.000159D-01
MO Center= -2.8D-01, 8.4D-01, 2.9D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.860532 1 C s 73 9.950180 3 C px
130 -9.976973 5 C s 39 6.950485 2 C s
132 -6.449886 5 C py 102 -5.556527 4 C px
283 -5.510537 10 O s 74 -5.052168 3 C py
196 -4.496808 7 Cl s 68 4.222042 3 C s
Vector 99 Occ=0.000000D+00 E= 4.074521D-01
MO Center= -3.3D-01, -2.2D-01, -1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.210543 3 C s 225 -10.857100 8 C s
130 -7.983074 5 C s 159 6.241214 6 C s
221 5.835297 8 C s 254 -5.033745 9 O s
39 -4.432655 2 C s 43 -3.646529 2 C s
73 3.605134 3 C px 126 3.026033 5 C s
Vector 100 Occ=0.000000D+00 E= 4.122403D-01
MO Center= -2.3D-01, -3.6D-01, -2.2D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.514525 3 C s 130 -17.227401 5 C s
225 -10.449146 8 C s 102 -7.057111 4 C px
159 6.748125 6 C s 73 5.703147 3 C px
126 4.711120 5 C s 14 4.130727 1 C s
103 -3.622325 4 C py 97 3.248629 4 C s
Vector 101 Occ=0.000000D+00 E= 4.170636D-01
MO Center= -1.4D+00, -1.5D+00, -1.5D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.411895 5 C s 16 4.308905 1 C py
126 -3.942970 5 C s 74 3.465404 3 C py
45 -3.309107 2 C py 75 2.753758 3 C pz
44 2.622209 2 C px 43 -2.533996 2 C s
159 2.534897 6 C s 227 -2.473784 8 C py
Vector 102 Occ=0.000000D+00 E= 4.277915D-01
MO Center= -7.0D-01, 2.2D-01, 5.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 14.484470 8 C s 14 12.710523 1 C s
72 -12.361741 3 C s 43 11.102884 2 C s
159 -10.522494 6 C s 161 -8.754291 6 C py
16 -7.064327 1 C py 15 -6.013525 1 C px
160 -5.617991 6 C px 130 -5.458434 5 C s
Vector 103 Occ=0.000000D+00 E= 4.406134D-01
MO Center= -1.0D+00, -1.1D+00, 1.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.985223 3 C s 102 -3.213701 4 C px
196 -3.087371 7 Cl s 103 -2.540493 4 C py
43 2.459369 2 C s 160 -2.440880 6 C px
74 2.275638 3 C py 10 2.171725 1 C s
15 -1.959816 1 C px 332 -1.771920 14 H s
Vector 104 Occ=0.000000D+00 E= 4.415244D-01
MO Center= -1.2D+00, -8.1D-01, 1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.175533 2 C s 159 -7.581577 6 C s
225 7.093678 8 C s 130 -6.090928 5 C s
72 5.678211 3 C s 73 -5.396551 3 C px
15 -5.037435 1 C px 45 4.985147 2 C py
44 -4.639387 2 C px 16 -4.582665 1 C py
Vector 105 Occ=0.000000D+00 E= 4.442709D-01
MO Center= -8.3D-01, -6.8D-01, 6.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.848362 3 C s 159 9.839967 6 C s
14 -7.960667 1 C s 225 -7.866389 8 C s
43 -7.430577 2 C s 103 -7.260164 4 C py
73 6.961476 3 C px 161 5.275072 6 C py
16 4.813368 1 C py 157 -4.365774 6 C py
Vector 106 Occ=0.000000D+00 E= 4.525069D-01
MO Center= -8.1D-01, -9.4D-02, 1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.612636 3 C s 73 -9.372081 3 C px
14 -7.793333 1 C s 43 6.813895 2 C s
159 -5.241406 6 C s 39 -5.200330 2 C s
283 4.765410 10 O s 221 -4.225115 8 C s
45 4.131894 2 C py 15 -4.047719 1 C px
Vector 107 Occ=0.000000D+00 E= 4.618298D-01
MO Center= -6.2D-01, -6.1D-01, 1.8D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.622222 5 C s 72 -16.277339 3 C s
97 9.647152 4 C s 14 -9.348966 1 C s
196 -9.238168 7 Cl s 132 -7.801541 5 C py
161 7.651978 6 C py 102 7.260029 4 C px
103 6.513838 4 C py 131 -5.294476 5 C px
Vector 108 Occ=0.000000D+00 E= 4.700914D-01
MO Center= -1.1D+00, 9.2D-02, -3.4D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.954342 3 C s 130 -12.660250 5 C s
14 -7.073294 1 C s 155 -7.001314 6 C s
225 -6.025743 8 C s 132 5.976980 5 C py
196 5.983771 7 Cl s 10 5.273220 1 C s
102 -4.754459 4 C px 103 -4.599167 4 C py
Vector 109 Occ=0.000000D+00 E= 4.834294D-01
MO Center= -6.5D-01, 2.8D-01, 7.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.487446 6 C s 225 -15.746140 8 C s
43 -13.265364 2 C s 161 10.318414 6 C py
130 9.740571 5 C s 15 9.026140 1 C px
14 -8.045269 1 C s 16 7.847894 1 C py
44 7.499342 2 C px 221 -7.214813 8 C s
Vector 110 Occ=0.000000D+00 E= 4.886369D-01
MO Center= -3.3D-01, -1.1D-01, -1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.876069 3 C s 130 -18.839104 5 C s
102 -11.478766 4 C px 225 -10.204969 8 C s
73 8.999051 3 C px 97 8.142788 4 C s
221 -7.748000 8 C s 132 -6.280418 5 C py
196 -5.926182 7 Cl s 159 5.837586 6 C s
Vector 111 Occ=0.000000D+00 E= 4.968163D-01
MO Center= -1.6D-02, 3.8D-01, 3.5D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.276324 3 C s 225 -12.885385 8 C s
221 -12.764665 8 C s 159 8.364007 6 C s
131 -7.595569 5 C px 132 -5.934367 5 C py
130 -5.890275 5 C s 196 -5.252369 7 Cl s
43 -5.210708 2 C s 161 5.111211 6 C py
Vector 112 Occ=0.000000D+00 E= 5.024414D-01
MO Center= -8.7D-01, 1.2D+00, 5.2D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.947835 3 C s 14 -5.571437 1 C s
131 -5.114540 5 C px 130 -4.734100 5 C s
196 -4.422863 7 Cl s 126 3.780285 5 C s
225 -3.683223 8 C s 132 -3.485402 5 C py
45 2.306351 2 C py 341 -2.262518 15 H s
Vector 113 Occ=0.000000D+00 E= 5.225784D-01
MO Center= -8.3D-01, -8.0D-01, 8.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.654693 3 C s 130 -21.755124 5 C s
196 -21.269375 7 Cl s 132 -16.535309 5 C py
126 12.237558 5 C s 131 -11.617871 5 C px
225 -10.584555 8 C s 43 7.439276 2 C s
102 -6.927202 4 C px 16 -6.384904 1 C py
Vector 114 Occ=0.000000D+00 E= 5.279681D-01
MO Center= -3.6D-01, 4.1D-02, 1.3D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.001260 1 C s 196 -6.660914 7 Cl s
72 -6.362071 3 C s 132 -4.826852 5 C py
68 4.211463 3 C s 126 2.980433 5 C s
161 -2.944134 6 C py 103 2.898834 4 C py
40 -2.739156 2 C px 16 -2.573030 1 C py
Vector 115 Occ=0.000000D+00 E= 5.345649D-01
MO Center= -7.3D-02, 8.5D-01, -1.7D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.101039 3 C s 225 -12.331916 8 C s
14 -9.608484 1 C s 159 9.334013 6 C s
161 6.696003 6 C py 43 -5.998680 2 C s
131 -4.777545 5 C px 16 4.390596 1 C py
15 4.009291 1 C px 221 -3.837207 8 C s
Vector 116 Occ=0.000000D+00 E= 5.494299D-01
MO Center= 8.0D-01, 1.2D+00, 6.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
341 7.105886 15 H s 225 6.780600 8 C s
130 -6.289798 5 C s 44 -5.889000 2 C px
159 -5.223224 6 C s 283 -4.462013 10 O s
39 4.376305 2 C s 15 -3.679276 1 C px
102 -3.114385 4 C px 161 -3.115357 6 C py
Vector 117 Occ=0.000000D+00 E= 5.624733D-01
MO Center= 1.3D-01, 5.8D-01, 1.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.999124 2 C s 68 10.557753 3 C s
196 -10.217645 7 Cl s 159 -9.997337 6 C s
225 9.891351 8 C s 39 -9.462008 2 C s
14 8.359148 1 C s 72 -7.982275 3 C s
132 -7.851406 5 C py 161 -7.603951 6 C py
Vector 118 Occ=0.000000D+00 E= 5.686151D-01
MO Center= 4.5D-01, 4.2D-01, -1.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.148435 3 C s 14 -16.238104 1 C s
130 -9.932620 5 C s 10 9.752311 1 C s
68 -9.187585 3 C s 155 -8.389912 6 C s
44 -7.935314 2 C px 45 7.344937 2 C py
15 -7.081282 1 C px 97 6.538458 4 C s
Vector 119 Occ=0.000000D+00 E= 5.701926D-01
MO Center= 2.8D-01, 1.4D-01, -1.5D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.413203 3 C s 225 -7.844818 8 C s
68 -6.927971 3 C s 14 -4.805127 1 C s
16 4.623535 1 C py 130 -4.552228 5 C s
159 4.526753 6 C s 10 4.324631 1 C s
254 3.501865 9 O s 43 -3.219125 2 C s
Vector 120 Occ=0.000000D+00 E= 5.839392D-01
MO Center= -1.0D+00, 8.8D-01, 2.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.798596 5 C s 10 6.527674 1 C s
155 -3.876688 6 C s 16 3.501379 1 C py
72 -3.131170 3 C s 221 2.912717 8 C s
301 -2.770251 11 H s 102 2.658641 4 C px
39 -2.227201 2 C s 45 -2.157664 2 C py
Vector 121 Occ=0.000000D+00 E= 5.942315D-01
MO Center= 1.5D-01, 7.3D-01, 2.3D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.457933 1 C s 196 11.535165 7 Cl s
221 10.755202 8 C s 130 -10.604548 5 C s
44 7.880292 2 C px 155 7.402504 6 C s
39 7.277131 2 C s 10 -6.141850 1 C s
132 5.897161 5 C py 131 5.605922 5 C px
Vector 122 Occ=0.000000D+00 E= 6.038634D-01
MO Center= -1.0D+00, 1.3D+00, -4.9D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 15.021498 5 C s 10 11.664331 1 C s
14 -11.113457 1 C s 16 10.269929 1 C py
43 -8.466806 2 C s 159 7.834339 6 C s
155 -7.306365 6 C s 161 6.947278 6 C py
225 -5.869224 8 C s 45 -5.455813 2 C py
Vector 123 Occ=0.000000D+00 E= 6.097849D-01
MO Center= -1.0D+00, 7.8D-01, -7.8D-03, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.390446 3 C s 14 -9.592119 1 C s
39 -7.594348 2 C s 225 -7.125879 8 C s
161 6.471951 6 C py 131 -6.029750 5 C px
130 -5.934019 5 C s 16 -4.927903 1 C py
132 -4.902920 5 C py 180 -4.573282 7 Cl s
Vector 124 Occ=0.000000D+00 E= 6.166160D-01
MO Center= -1.7D-01, 7.4D-03, 2.3D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 24.794815 3 C s 130 -17.717731 5 C s
225 -16.126750 8 C s 159 11.275166 6 C s
102 -10.623032 4 C px 155 -9.473516 6 C s
73 9.126798 3 C px 39 7.526472 2 C s
126 6.972046 5 C s 160 6.141952 6 C px
Vector 125 Occ=0.000000D+00 E= 6.265499D-01
MO Center= -5.1D-02, 1.2D+00, -2.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 11.628844 1 C px 130 11.076149 5 C s
43 -10.970040 2 C s 159 10.989401 6 C s
161 9.110621 6 C py 14 -7.614389 1 C s
225 -7.597770 8 C s 45 -7.140055 2 C py
73 6.728229 3 C px 155 -5.071097 6 C s
Vector 126 Occ=0.000000D+00 E= 6.374213D-01
MO Center= -1.0D+00, -5.2D-01, 2.5D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 17.945006 7 Cl s 43 -10.495702 2 C s
132 10.141006 5 C py 180 -9.110184 7 Cl s
159 7.613793 6 C s 225 -7.524440 8 C s
221 6.133747 8 C s 15 5.961412 1 C px
73 5.831989 3 C px 126 5.563063 5 C s
Vector 127 Occ=0.000000D+00 E= 6.421911D-01
MO Center= -7.7D-01, 8.9D-02, 4.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.346971 1 C s 130 -14.613218 5 C s
225 -12.534779 8 C s 126 10.596056 5 C s
10 -9.659052 1 C s 44 9.345600 2 C px
159 8.949029 6 C s 72 -8.790106 3 C s
196 8.752683 7 Cl s 15 8.495425 1 C px
Vector 128 Occ=0.000000D+00 E= 6.438248D-01
MO Center= -3.8D-01, 7.0D-01, -3.0D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.162024 1 C s 130 -11.813201 5 C s
225 -10.792205 8 C s 10 -8.721743 1 C s
126 7.909767 5 C s 159 7.692019 6 C s
73 7.492148 3 C px 39 6.239791 2 C s
132 -5.977094 5 C py 74 -5.409738 3 C py
Vector 129 Occ=0.000000D+00 E= 6.503832D-01
MO Center= -7.1D-01, 3.2D-01, -2.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 34.640993 3 C s 130 -22.772435 5 C s
160 12.515599 6 C px 225 -11.528558 8 C s
131 -8.869640 5 C px 45 7.965378 2 C py
15 -6.350393 1 C px 103 -5.860992 4 C py
332 5.420617 14 H s 14 -5.341819 1 C s
Vector 130 Occ=0.000000D+00 E= 6.627573D-01
MO Center= -4.0D-03, -1.3D-02, -1.1D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.459236 1 C s 132 -11.257001 5 C py
103 10.820939 4 C py 72 -9.510997 3 C s
73 8.646100 3 C px 221 7.953929 8 C s
74 -7.856730 3 C py 130 -7.768075 5 C s
97 -6.765716 4 C s 160 -6.585914 6 C px
Vector 131 Occ=0.000000D+00 E= 6.668130D-01
MO Center= -8.3D-01, 1.1D-01, 1.2D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.969354 3 C s 14 -21.340771 1 C s
225 -16.665556 8 C s 159 14.124543 6 C s
43 -12.697964 2 C s 155 -12.521958 6 C s
160 11.358897 6 C px 161 11.206526 6 C py
103 -10.396103 4 C py 131 -9.208604 5 C px
Vector 132 Occ=0.000000D+00 E= 6.747852D-01
MO Center= 2.0D-02, 4.6D-01, 2.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 17.707145 5 C s 225 12.545872 8 C s
14 -12.174705 1 C s 73 -10.418315 3 C px
159 -9.426535 6 C s 74 8.706643 3 C py
15 -8.179536 1 C px 45 -7.953987 2 C py
44 -6.930047 2 C px 16 6.767469 1 C py
Vector 133 Occ=0.000000D+00 E= 6.894494D-01
MO Center= -1.9D-01, 3.5D-01, 9.7D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 13.620869 7 Cl s 130 -10.403844 5 C s
221 -9.020616 8 C s 97 -8.115573 4 C s
39 7.610835 2 C s 45 7.199678 2 C py
132 6.911594 5 C py 225 -5.962532 8 C s
10 5.681075 1 C s 72 5.477867 3 C s
Vector 134 Occ=0.000000D+00 E= 6.963347D-01
MO Center= 6.1D-01, 1.8D-01, -2.7D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.181645 1 C s 130 -11.821482 5 C s
225 -9.763095 8 C s 44 8.836721 2 C px
221 -7.336975 8 C s 159 6.202526 6 C s
254 5.985492 9 O s 74 -5.899334 3 C py
103 5.669817 4 C py 72 -5.240167 3 C s
Vector 135 Occ=0.000000D+00 E= 7.185359D-01
MO Center= -1.1D-01, 3.9D-01, -1.7D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.039502 3 C s 97 8.414047 4 C s
14 -7.832427 1 C s 196 -6.770320 7 Cl s
44 -6.326450 2 C px 15 -5.680162 1 C px
155 5.614474 6 C s 225 5.528891 8 C s
131 -4.464067 5 C px 159 -4.451238 6 C s
Vector 136 Occ=0.000000D+00 E= 7.267221D-01
MO Center= 6.5D-01, 7.1D-01, -1.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.867976 2 C s 72 9.041243 3 C s
69 8.820182 3 C px 14 -8.312042 1 C s
222 7.203137 8 C px 221 -5.858709 8 C s
155 4.768852 6 C s 41 -4.585691 2 C py
44 -4.509833 2 C px 225 4.327840 8 C s
Vector 137 Occ=0.000000D+00 E= 7.385631D-01
MO Center= -2.5D-01, 1.8D-01, -7.3D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.456175 5 C s 97 -6.287296 4 C s
68 5.994074 3 C s 155 -5.033659 6 C s
14 4.447981 1 C s 39 -4.416608 2 C s
283 4.106179 10 O s 16 -3.991051 1 C py
74 -3.434899 3 C py 224 -3.372574 8 C pz
Vector 138 Occ=0.000000D+00 E= 7.486666D-01
MO Center= -4.2D-01, 6.2D-01, 1.8D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.342899 5 C s 97 -11.401096 4 C s
225 9.130729 8 C s 16 -8.993449 1 C py
68 8.806869 3 C s 43 8.378221 2 C s
159 -7.662035 6 C s 10 7.007881 1 C s
155 -6.693241 6 C s 39 -6.269370 2 C s
Vector 139 Occ=0.000000D+00 E= 7.595744D-01
MO Center= -7.4D-01, 2.0D-02, -5.6D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.560894 1 C s 126 -7.475776 5 C s
10 -6.689736 1 C s 225 -6.458623 8 C s
39 6.379169 2 C s 43 -5.677553 2 C s
73 5.185971 3 C px 44 4.941419 2 C px
159 4.948187 6 C s 155 4.685183 6 C s
Vector 140 Occ=0.000000D+00 E= 7.927323D-01
MO Center= -1.1D+00, 3.0D-01, -1.7D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.901911 5 C s 159 10.907621 6 C s
43 -9.723073 2 C s 225 -9.540300 8 C s
157 -8.404105 6 C py 161 8.206441 6 C py
15 7.194528 1 C px 11 -6.963652 1 C px
16 6.320297 1 C py 14 -6.106972 1 C s
Vector 141 Occ=0.000000D+00 E= 8.039134D-01
MO Center= 6.4D-01, 7.6D-01, 1.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -11.498215 4 C s 70 -11.266319 3 C py
39 10.668431 2 C s 14 7.955932 1 C s
99 -5.826167 4 C py 72 -5.295599 3 C s
10 -4.241957 1 C s 223 4.065384 8 C py
155 -3.981654 6 C s 130 -3.730533 5 C s
Vector 142 Occ=0.000000D+00 E= 8.118561D-01
MO Center= 5.7D-01, 7.0D-01, 2.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 7.924561 8 C s 14 7.000478 1 C s
68 -5.981209 3 C s 72 -5.096110 3 C s
70 -4.656448 3 C py 69 -4.239296 3 C px
222 -3.760531 8 C px 127 -3.636465 5 C px
98 -3.519875 4 C px 40 3.265295 2 C px
Vector 143 Occ=0.000000D+00 E= 8.562720D-01
MO Center= 3.6D-03, 4.8D-01, 2.7D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -7.817566 3 C py 39 7.730733 2 C s
68 -7.421195 3 C s 98 -4.632415 4 C px
127 -4.204995 5 C px 283 -4.055306 10 O s
40 3.643785 2 C px 41 -3.516361 2 C py
223 3.176814 8 C py 72 -3.120144 3 C s
Vector 144 Occ=0.000000D+00 E= 8.690767D-01
MO Center= 7.3D-01, 6.6D-01, -7.8D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.482617 3 C s 97 -9.091763 4 C s
225 -6.359671 8 C s 159 6.219470 6 C s
72 5.446229 3 C s 126 4.118774 5 C s
64 -3.615758 3 C s 73 3.633324 3 C px
44 3.199650 2 C px 99 -3.208296 4 C py
Vector 145 Occ=0.000000D+00 E= 8.783922D-01
MO Center= 1.2D-01, 4.0D-01, 3.5D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.429076 4 C s 69 6.443978 3 C px
225 5.755796 8 C s 68 -5.132254 3 C s
159 -3.924228 6 C s 39 3.388306 2 C s
44 -3.224649 2 C px 221 -3.094076 8 C s
130 -2.872472 5 C s 99 2.842839 4 C py
Vector 146 Occ=0.000000D+00 E= 8.829635D-01
MO Center= 4.4D-01, 6.4D-01, -4.7D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.336996 5 C s 70 6.568766 3 C py
98 6.499805 4 C px 40 -5.839320 2 C px
283 -5.814660 10 O s 14 5.338998 1 C s
73 5.106042 3 C px 39 -4.723591 2 C s
155 -3.876467 6 C s 223 3.827485 8 C py
Vector 147 Occ=0.000000D+00 E= 9.123891D-01
MO Center= -1.1D+00, -9.8D-01, 8.5D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 9.175973 5 C px 97 -7.897744 4 C s
180 7.159359 7 Cl s 155 4.431910 6 C s
72 4.010684 3 C s 99 3.782917 4 C py
98 3.529377 4 C px 41 2.528820 2 C py
157 -2.532382 6 C py 179 -2.522047 7 Cl s
Vector 148 Occ=0.000000D+00 E= 9.232727D-01
MO Center= -1.1D+00, -1.0D+00, 1.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.615385 4 C s 180 8.705930 7 Cl s
155 -8.127637 6 C s 128 6.906960 5 C py
225 -5.924707 8 C s 127 -5.843966 5 C px
39 -5.000937 2 C s 72 4.997649 3 C s
159 4.656150 6 C s 157 3.819124 6 C py
Vector 149 Occ=0.000000D+00 E= 9.495528D-01
MO Center= 1.7D-01, 7.5D-01, 4.6D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.986271 6 C s 10 -6.943119 1 C s
14 -6.552475 1 C s 156 5.211448 6 C px
126 -4.710709 5 C s 72 4.613297 3 C s
12 4.333383 1 C py 73 -3.511079 3 C px
70 3.282530 3 C py 11 -3.183299 1 C px
Vector 150 Occ=0.000000D+00 E= 9.573544D-01
MO Center= 2.8D-01, 7.4D-01, 1.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 5.848508 8 C s 283 -4.274358 10 O s
39 -2.791817 2 C s 254 -2.638631 9 O s
70 2.396922 3 C py 225 2.016597 8 C s
341 1.972028 15 H s 72 -1.740532 3 C s
129 -1.503743 5 C pz 284 1.427585 10 O px
Vector 151 Occ=0.000000D+00 E= 9.882560D-01
MO Center= 2.8D-01, 7.2D-01, 7.1D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.819375 4 C s 283 5.393739 10 O s
39 -4.960079 2 C s 155 -4.034139 6 C s
70 3.654917 3 C py 10 3.516259 1 C s
41 3.101208 2 C py 221 -3.076926 8 C s
12 -2.861427 1 C py 127 -2.496450 5 C px
Vector 152 Occ=0.000000D+00 E= 9.983503D-01
MO Center= -4.0D-01, 4.7D-01, -8.7D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.488836 4 C s 130 -7.900372 5 C s
126 -6.678861 5 C s 128 -6.547464 5 C py
72 5.684711 3 C s 127 -5.589302 5 C px
180 -5.406228 7 Cl s 99 5.074666 4 C py
221 -4.748110 8 C s 69 3.859766 3 C px
Vector 153 Occ=0.000000D+00 E= 1.003065D+00
MO Center= 5.9D-01, 7.8D-01, 2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -11.567662 2 C s 10 10.842116 1 C s
155 -9.168920 6 C s 68 5.403574 3 C s
97 5.415313 4 C s 12 -5.252265 1 C py
41 5.257972 2 C py 127 -5.068147 5 C px
130 -4.890618 5 C s 72 4.685979 3 C s
Vector 154 Occ=0.000000D+00 E= 1.019030D+00
MO Center= 1.0D+00, 1.0D+00, -3.5D-03, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.617171 5 C s 127 3.477064 5 C px
225 -2.745742 8 C s 97 -2.720466 4 C s
159 2.733280 6 C s 130 2.466923 5 C s
180 2.424577 7 Cl s 128 2.407763 5 C py
254 -2.245958 9 O s 14 -2.022979 1 C s
Vector 155 Occ=0.000000D+00 E= 1.038533D+00
MO Center= -7.6D-01, 7.9D-01, -7.2D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.499082 7 Cl s 132 3.839892 5 C py
126 -3.568040 5 C s 39 -3.502989 2 C s
14 -2.707791 1 C s 10 -2.605052 1 C s
254 -2.235573 9 O s 157 -2.190766 6 C py
151 2.018705 6 C s 131 1.920226 5 C px
Vector 156 Occ=0.000000D+00 E= 1.041836D+00
MO Center= 4.0D-01, 3.7D-01, 5.2D-03, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 6.006920 8 C s 69 -5.092433 3 C px
68 -4.573180 3 C s 279 -3.379733 10 O s
97 -3.074519 4 C s 130 2.977311 5 C s
250 -2.806780 9 O s 14 -2.610257 1 C s
155 2.483191 6 C s 73 -2.461736 3 C px
Vector 157 Occ=0.000000D+00 E= 1.052557D+00
MO Center= 2.4D-01, 4.7D-01, -1.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 9.991683 8 C s 69 -8.443320 3 C px
97 -5.405015 4 C s 155 4.614555 6 C s
222 -3.629749 8 C px 10 -3.047451 1 C s
68 -2.943981 3 C s 159 -2.901285 6 C s
98 2.657752 4 C px 43 2.502838 2 C s
Vector 158 Occ=0.000000D+00 E= 1.060262D+00
MO Center= 3.3D-01, 1.0D+00, 7.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.687201 6 C s 225 -6.667636 8 C s
97 6.215318 4 C s 70 5.974551 3 C py
283 4.844317 10 O s 128 -4.224705 5 C py
279 -4.238160 10 O s 39 -4.159779 2 C s
159 4.135107 6 C s 99 3.974588 4 C py
Vector 159 Occ=0.000000D+00 E= 1.085185D+00
MO Center= 1.7D+00, 8.0D-01, -8.6D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.775217 2 C s 72 12.770973 3 C s
10 -11.098606 1 C s 14 -7.790060 1 C s
44 -7.523821 2 C px 68 -7.401691 3 C s
130 -6.622828 5 C s 155 6.121638 6 C s
41 -6.040471 2 C py 69 6.063746 3 C px
Vector 160 Occ=0.000000D+00 E= 1.093574D+00
MO Center= 7.7D-01, 5.5D-01, -2.6D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.540897 6 C s 279 7.173861 10 O s
10 -6.751856 1 C s 39 6.387906 2 C s
156 4.818603 6 C px 283 -4.833670 10 O s
126 -4.716936 5 C s 221 4.719689 8 C s
225 4.553078 8 C s 128 -3.657961 5 C py
Vector 161 Occ=0.000000D+00 E= 1.107410D+00
MO Center= 1.4D+00, 1.1D+00, 2.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.369862 2 C s 72 -12.156319 3 C s
68 -10.706243 3 C s 41 -6.451981 2 C py
155 6.270207 6 C s 14 5.972527 1 C s
10 -5.685179 1 C s 70 -5.093377 3 C py
69 4.769121 3 C px 130 4.578761 5 C s
Vector 162 Occ=0.000000D+00 E= 1.112529D+00
MO Center= 7.6D-01, 6.2D-01, -6.5D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.082049 3 C s 155 16.193698 6 C s
39 13.456653 2 C s 130 -12.105437 5 C s
225 -10.010612 8 C s 126 -9.308433 5 C s
68 -8.937592 3 C s 10 -8.160965 1 C s
128 -6.901380 5 C py 159 6.887491 6 C s
Vector 163 Occ=0.000000D+00 E= 1.129513D+00
MO Center= 2.9D+00, 5.7D-01, -4.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.463340 3 C s 130 -6.522636 5 C s
97 -6.342268 4 C s 254 -6.005451 9 O s
225 -4.970916 8 C s 283 4.452033 10 O s
227 -3.810474 8 C py 159 2.931730 6 C s
68 2.878977 3 C s 228 -2.774220 8 C pz
Vector 164 Occ=0.000000D+00 E= 1.139986D+00
MO Center= 6.6D-01, 7.6D-01, -2.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.668327 3 C s 10 -4.867694 1 C s
97 -4.551682 4 C s 225 -4.172680 8 C s
40 -3.490878 2 C px 157 3.491743 6 C py
99 -3.274225 4 C py 132 2.856833 5 C py
159 2.838727 6 C s 155 2.818097 6 C s
Vector 165 Occ=0.000000D+00 E= 1.158705D+00
MO Center= -5.1D-01, 1.7D-01, 1.2D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 32.619633 4 C s 10 -27.289251 1 C s
126 -21.107110 5 C s 39 19.410985 2 C s
155 16.976905 6 C s 68 -16.184966 3 C s
14 11.119878 1 C s 69 10.872692 3 C px
98 -10.256896 4 C px 12 9.703314 1 C py
Vector 166 Occ=0.000000D+00 E= 1.162345D+00
MO Center= 1.9D-01, 4.3D-01, -1.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 25.501549 4 C s 155 25.047326 6 C s
39 23.914948 2 C s 68 -21.503631 3 C s
69 20.593845 3 C px 126 -19.530760 5 C s
10 -18.303043 1 C s 221 -15.511975 8 C s
99 13.083697 4 C py 41 -11.110572 2 C py
Vector 167 Occ=0.000000D+00 E= 1.175388D+00
MO Center= 9.0D-01, 5.4D-01, -9.3D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 18.331789 2 C s 126 -12.804935 5 C s
72 -8.323058 3 C s 41 -7.064987 2 C py
68 -7.053703 3 C s 130 6.516995 5 C s
98 -6.310885 4 C px 70 -6.113929 3 C py
69 5.891347 3 C px 10 -5.595360 1 C s
Vector 168 Occ=0.000000D+00 E= 1.182163D+00
MO Center= 3.2D-01, 2.2D-01, -2.3D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.643550 1 C s 68 7.958647 3 C s
97 -7.790541 4 C s 39 -6.013885 2 C s
99 -5.829093 4 C py 155 -5.766285 6 C s
14 -4.756375 1 C s 157 -4.780131 6 C py
72 4.543238 3 C s 40 4.276815 2 C px
Vector 169 Occ=0.000000D+00 E= 1.195798D+00
MO Center= 7.0D-01, 4.0D-01, -5.0D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 23.589068 5 C s 97 -16.145007 4 C s
72 14.987650 3 C s 39 -14.574520 2 C s
68 13.079513 3 C s 155 -9.783195 6 C s
10 9.480151 1 C s 221 -8.754440 8 C s
128 6.535786 5 C py 14 -6.282476 1 C s
Vector 170 Occ=0.000000D+00 E= 1.206939D+00
MO Center= 7.5D-01, 7.3D-01, -2.6D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 28.622724 3 C s 155 -25.157133 6 C s
10 23.757737 1 C s 126 20.285874 5 C s
97 -16.642171 4 C s 39 -14.112931 2 C s
156 -11.301541 6 C px 128 9.063358 5 C py
221 -8.425110 8 C s 12 -8.106735 1 C py
Vector 171 Occ=0.000000D+00 E= 1.223630D+00
MO Center= 9.0D-01, 7.5D-01, -2.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 9.206523 8 C s 250 9.015335 9 O s
72 -7.854253 3 C s 159 -6.163288 6 C s
10 -5.912439 1 C s 222 -5.400373 8 C px
14 4.717744 1 C s 43 4.590463 2 C s
161 -4.529787 6 C py 131 4.253088 5 C px
Vector 172 Occ=0.000000D+00 E= 1.241967D+00
MO Center= 4.9D-01, 3.7D-01, -3.6D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.571674 3 C s 130 -8.342400 5 C s
221 -6.664388 8 C s 39 -6.628781 2 C s
10 6.191279 1 C s 126 6.199122 5 C s
131 -5.631358 5 C px 14 -5.585490 1 C s
225 -5.318944 8 C s 11 4.481949 1 C px
Vector 173 Occ=0.000000D+00 E= 1.253735D+00
MO Center= -1.7D-01, 6.4D-01, -7.0D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.499864 2 C s 155 -8.722860 6 C s
11 -5.265877 1 C px 130 5.136959 5 C s
43 -5.051181 2 C s 159 4.144910 6 C s
14 -3.967003 1 C s 132 3.828257 5 C py
15 3.748316 1 C px 157 -3.588464 6 C py
Vector 174 Occ=0.000000D+00 E= 1.287554D+00
MO Center= -1.1D+00, 8.3D-01, 7.3D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 15.403135 5 C s 130 -8.651447 5 C s
10 -8.094371 1 C s 14 8.117375 1 C s
97 -7.016440 4 C s 157 4.884436 6 C py
39 4.540196 2 C s 128 4.541597 5 C py
68 4.100041 3 C s 221 -3.834170 8 C s
Vector 175 Occ=0.000000D+00 E= 1.289278D+00
MO Center= -8.1D-02, 1.1D+00, -7.0D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -14.338579 8 C s 159 14.125361 6 C s
43 -10.994572 2 C s 11 -8.852962 1 C px
39 8.409918 2 C s 15 8.284216 1 C px
161 7.797367 6 C py 40 -7.430725 2 C px
157 -7.386961 6 C py 16 7.237851 1 C py
Vector 176 Occ=0.000000D+00 E= 1.305637D+00
MO Center= 2.0D-01, 9.2D-01, -1.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 18.276710 3 C s 72 -15.274923 3 C s
97 -13.504718 4 C s 14 9.680107 1 C s
99 -5.807653 4 C py 130 5.338518 5 C s
102 5.039309 4 C px 250 -4.813438 9 O s
10 -4.584417 1 C s 44 4.445538 2 C px
Vector 177 Occ=0.000000D+00 E= 1.309634D+00
MO Center= -8.2D-02, 9.5D-01, -8.2D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -11.474245 8 C s 10 10.697034 1 C s
14 -6.257474 1 C s 72 5.313632 3 C s
157 -4.301401 6 C py 155 -4.182154 6 C s
68 4.123445 3 C s 12 -3.748142 1 C py
40 3.006869 2 C px 127 2.706448 5 C px
Vector 178 Occ=0.000000D+00 E= 1.321841D+00
MO Center= -1.9D-01, 1.0D+00, -2.8D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 14.594282 1 C s 72 10.118018 3 C s
14 -9.670741 1 C s 40 8.160229 2 C px
68 -7.399839 3 C s 45 5.346666 2 C py
11 4.916384 1 C px 39 -4.512634 2 C s
15 -4.373206 1 C px 73 -4.359840 3 C px
Vector 179 Occ=0.000000D+00 E= 1.333052D+00
MO Center= -1.1D-01, 6.0D-01, 8.9D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.294285 3 C s 10 -6.531381 1 C s
221 -5.364540 8 C s 127 -4.752717 5 C px
14 4.268510 1 C s 97 3.924282 4 C s
157 3.637998 6 C py 130 -2.450282 5 C s
70 2.236005 3 C py 98 -1.925704 4 C px
Vector 180 Occ=0.000000D+00 E= 1.336234D+00
MO Center= 1.5D-01, 1.7D-01, 1.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 16.182733 5 C s 68 -12.763278 3 C s
72 12.512086 3 C s 130 -8.814660 5 C s
155 -8.204824 6 C s 98 5.539173 4 C px
69 -4.923271 3 C px 103 -4.779152 4 C py
97 -4.472495 4 C s 156 -4.202643 6 C px
Vector 181 Occ=0.000000D+00 E= 1.340335D+00
MO Center= -6.5D-01, 4.7D-01, -4.1D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.458914 2 C s 69 7.009208 3 C px
97 -5.437827 4 C s 126 5.312324 5 C s
132 4.970364 5 C py 196 4.866971 7 Cl s
221 -4.447986 8 C s 127 3.569392 5 C px
16 3.417193 1 C py 222 3.399679 8 C px
Vector 182 Occ=0.000000D+00 E= 1.353205D+00
MO Center= -5.6D-01, 1.1D-01, -6.6D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -11.968518 5 C s 72 -11.694399 3 C s
68 11.044998 3 C s 97 -7.512756 4 C s
39 -7.108434 2 C s 130 7.032800 5 C s
225 7.049012 8 C s 196 6.955670 7 Cl s
132 6.857031 5 C py 73 -4.933236 3 C px
Vector 183 Occ=0.000000D+00 E= 1.374375D+00
MO Center= -2.9D-01, 2.5D-01, 1.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 14.448629 3 C s 97 -11.116804 4 C s
225 8.163898 8 C s 14 -7.451793 1 C s
39 -6.633144 2 C s 159 -6.553097 6 C s
126 5.723029 5 C s 44 -5.256631 2 C px
127 5.199677 5 C px 43 4.936053 2 C s
Vector 184 Occ=0.000000D+00 E= 1.380358D+00
MO Center= 5.2D-03, 2.0D-01, -8.4D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.365620 4 C s 39 -9.309666 2 C s
155 -9.266568 6 C s 221 -7.269253 8 C s
10 5.852409 1 C s 250 5.876879 9 O s
127 -5.645612 5 C px 223 3.618647 8 C py
11 3.541835 1 C px 126 -3.468665 5 C s
Vector 185 Occ=0.000000D+00 E= 1.394508D+00
MO Center= -5.0D-01, 1.1D+00, -7.0D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.316409 2 C s 97 -11.746998 4 C s
155 9.856048 6 C s 10 -8.843846 1 C s
250 5.650292 9 O s 11 -5.209119 1 C px
127 4.401345 5 C px 16 4.359594 1 C py
301 -3.730446 11 H s 156 3.565589 6 C px
Vector 186 Occ=0.000000D+00 E= 1.414798D+00
MO Center= 9.2D-01, 1.1D+00, 2.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -6.440070 8 C s 14 6.204313 1 C s
130 -6.099993 5 C s 159 -6.044082 6 C s
40 6.005138 2 C px 225 5.597589 8 C s
161 -5.188354 6 C py 11 5.013207 1 C px
97 -4.627104 4 C s 10 4.391959 1 C s
Vector 187 Occ=0.000000D+00 E= 1.427052D+00
MO Center= -4.8D-01, 5.4D-01, -6.5D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -20.169624 2 C s 126 20.063428 5 C s
10 19.683113 1 C s 97 -18.874956 4 C s
68 18.314076 3 C s 155 -12.852089 6 C s
72 -9.840229 3 C s 156 -6.216561 6 C px
130 5.849287 5 C s 41 5.399128 2 C py
Vector 188 Occ=0.000000D+00 E= 1.431021D+00
MO Center= -3.7D-01, 1.3D+00, -8.0D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 20.052882 6 C s 130 15.396963 5 C s
72 -14.758201 3 C s 126 -11.332965 5 C s
10 -8.638909 1 C s 225 8.626777 8 C s
39 -7.133716 2 C s 97 7.141065 4 C s
68 -6.579206 3 C s 73 -6.209178 3 C px
Vector 189 Occ=0.000000D+00 E= 1.455382D+00
MO Center= 3.3D-01, 3.7D-01, -6.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 19.421560 3 C py 97 11.659637 4 C s
40 -11.535459 2 C px 99 10.973043 4 C py
157 -10.502078 6 C py 126 -9.678820 5 C s
98 9.545266 4 C px 39 -9.048633 2 C s
127 8.784054 5 C px 41 7.590080 2 C py
Vector 190 Occ=0.000000D+00 E= 1.475147D+00
MO Center= 2.8D-01, 5.0D-01, -1.0D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.200614 6 C s 72 -9.677646 3 C s
225 9.018260 8 C s 130 7.444648 5 C s
97 5.829322 4 C s 159 -5.415658 6 C s
70 4.715525 3 C py 68 4.617043 3 C s
73 -4.141771 3 C px 250 3.864322 9 O s
Vector 191 Occ=0.000000D+00 E= 1.506363D+00
MO Center= -2.7D-01, 4.4D-01, -2.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 13.238893 6 C s 97 12.057262 4 C s
10 -11.398829 1 C s 39 11.182071 2 C s
126 -11.019884 5 C s 68 -8.790485 3 C s
127 -3.741897 5 C px 98 -3.689149 4 C px
72 -3.607440 3 C s 225 3.419179 8 C s
Vector 192 Occ=0.000000D+00 E= 1.515110D+00
MO Center= 3.9D-01, 4.2D-01, 1.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 18.383225 3 C s 97 -15.895138 4 C s
126 12.862122 5 C s 39 -12.344555 2 C s
10 8.630789 1 C s 14 8.237167 1 C s
155 -8.198369 6 C s 222 4.695189 8 C px
132 -4.633989 5 C py 72 -4.382060 3 C s
Vector 193 Occ=0.000000D+00 E= 1.525004D+00
MO Center= -1.0D+00, 1.2D+00, -1.0D-03, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.092676 1 C s 10 -12.366914 1 C s
72 -12.288844 3 C s 130 -10.254113 5 C s
97 -9.342028 4 C s 16 -8.141667 1 C py
39 7.154681 2 C s 74 -7.037341 3 C py
103 7.043605 4 C py 155 6.249674 6 C s
Vector 194 Occ=0.000000D+00 E= 1.560960D+00
MO Center= 1.4D+00, 3.6D-01, -3.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.764449 3 C s 39 -14.648520 2 C s
97 -11.763153 4 C s 126 10.478296 5 C s
10 10.374725 1 C s 221 -9.216897 8 C s
155 -7.294611 6 C s 14 -6.014981 1 C s
69 -5.804934 3 C px 99 -4.861399 4 C py
Vector 195 Occ=0.000000D+00 E= 1.593367D+00
MO Center= 1.3D+00, 1.1D+00, 6.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 7.262633 8 C s 283 -4.954778 10 O s
69 4.252983 3 C px 68 -3.947732 3 C s
222 3.564187 8 C px 235 -3.470233 8 C dxx
217 -3.222778 8 C s 41 -3.132528 2 C py
254 -2.980535 9 O s 130 2.813583 5 C s
Vector 196 Occ=0.000000D+00 E= 1.653659D+00
MO Center= 1.0D-01, 6.5D-01, -7.1D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.135757 3 C s 130 -8.391500 5 C s
225 -6.351258 8 C s 160 4.835299 6 C px
70 3.504724 3 C py 159 3.511792 6 C s
45 3.409434 2 C py 102 -3.358692 4 C px
97 3.293685 4 C s 221 -2.998569 8 C s
Vector 197 Occ=0.000000D+00 E= 1.659673D+00
MO Center= 6.1D-01, 7.3D-01, -1.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.684976 3 C s 130 -7.759702 5 C s
68 7.590851 3 C s 39 -4.432635 2 C s
45 3.899857 2 C py 10 3.595047 1 C s
97 -3.465496 4 C s 160 3.427540 6 C px
41 3.171680 2 C py 15 -2.723071 1 C px
Vector 198 Occ=0.000000D+00 E= 1.674881D+00
MO Center= 6.3D-01, 5.9D-01, -3.0D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.788922 2 C s 130 -5.937509 5 C s
14 5.833348 1 C s 68 -4.813715 3 C s
98 -4.682507 4 C px 10 -4.342541 1 C s
69 4.259876 3 C px 126 -4.275324 5 C s
155 4.065171 6 C s 70 -4.010990 3 C py
Vector 199 Occ=0.000000D+00 E= 1.696627D+00
MO Center= -2.8D-01, 2.3D-01, -8.0D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.056962 3 C s 14 -7.090968 1 C s
155 -5.097700 6 C s 103 -4.013894 4 C py
99 -3.898909 4 C py 131 -3.441331 5 C px
321 -3.295101 13 H s 160 3.144630 6 C px
70 -3.117350 3 C py 161 2.908052 6 C py
Vector 200 Occ=0.000000D+00 E= 1.756125D+00
MO Center= 2.0D+00, 9.6D-01, 2.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.967632 3 C s 97 -4.797480 4 C s
70 -3.660283 3 C py 155 -3.142598 6 C s
99 -2.876361 4 C py 126 2.877027 5 C s
40 2.747563 2 C px 10 2.700038 1 C s
250 -2.326094 9 O s 225 -2.126666 8 C s
Vector 201 Occ=0.000000D+00 E= 1.790860D+00
MO Center= -1.8D+00, -1.8D+00, 1.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -15.172985 7 Cl s 180 14.880561 7 Cl s
155 8.628979 6 C s 97 8.363489 4 C s
126 -7.509885 5 C s 132 -7.515005 5 C py
43 6.583535 2 C s 225 5.130270 8 C s
10 -5.064915 1 C s 209 -4.950687 7 Cl dyy
Vector 202 Occ=0.000000D+00 E= 1.813599D+00
MO Center= -4.3D-01, -2.1D-01, 3.3D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.984042 3 C s 196 -3.655648 7 Cl s
170 -3.240241 6 C dxy 141 3.112464 5 C dxy
97 3.096917 4 C s 180 2.853736 7 Cl s
14 -2.610850 1 C s 112 2.608796 4 C dxy
221 -2.475128 8 C s 114 2.325796 4 C dyy
Vector 203 Occ=0.000000D+00 E= 1.848416D+00
MO Center= 2.3D+00, 4.3D-01, -3.7D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 3.188407 8 C s 235 -2.941962 8 C dxx
250 2.706257 9 O s 14 -2.374020 1 C s
217 -2.371010 8 C s 239 -2.190702 8 C dyz
127 -2.178121 5 C px 98 -2.127606 4 C px
159 -2.053032 6 C s 238 -1.960389 8 C dyy
Vector 204 Occ=0.000000D+00 E= 1.924335D+00
MO Center= -4.0D-01, 3.5D-01, -4.5D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.632031 3 C py 97 5.182604 4 C s
155 -4.256198 6 C s 14 -3.988979 1 C s
12 -3.510340 1 C py 10 3.482451 1 C s
157 -3.038333 6 C py 83 2.899530 3 C dxy
99 2.909897 4 C py 40 -2.810138 2 C px
Vector 205 Occ=0.000000D+00 E= 1.961794D+00
MO Center= -1.5D-01, 2.7D-01, 3.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.790699 2 C s 130 -4.334905 5 C s
114 3.191056 4 C dyy 69 2.974533 3 C px
196 2.943154 7 Cl s 170 2.884415 6 C dxy
14 2.707774 1 C s 27 -2.575459 1 C dyy
320 -2.575823 13 H s 151 2.469748 6 C s
Vector 206 Occ=0.000000D+00 E= 1.976065D+00
MO Center= -1.0D+00, 1.3D+00, -3.5D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.182336 1 C s 39 -8.176259 2 C s
155 -5.148598 6 C s 25 4.823817 1 C dxy
54 4.789251 2 C dxy 40 3.788276 2 C px
69 -3.654352 3 C px 170 3.190612 6 C dxy
225 -2.811646 8 C s 112 2.771744 4 C dxy
Vector 207 Occ=0.000000D+00 E= 1.981607D+00
MO Center= 1.1D-01, 4.9D-01, -5.5D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 5.328018 7 Cl s 196 -5.175636 7 Cl s
43 4.113268 2 C s 53 3.297935 2 C dxx
85 -3.232958 3 C dyy 97 -3.238123 4 C s
126 3.193505 5 C s 159 -2.938284 6 C s
132 -2.781452 5 C py 225 2.535585 8 C s
Vector 208 Occ=0.000000D+00 E= 2.007557D+00
MO Center= -5.3D-01, -3.2D-01, 2.3D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.503866 3 C s 320 6.166671 13 H s
169 -6.010441 6 C dxx 196 -5.992078 7 Cl s
330 5.376612 14 H s 72 4.937735 3 C s
97 -4.932813 4 C s 112 4.889119 4 C dxy
111 -4.722120 4 C dxx 93 -4.658686 4 C s
Vector 209 Occ=0.000000D+00 E= 2.049013D+00
MO Center= 1.9D+00, 5.1D-01, -1.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 2.484005 8 C s 10 2.365456 1 C s
39 -2.342727 2 C s 159 -2.250653 6 C s
237 -2.171085 8 C dxz 43 2.062159 2 C s
126 1.986612 5 C s 196 -1.975179 7 Cl s
180 1.814476 7 Cl s 72 -1.759858 3 C s
Vector 210 Occ=0.000000D+00 E= 2.104081D+00
MO Center= -6.6D-01, 1.2D-01, 6.7D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.398231 5 C s 155 -7.788598 6 C s
10 7.359742 1 C s 97 -6.496201 4 C s
141 -6.469515 5 C dxy 39 -5.822977 2 C s
330 -5.343985 14 H s 156 -5.289317 6 C px
35 -5.192179 2 C s 69 -5.169074 3 C px
Vector 211 Occ=0.000000D+00 E= 2.173643D+00
MO Center= 7.5D-01, 6.2D-01, -2.9D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 -7.361205 4 C dxy 54 7.004275 2 C dxy
25 6.092868 1 C dxy 72 -5.895952 3 C s
310 -5.908663 12 H s 39 -5.407642 2 C s
68 5.264940 3 C s 82 -5.182575 3 C dxx
225 5.190374 8 C s 10 4.832420 1 C s
Vector 212 Occ=0.000000D+00 E= 2.215302D+00
MO Center= 1.2D+00, 6.3D-01, -1.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -5.232995 3 C s 6 5.038402 1 C s
69 -4.555294 3 C px 27 4.425446 1 C dyy
300 -4.267038 11 H s 169 -3.936865 6 C dxx
221 3.885999 8 C s 85 3.833293 3 C dyy
112 -3.594100 4 C dxy 151 -3.499259 6 C s
Vector 213 Occ=0.000000D+00 E= 2.228705D+00
MO Center= 1.1D+00, 7.1D-01, 6.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 6.731971 11 H s 25 6.620328 1 C dxy
10 6.296281 1 C s 39 -5.298376 2 C s
27 -4.910257 1 C dyy 54 4.733886 2 C dxy
169 4.743560 6 C dxx 310 -4.681768 12 H s
330 -4.502065 14 H s 155 -4.446320 6 C s
Vector 214 Occ=0.000000D+00 E= 2.259418D+00
MO Center= -3.8D-01, -5.3D-01, 2.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 5.423555 11 H s 25 5.278788 1 C dxy
10 4.337268 1 C s 169 3.939706 6 C dxx
27 -3.879561 1 C dyy 330 -3.811833 14 H s
340 3.771320 15 H s 310 -3.621328 12 H s
54 3.407000 2 C dxy 6 -3.311067 1 C s
Vector 215 Occ=0.000000D+00 E= 2.262338D+00
MO Center= -2.1D-02, -4.1D-01, 3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 5.169002 15 H s 300 4.193443 11 H s
25 4.108027 1 C dxy 68 -3.810597 3 C s
279 -3.357933 10 O s 169 3.082321 6 C dxx
14 -3.043370 1 C s 330 -2.991254 14 H s
27 -2.958256 1 C dyy 222 -2.940620 8 C px
Vector 216 Occ=0.000000D+00 E= 2.323791D+00
MO Center= 1.6D+00, 6.2D-01, 2.4D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 8.704058 10 O s 340 -4.525339 15 H s
280 -4.180741 10 O px 83 3.243622 3 C dxy
236 3.216313 8 C dxy 10 3.021537 1 C s
68 2.959607 3 C s 114 -2.255425 4 C dyy
239 -2.181260 8 C dyz 69 2.133405 3 C px
Vector 217 Occ=0.000000D+00 E= 2.350067D+00
MO Center= -1.8D+00, -2.1D+00, 1.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 1.640481 7 Cl dxz 279 -1.567182 10 O s
10 -1.314082 1 C s 39 1.165241 2 C s
130 -1.145184 5 C s 236 -1.101971 8 C dxy
208 -1.089175 7 Cl dxz 83 -0.947429 3 C dxy
68 -0.903430 3 C s 340 0.907825 15 H s
Vector 218 Occ=0.000000D+00 E= 2.381106D+00
MO Center= 1.7D+00, 1.1D+00, 2.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 8.907779 10 O s 39 8.164118 2 C s
310 7.206068 12 H s 56 -6.609585 2 C dyy
10 -6.550112 1 C s 25 -6.467794 1 C dxy
300 -6.090631 11 H s 54 -5.695070 2 C dxy
35 -4.603507 2 C s 82 4.474307 3 C dxx
Vector 219 Occ=0.000000D+00 E= 2.405219D+00
MO Center= -1.6D+00, -2.0D+00, 1.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.403581 3 C s 300 -3.386090 11 H s
25 -3.300119 1 C dxy 169 -2.912555 6 C dxx
330 2.794853 14 H s 130 -2.684987 5 C s
126 -2.637942 5 C s 39 2.567835 2 C s
27 2.496031 1 C dyy 157 -2.430168 6 C py
Vector 220 Occ=0.000000D+00 E= 2.419603D+00
MO Center= -1.9D+00, -2.0D+00, 1.6D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.319919 5 C s 126 3.441271 5 C s
98 3.267658 4 C px 70 2.677698 3 C py
279 -2.308969 10 O s 161 2.281024 6 C py
225 -2.279975 8 C s 320 -1.734272 13 H s
99 1.695987 4 C py 102 1.684418 4 C px
Vector 221 Occ=0.000000D+00 E= 2.481924D+00
MO Center= -2.0D+00, -2.3D+00, 1.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 1.719470 7 Cl dyz 210 -1.533026 7 Cl dyz
202 0.816993 7 Cl dxz 208 -0.728676 7 Cl dxz
225 0.692010 8 C s 144 -0.615543 5 C dyz
72 -0.568606 3 C s 221 0.554343 8 C s
129 0.491342 5 C pz 130 0.474918 5 C s
Vector 222 Occ=0.000000D+00 E= 2.562951D+00
MO Center= 2.4D+00, 2.4D-02, -5.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 11.043233 9 O s 217 -4.400815 8 C s
223 3.472481 8 C py 251 -3.390072 9 O px
252 3.255600 9 O py 39 3.029968 2 C s
222 -2.945005 8 C px 224 2.830379 8 C pz
283 -2.813682 10 O s 68 -2.643548 3 C s
Vector 223 Occ=0.000000D+00 E= 2.572193D+00
MO Center= 2.2D+00, 6.4D-01, -1.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 2.982131 9 O s 72 2.724326 3 C s
221 -2.493448 8 C s 340 -2.405308 15 H s
235 -2.386500 8 C dxx 44 -2.324109 2 C px
159 -2.114819 6 C s 14 -2.051924 1 C s
279 2.004521 10 O s 225 1.958402 8 C s
Vector 224 Occ=0.000000D+00 E= 2.617088D+00
MO Center= -7.6D-01, 3.4D-01, -1.7D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.304555 4 C s 250 2.075964 9 O s
68 -1.435500 3 C s 126 -1.385120 5 C s
283 -0.989466 10 O s 223 0.983321 8 C py
72 -0.966330 3 C s 224 0.927683 8 C pz
127 -0.902164 5 C px 251 -0.817946 9 O px
Vector 225 Occ=0.000000D+00 E= 2.627620D+00
MO Center= -1.6D+00, -1.8D+00, 1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.466853 5 C s 155 -6.888231 6 C s
10 6.267438 1 C s 97 -6.177391 4 C s
68 4.973418 3 C s 39 -4.862895 2 C s
180 -4.455902 7 Cl s 169 4.113108 6 C dxx
330 -3.837054 14 H s 112 -3.111206 4 C dxy
Vector 226 Occ=0.000000D+00 E= 2.635023D+00
MO Center= -1.4D+00, -1.7D+00, 1.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.621279 4 C s 155 -6.534866 6 C s
127 -5.411489 5 C px 10 3.438006 1 C s
39 -2.755091 2 C s 98 -2.366358 4 C px
70 2.158465 3 C py 68 -2.083400 3 C s
128 2.093517 5 C py 225 1.999126 8 C s
Vector 227 Occ=0.000000D+00 E= 2.715236D+00
MO Center= 1.8D+00, 1.2D+00, 3.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.175346 3 C s 279 2.871763 10 O s
97 -2.573670 4 C s 221 2.399253 8 C s
235 -1.836215 8 C dxx 283 -1.811063 10 O s
222 1.600727 8 C px 127 1.412123 5 C px
239 1.401001 8 C dyz 130 -1.306430 5 C s
Vector 228 Occ=0.000000D+00 E= 2.771970D+00
MO Center= -1.3D+00, 5.1D-01, 5.9D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.231435 1 C pz 125 -1.166605 5 C pz
5 -0.912464 1 C pz 121 0.846518 5 C pz
173 -0.740300 6 C dyz 221 0.658244 8 C s
133 -0.557272 5 C pz 129 0.497691 5 C pz
55 0.438045 2 C dxz 39 -0.434207 2 C s
Vector 229 Occ=0.000000D+00 E= 2.790613D+00
MO Center= -1.3D+00, 4.5D-01, 1.6D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 1.402246 6 C pz 150 -1.019574 6 C pz
10 0.773194 1 C s 38 -0.740238 2 C pz
39 -0.727673 2 C s 96 -0.709017 4 C pz
155 -0.704626 6 C s 283 0.678417 10 O s
221 -0.666110 8 C s 73 -0.600928 3 C px
Vector 230 Occ=0.000000D+00 E= 2.817332D+00
MO Center= -1.6D+00, 7.3D-01, 8.1D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 5.512187 11 H s 69 3.454770 3 C px
14 2.892786 1 C s 27 -2.775412 1 C dyy
25 2.680988 1 C dxy 141 -2.671352 5 C dxy
159 2.633960 6 C s 112 -2.545189 4 C dxy
6 -2.446046 1 C s 143 -2.441425 5 C dyy
Vector 231 Occ=0.000000D+00 E= 2.869347D+00
MO Center= 2.6D-01, 4.8D-01, 2.6D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 2.134833 12 H s 56 -1.387035 2 C dyy
236 -1.341682 8 C dxy 35 -1.209315 2 C s
83 -1.208916 3 C dxy 237 -1.158733 8 C dxz
16 1.110284 1 C py 279 1.068243 10 O s
180 -1.058572 7 Cl s 72 1.009609 3 C s
Vector 232 Occ=0.000000D+00 E= 2.881285D+00
MO Center= -1.1D-03, 3.7D-01, -2.3D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 2.222844 12 H s 180 -2.011178 7 Cl s
127 -1.810079 5 C px 141 1.624784 5 C dxy
330 1.628778 14 H s 169 -1.568429 6 C dxx
191 -1.447119 7 Cl py 97 1.329917 4 C s
41 -1.302177 2 C py 320 -1.281077 13 H s
Vector 233 Occ=0.000000D+00 E= 2.908251D+00
MO Center= -4.0D-01, 2.4D-01, -2.1D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 2.357851 5 C dxy 310 2.170230 12 H s
180 -1.998015 7 Cl s 191 -1.855101 7 Cl py
143 1.755211 5 C dyy 169 -1.519766 6 C dxx
41 -1.485106 2 C py 225 1.479701 8 C s
43 1.466249 2 C s 128 -1.383941 5 C py
Vector 234 Occ=0.000000D+00 E= 2.929998D+00
MO Center= 1.3D+00, 5.7D-01, -1.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.483136 1 C s 130 -4.191003 5 C s
74 -2.324672 3 C py 70 2.132835 3 C py
40 -1.919618 2 C px 16 -1.831359 1 C py
103 1.583753 4 C py 98 1.529118 4 C px
132 -1.534400 5 C py 220 1.456444 8 C pz
Vector 235 Occ=0.000000D+00 E= 2.985597D+00
MO Center= -1.1D+00, 7.6D-01, -1.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.501841 6 C s 330 5.525846 14 H s
156 4.747531 6 C px 39 -4.256949 2 C s
41 3.566284 2 C py 69 -3.242626 3 C px
68 3.128385 3 C s 169 -3.080863 6 C dxx
310 -3.084745 12 H s 151 -2.833961 6 C s
Vector 236 Occ=0.000000D+00 E= 3.011242D+00
MO Center= -5.9D-01, -1.5D-01, 2.2D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.987593 4 C s 99 3.922500 4 C py
320 3.373475 13 H s 126 -2.736037 5 C s
98 -2.676796 4 C px 10 2.530354 1 C s
128 -2.391287 5 C py 39 -2.358961 2 C s
93 -2.214562 4 C s 180 -2.051593 7 Cl s
Vector 237 Occ=0.000000D+00 E= 3.020790D+00
MO Center= -6.5D-02, 2.6D-01, -3.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.449405 4 C s 10 4.004210 1 C s
320 3.651878 13 H s 99 3.102874 4 C py
39 -2.777949 2 C s 130 -2.557609 5 C s
93 -2.477159 4 C s 300 2.486919 11 H s
310 -2.458122 12 H s 72 2.167581 3 C s
Vector 238 Occ=0.000000D+00 E= 3.061278D+00
MO Center= -2.6D-01, 5.2D-01, 1.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -2.436191 10 O s 225 2.323607 8 C s
221 1.692600 8 C s 130 1.604427 5 C s
68 -1.506565 3 C s 279 1.509412 10 O s
10 1.448296 1 C s 72 -1.390799 3 C s
97 1.285964 4 C s 155 -1.225130 6 C s
Vector 239 Occ=0.000000D+00 E= 3.100449D+00
MO Center= -3.4D-01, 6.4D-01, -2.2D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -2.091807 5 C s 39 1.999241 2 C s
155 1.702154 6 C s 10 -1.495500 1 C s
320 1.485094 13 H s 112 1.242558 4 C dxy
128 -1.185700 5 C py 114 -1.132154 4 C dyy
82 1.104077 3 C dxx 141 1.105542 5 C dxy
Vector 240 Occ=0.000000D+00 E= 3.128725D+00
MO Center= -5.5D-01, 5.8D-01, -3.1D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.579649 5 C s 320 -1.264920 13 H s
39 -1.199037 2 C s 67 -1.028101 3 C pz
141 -0.936975 5 C dxy 112 -0.930419 4 C dxy
128 0.821406 5 C py 125 -0.814415 5 C pz
97 -0.782457 4 C s 114 0.782457 4 C dyy
Vector 241 Occ=0.000000D+00 E= 3.149929D+00
MO Center= 2.1D+00, 5.5D-01, -1.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 -6.476199 10 O s 250 6.415907 9 O s
283 3.528469 10 O s 254 -2.128685 9 O s
267 -1.924252 9 O dyy 269 -1.933154 9 O dzz
298 1.812925 10 O dzz 264 -1.772801 9 O dxx
293 1.749995 10 O dxx 227 -1.712704 8 C py
Vector 242 Occ=0.000000D+00 E= 3.176325D+00
MO Center= 3.1D-01, 2.9D-01, -1.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 5.488467 9 O s 97 -4.140264 4 C s
126 3.944995 5 C s 225 3.684364 8 C s
159 -2.902137 6 C s 69 -2.598952 3 C px
43 2.489876 2 C s 68 2.497820 3 C s
39 -2.309299 2 C s 141 -2.274994 5 C dxy
Vector 243 Occ=0.000000D+00 E= 3.197966D+00
MO Center= -2.8D-01, 3.2D-01, -1.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.767198 5 C s 97 -4.382209 4 C s
250 -4.082340 9 O s 69 -2.917713 3 C px
225 -2.860648 8 C s 68 2.654589 3 C s
300 -2.616391 11 H s 99 -2.599364 4 C py
10 2.517744 1 C s 98 1.808932 4 C px
Vector 244 Occ=0.000000D+00 E= 3.204100D+00
MO Center= 1.0D+00, 6.2D-01, 9.9D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 3.419002 10 O s 97 3.283538 4 C s
283 -2.492772 10 O s 10 -2.381265 1 C s
221 2.337012 8 C s 225 1.941222 8 C s
127 -1.847394 5 C px 72 -1.827624 3 C s
300 -1.548764 11 H s 159 -1.463242 6 C s
Vector 245 Occ=0.000000D+00 E= 3.218661D+00
MO Center= -3.2D-01, 4.3D-01, -7.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.241715 6 C s 39 5.181223 2 C s
97 5.067035 4 C s 10 -4.969414 1 C s
69 3.137257 3 C px 68 -2.855998 3 C s
41 -2.400107 2 C py 99 2.203475 4 C py
250 -2.178317 9 O s 12 2.105772 1 C py
Vector 246 Occ=0.000000D+00 E= 3.246567D+00
MO Center= 4.1D-01, 6.9D-01, -7.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.647540 4 C s 10 -2.871999 1 C s
68 -1.834791 3 C s 310 1.786664 12 H s
41 -1.729115 2 C py 126 1.618841 5 C s
225 -1.578819 8 C s 128 1.468615 5 C py
157 1.459725 6 C py 72 1.445007 3 C s
Vector 247 Occ=0.000000D+00 E= 3.287165D+00
MO Center= -5.5D-01, 8.7D-01, -1.6D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.665341 3 C s 279 1.967156 10 O s
97 -1.616961 4 C s 126 -1.222166 5 C s
69 -1.161029 3 C px 99 -1.134931 4 C py
155 -0.955189 6 C s 130 0.863853 5 C s
10 0.850461 1 C s 20 0.810315 1 C dxz
Vector 248 Occ=0.000000D+00 E= 3.297685D+00
MO Center= -2.6D-01, 1.5D-01, -4.9D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.381869 1 C s 221 -1.645414 8 C s
72 1.372933 3 C s 97 -1.357755 4 C s
39 -0.999149 2 C s 310 -0.946187 12 H s
250 -0.928240 9 O s 41 0.911158 2 C py
40 0.867552 2 C px 68 0.819364 3 C s
Vector 249 Occ=0.000000D+00 E= 3.314938D+00
MO Center= -3.2D-01, 4.3D-01, -1.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.154552 1 C s 72 4.302639 3 C s
97 -4.030534 4 C s 14 -3.239778 1 C s
221 -3.054166 8 C s 68 2.788888 3 C s
16 2.170059 1 C py 155 -2.147447 6 C s
39 -1.929886 2 C s 99 -1.727255 4 C py
Vector 250 Occ=0.000000D+00 E= 3.337831D+00
MO Center= -5.1D-01, 3.3D-01, -2.3D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.397665 3 C s 72 -3.435768 3 C s
126 -3.049579 5 C s 279 2.671592 10 O s
130 1.972651 5 C s 39 1.731660 2 C s
155 -1.663508 6 C s 99 -1.411323 4 C py
132 1.314577 5 C py 196 1.252094 7 Cl s
Vector 251 Occ=0.000000D+00 E= 3.343702D+00
MO Center= -9.5D-01, 8.6D-01, -2.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.115013 1 C s 97 -8.471605 4 C s
130 4.384079 5 C s 155 -4.100023 6 C s
156 -3.496392 6 C px 70 -3.408134 3 C py
40 2.727901 2 C px 72 -2.713688 3 C s
126 2.627689 5 C s 128 2.433616 5 C py
Vector 252 Occ=0.000000D+00 E= 3.348574D+00
MO Center= -3.5D-01, 4.7D-01, -3.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.764431 3 C s 72 -4.574745 3 C s
39 4.141197 2 C s 126 -3.841335 5 C s
130 2.897233 5 C s 10 -2.833086 1 C s
155 -2.249167 6 C s 11 -2.066822 1 C px
330 1.962329 14 H s 99 -1.821129 4 C py
Vector 253 Occ=0.000000D+00 E= 3.360373D+00
MO Center= 2.5D-02, 6.6D-01, -6.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.056868 2 C s 68 -8.013895 3 C s
155 6.786120 6 C s 126 -4.851398 5 C s
10 -4.746374 1 C s 41 -3.990239 2 C py
72 -3.323191 3 C s 12 3.268651 1 C py
300 -2.736898 11 H s 69 2.532280 3 C px
Vector 254 Occ=0.000000D+00 E= 3.401298D+00
MO Center= -8.5D-01, 7.0D-01, -2.7D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.341167 6 C s 72 4.545248 3 C s
156 3.633512 6 C px 10 -3.097060 1 C s
330 2.914477 14 H s 69 -2.852236 3 C px
160 2.746410 6 C px 39 2.643813 2 C s
126 -2.592799 5 C s 151 -2.472293 6 C s
Vector 255 Occ=0.000000D+00 E= 3.411872D+00
MO Center= 2.9D-01, 6.6D-01, -7.2D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.650267 1 C s 39 -5.361981 2 C s
68 5.355004 3 C s 155 -5.328809 6 C s
12 -2.640843 1 C py 126 2.527637 5 C s
156 -2.442970 6 C px 221 -2.189952 8 C s
310 -2.061227 12 H s 41 1.957757 2 C py
Vector 256 Occ=0.000000D+00 E= 3.442986D+00
MO Center= 1.9D-01, 5.0D-01, -5.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.952558 5 C s 155 -6.165468 6 C s
68 5.057255 3 C s 221 -4.504531 8 C s
97 -3.688140 4 C s 279 -2.777396 10 O s
156 -2.748324 6 C px 12 -2.571824 1 C py
128 2.377564 5 C py 10 2.352968 1 C s
Vector 257 Occ=0.000000D+00 E= 3.447783D+00
MO Center= -1.7D-01, 6.0D-01, -4.8D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.089421 2 C s 10 -6.366824 1 C s
68 -5.251995 3 C s 155 5.181801 6 C s
12 3.489573 1 C py 41 -2.889696 2 C py
126 -2.692056 5 C s 156 2.495926 6 C px
35 -2.442452 2 C s 300 -2.171139 11 H s
Vector 258 Occ=0.000000D+00 E= 3.467524D+00
MO Center= 5.3D-01, 5.6D-01, -1.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 4.795814 3 C py 97 4.796608 4 C s
39 -3.933801 2 C s 126 -3.453060 5 C s
279 2.999236 10 O s 72 -2.631668 3 C s
155 2.355165 6 C s 223 -1.948911 8 C py
99 1.917658 4 C py 130 1.525866 5 C s
Vector 259 Occ=0.000000D+00 E= 3.475786D+00
MO Center= -2.8D-02, 5.6D-01, -4.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.951123 1 C s 130 -4.512341 5 C s
279 4.181682 10 O s 250 -4.118087 9 O s
132 -3.582771 5 C py 68 3.418979 3 C s
155 -3.199355 6 C s 12 -3.159391 1 C py
54 -3.025118 2 C dxy 74 -2.964385 3 C py
Vector 260 Occ=0.000000D+00 E= 3.506742D+00
MO Center= -1.9D-01, 6.1D-01, -4.6D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.132516 3 C s 155 -4.150898 6 C s
10 3.463869 1 C s 221 -3.437325 8 C s
14 -3.355074 1 C s 126 2.790119 5 C s
68 2.665272 3 C s 130 -2.667163 5 C s
279 2.186945 10 O s 41 1.798456 2 C py
Vector 261 Occ=0.000000D+00 E= 3.528193D+00
MO Center= -1.4D-01, 5.2D-01, -5.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.867529 5 C s 155 -5.376992 6 C s
221 -4.758272 8 C s 68 4.307393 3 C s
97 -3.801237 4 C s 128 3.695794 5 C py
156 -2.874844 6 C px 130 2.560286 5 C s
72 -2.449350 3 C s 300 2.264513 11 H s
Vector 262 Occ=0.000000D+00 E= 3.537611D+00
MO Center= -6.7D-01, 9.4D-01, -9.5D-04, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.634178 3 C s 130 -3.101007 5 C s
40 1.985902 2 C px 126 -1.960882 5 C s
45 1.759026 2 C py 128 -1.647847 5 C py
70 -1.634255 3 C py 54 -1.496569 2 C dxy
225 -1.358597 8 C s 10 1.321438 1 C s
Vector 263 Occ=0.000000D+00 E= 3.556490D+00
MO Center= -4.8D-01, 6.7D-01, -3.8D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.839091 4 C s 10 -2.326425 1 C s
68 -2.202440 3 C s 72 -2.170556 3 C s
69 1.928369 3 C px 155 1.784192 6 C s
126 -1.636316 5 C s 39 1.523811 2 C s
40 -1.403526 2 C px 130 1.358002 5 C s
Vector 264 Occ=0.000000D+00 E= 3.568523D+00
MO Center= -1.8D-01, 4.1D-01, -2.0D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 3.897559 10 O s 39 3.808487 2 C s
69 3.806347 3 C px 250 -3.490326 9 O s
10 -2.711905 1 C s 97 2.687542 4 C s
223 -2.140909 8 C py 224 -1.944518 8 C pz
72 -1.822392 3 C s 222 1.706586 8 C px
Vector 265 Occ=0.000000D+00 E= 3.574213D+00
MO Center= -4.4D-01, 4.5D-01, -2.2D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.633365 4 C s 68 -3.875483 3 C s
330 3.035804 14 H s 126 -2.786427 5 C s
99 2.622906 4 C py 39 2.540258 2 C s
69 2.349732 3 C px 169 -2.081063 6 C dxx
221 -2.017907 8 C s 112 1.936584 4 C dxy
Vector 266 Occ=0.000000D+00 E= 3.606296D+00
MO Center= -1.5D-02, 5.4D-01, -1.8D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.734153 2 C s 97 9.262865 4 C s
68 -9.164680 3 C s 10 -9.053710 1 C s
69 8.311353 3 C px 126 -8.301800 5 C s
155 6.796490 6 C s 41 -4.530678 2 C py
99 4.305608 4 C py 300 -4.292222 11 H s
Vector 267 Occ=0.000000D+00 E= 3.615534D+00
MO Center= -1.3D-01, 2.8D-01, -4.7D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.328002 5 C s 155 -3.340492 6 C s
39 -3.005080 2 C s 10 2.957203 1 C s
279 2.532138 10 O s 68 2.508362 3 C s
97 -2.481506 4 C s 250 -1.881435 9 O s
237 -1.624248 8 C dxz 300 1.569317 11 H s
Vector 268 Occ=0.000000D+00 E= 3.660363D+00
MO Center= 7.9D-01, 7.5D-01, -4.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.185575 2 C s 68 -5.041360 3 C s
72 -3.468758 3 C s 97 3.040935 4 C s
126 -2.979892 5 C s 221 -2.830697 8 C s
10 -2.287251 1 C s 250 2.276070 9 O s
225 2.136919 8 C s 41 -1.863709 2 C py
Vector 269 Occ=0.000000D+00 E= 3.694505D+00
MO Center= -2.8D-02, 5.0D-01, -6.4D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.815319 6 C s 221 -2.768701 8 C s
126 -2.327839 5 C s 10 -1.801011 1 C s
84 1.804901 3 C dxz 69 1.744113 3 C px
97 1.502377 4 C s 35 -1.459047 2 C s
53 -1.411912 2 C dxx 310 1.330273 12 H s
Vector 270 Occ=0.000000D+00 E= 3.700558D+00
MO Center= -5.7D-03, 4.3D-01, 7.4D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.128175 6 C s 10 -4.474375 1 C s
69 4.271536 3 C px 39 3.296849 2 C s
221 -3.203456 8 C s 126 -3.163028 5 C s
111 -2.771687 4 C dxx 93 -2.663525 4 C s
320 2.670773 13 H s 72 2.408196 3 C s
Vector 271 Occ=0.000000D+00 E= 3.730413D+00
MO Center= -1.2D-01, 8.1D-01, 2.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 4.763022 8 C s 159 -4.422858 6 C s
130 -4.092040 5 C s 43 3.395274 2 C s
161 -3.187889 6 C py 15 -3.131893 1 C px
11 2.724051 1 C px 16 -2.649387 1 C py
10 2.155955 1 C s 64 -2.084614 3 C s
Vector 272 Occ=0.000000D+00 E= 3.737807D+00
MO Center= -4.8D-01, 6.6D-01, -4.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.666439 6 C s 39 8.599199 2 C s
68 -7.212115 3 C s 126 -7.247674 5 C s
10 -6.776005 1 C s 97 6.255256 4 C s
69 5.902151 3 C px 41 -5.594828 2 C py
14 -4.070310 1 C s 156 3.694455 6 C px
Vector 273 Occ=0.000000D+00 E= 3.745247D+00
MO Center= 2.8D-01, 6.6D-01, -2.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 3.003157 11 H s 310 -2.977622 12 H s
130 2.890676 5 C s 97 -2.826883 4 C s
69 -2.649193 3 C px 70 -2.463452 3 C py
35 2.346500 2 C s 56 2.160217 2 C dyy
24 -1.881375 1 C dxx 279 -1.887368 10 O s
Vector 274 Occ=0.000000D+00 E= 3.760778D+00
MO Center= 3.2D-01, 5.0D-01, -5.8D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.348097 1 C s 44 3.304959 2 C px
72 -3.196168 3 C s 225 -2.777300 8 C s
221 -2.477755 8 C s 159 2.431771 6 C s
126 -2.296718 5 C s 56 -2.274793 2 C dyy
35 -2.028388 2 C s 127 -1.935136 5 C px
Vector 275 Occ=0.000000D+00 E= 3.807620D+00
MO Center= 1.5D+00, 1.7D+00, 6.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.324703 2 C s 126 -2.165708 5 C s
155 2.068057 6 C s 250 -1.825068 9 O s
98 -1.708627 4 C px 130 -1.682748 5 C s
97 1.522111 4 C s 221 -1.513990 8 C s
225 -1.518246 8 C s 70 -1.476736 3 C py
Vector 276 Occ=0.000000D+00 E= 3.865816D+00
MO Center= 1.0D+00, 7.4D-01, -4.9D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -9.250147 5 C s 97 9.094943 4 C s
155 7.543978 6 C s 10 -6.998145 1 C s
68 -6.761631 3 C s 39 5.969533 2 C s
25 5.387804 1 C dxy 56 3.858415 2 C dyy
300 3.840879 11 H s 310 -3.858741 12 H s
Vector 277 Occ=0.000000D+00 E= 3.926376D+00
MO Center= -4.7D-01, 6.9D-01, -4.5D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.712243 5 C s 68 14.305573 3 C s
97 -13.353054 4 C s 155 -11.311245 6 C s
39 -11.090972 2 C s 10 9.408283 1 C s
25 -8.846207 1 C dxy 54 -6.585135 2 C dxy
156 -5.076560 6 C px 112 4.713967 4 C dxy
Vector 278 Occ=0.000000D+00 E= 3.938203D+00
MO Center= -1.7D+00, 1.4D+00, 2.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.007319 3 C s 126 3.836711 5 C s
39 -3.211622 2 C s 97 -2.986408 4 C s
155 -2.874039 6 C s 10 2.562038 1 C s
25 -2.359639 1 C dxy 112 1.634316 4 C dxy
156 -1.332121 6 C px 141 1.279689 5 C dxy
Vector 279 Occ=0.000000D+00 E= 3.949836D+00
MO Center= -1.8D-01, 6.6D-01, -4.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 2.955020 6 C dxy 159 -2.834872 6 C s
225 2.822530 8 C s 83 2.767862 3 C dxy
70 -2.659058 3 C py 54 -2.284720 2 C dxy
40 2.198830 2 C px 43 2.191384 2 C s
44 -1.939723 2 C px 111 1.893450 4 C dxx
Vector 280 Occ=0.000000D+00 E= 3.976687D+00
MO Center= -9.0D-01, 3.4D-01, 3.2D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.718286 6 C dxz 335 -0.704194 14 H pz
165 -0.662055 6 C dxz 338 0.656562 14 H pz
14 -0.647563 1 C s 325 0.646189 13 H pz
69 -0.625754 3 C px 159 -0.627080 6 C s
225 0.613618 8 C s 328 -0.609996 13 H pz
Vector 281 Occ=0.000000D+00 E= 3.984016D+00
MO Center= 3.1D-01, -1.0D-01, -1.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.015018 1 C dxy 68 -0.956335 3 C s
325 0.892002 13 H pz 40 0.882559 2 C px
155 0.842638 6 C s 41 -0.817677 2 C py
328 -0.799036 13 H pz 115 -0.738744 4 C dyz
130 0.721613 5 C s 70 -0.699278 3 C py
Vector 282 Occ=0.000000D+00 E= 3.998808D+00
MO Center= -9.9D-01, 1.9D+00, -6.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.025818 5 C s 155 -1.994164 6 C s
68 1.720613 3 C s 39 -1.701982 2 C s
25 -1.535669 1 C dxy 97 -1.470972 4 C s
41 1.291607 2 C py 69 -1.194830 3 C px
300 -0.973398 11 H s 10 0.854436 1 C s
Vector 283 Occ=0.000000D+00 E= 4.036503D+00
MO Center= -1.0D-02, 7.4D-01, -2.8D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.338048 3 C s 39 -5.728365 2 C s
97 -5.410551 4 C s 72 -4.268021 3 C s
225 2.770099 8 C s 130 2.734187 5 C s
10 2.578195 1 C s 54 2.519375 2 C dxy
126 2.357500 5 C s 35 2.185427 2 C s
Vector 284 Occ=0.000000D+00 E= 4.079848D+00
MO Center= -4.6D-01, 4.6D-01, 7.5D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.713258 1 C s 68 9.686948 3 C s
97 -9.650116 4 C s 155 -8.928669 6 C s
126 6.872337 5 C s 39 -6.747648 2 C s
300 4.411087 11 H s 6 -4.267758 1 C s
27 -3.958973 1 C dyy 64 -3.052308 3 C s
Vector 285 Occ=0.000000D+00 E= 4.082507D+00
MO Center= -7.9D-01, 1.4D+00, -2.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.381045 6 C s 126 -6.728565 5 C s
10 -5.708683 1 C s 97 4.821226 4 C s
330 4.401574 14 H s 169 -4.012196 6 C dxx
68 -3.611008 3 C s 310 -3.548251 12 H s
151 -3.317237 6 C s 156 3.166864 6 C px
Vector 286 Occ=0.000000D+00 E= 4.097497D+00
MO Center= -1.5D-01, 3.6D-01, 1.2D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.469893 2 C s 97 -4.951588 4 C s
169 -4.448239 6 C dxx 330 4.271918 14 H s
155 4.150948 6 C s 112 -3.399542 4 C dxy
151 -3.306653 6 C s 320 -3.282014 13 H s
56 -3.234963 2 C dyy 10 -3.008024 1 C s
Vector 287 Occ=0.000000D+00 E= 4.121770D+00
MO Center= 9.6D-02, 9.2D-01, 1.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.834978 1 C s 39 -9.143628 2 C s
126 6.521284 5 C s 155 -6.536319 6 C s
72 4.665123 3 C s 14 -3.930246 1 C s
112 3.493496 4 C dxy 35 3.214392 2 C s
68 3.191541 3 C s 320 3.014316 13 H s
Vector 288 Occ=0.000000D+00 E= 4.135055D+00
MO Center= 3.3D-01, 1.1D+00, 3.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.219955 5 C s 155 -2.942940 6 C s
93 2.514423 4 C s 320 -2.512130 13 H s
68 -2.485534 3 C s 122 -2.403750 5 C s
111 2.251604 4 C dxx 172 2.258341 6 C dyy
140 -2.166411 5 C dxx 39 2.099829 2 C s
Vector 289 Occ=0.000000D+00 E= 4.162061D+00
MO Center= 5.6D-01, 9.1D-01, 2.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 4.724687 3 C dxx 320 3.565009 13 H s
93 -3.153726 4 C s 114 -3.014487 4 C dyy
56 -2.932298 2 C dyy 111 -2.747842 4 C dxx
310 2.655014 12 H s 97 2.394891 4 C s
222 2.354635 8 C px 112 2.318948 4 C dxy
Vector 290 Occ=0.000000D+00 E= 4.177739D+00
MO Center= -3.1D-01, 2.4D-01, 4.6D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.781807 2 C s 70 -4.072711 3 C py
169 -3.768851 6 C dxx 126 -3.563130 5 C s
98 -3.518348 4 C px 330 3.075413 14 H s
143 3.002712 5 C dyy 99 -2.556430 4 C py
151 -2.495682 6 C s 114 -2.457276 4 C dyy
Vector 291 Occ=0.000000D+00 E= 4.216332D+00
MO Center= 1.7D+00, 1.7D+00, 6.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.098291 3 C s 130 -3.687786 5 C s
10 3.044492 1 C s 155 -2.589333 6 C s
126 2.221183 5 C s 102 -2.044719 4 C px
225 -2.002369 8 C s 222 1.924168 8 C px
341 1.837507 15 H s 83 -1.798633 3 C dxy
Vector 292 Occ=0.000000D+00 E= 4.271700D+00
MO Center= -1.6D+00, 7.2D-01, 1.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 -3.752800 1 C s 157 3.556302 6 C py
300 -3.556806 11 H s 6 3.510257 1 C s
169 -3.242536 6 C dxx 310 3.258294 12 H s
24 3.222274 1 C dxx 330 3.044147 14 H s
27 3.001825 1 C dyy 151 -2.907675 6 C s
Vector 293 Occ=0.000000D+00 E= 4.311723D+00
MO Center= -3.9D-01, 1.8D+00, -7.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 6.502552 2 C px 11 5.932994 1 C px
70 -5.081619 3 C py 10 5.029042 1 C s
157 4.624930 6 C py 126 3.386443 5 C s
68 -3.302035 3 C s 159 -3.196220 6 C s
39 -3.173685 2 C s 73 -2.490765 3 C px
Vector 294 Occ=0.000000D+00 E= 4.333202D+00
MO Center= -7.6D-01, 5.8D-01, -1.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -6.958606 2 C s 10 6.537751 1 C s
130 6.134518 5 C s 25 -6.083498 1 C dxy
54 -5.530473 2 C dxy 310 4.727429 12 H s
68 4.525020 3 C s 14 -4.469664 1 C s
300 -3.475912 11 H s 320 -3.235490 13 H s
Vector 295 Occ=0.000000D+00 E= 4.390388D+00
MO Center= -2.5D-01, -8.2D-02, -2.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 6.591218 3 C py 40 -5.219732 2 C px
127 5.193574 5 C px 98 5.128292 4 C px
157 -4.437245 6 C py 68 -4.218936 3 C s
99 3.969155 4 C py 126 3.724542 5 C s
11 -3.499777 1 C px 141 2.806118 5 C dxy
Vector 296 Occ=0.000000D+00 E= 4.479149D+00
MO Center= -3.8D-01, 2.8D-01, -2.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 5.021780 3 C dyy 6 4.959346 1 C s
112 -4.856370 4 C dxy 300 -4.374473 11 H s
35 -4.316527 2 C s 172 -4.325272 6 C dyy
53 -4.227233 2 C dxx 64 4.110684 3 C s
68 -3.980511 3 C s 24 3.953874 1 C dxx
Vector 297 Occ=0.000000D+00 E= 4.520991D+00
MO Center= 1.8D-02, 4.1D-01, -3.6D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.951392 3 C s 97 -7.262205 4 C s
330 -5.813151 14 H s 39 -5.714193 2 C s
112 5.715161 4 C dxy 72 -4.962114 3 C s
169 4.815932 6 C dxx 300 4.254947 11 H s
320 4.261114 13 H s 14 4.034223 1 C s
Vector 298 Occ=0.000000D+00 E= 4.599993D+00
MO Center= -1.8D+00, -1.9D+00, 1.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 11.746491 7 Cl s 196 -8.607455 7 Cl s
155 6.622230 6 C s 179 6.308011 7 Cl s
97 5.868921 4 C s 126 -5.788743 5 C s
206 -4.500940 7 Cl dxx 209 -4.483437 7 Cl dyy
68 -4.423890 3 C s 211 -4.421722 7 Cl dzz
Vector 299 Occ=0.000000D+00 E= 4.671272D+00
MO Center= -9.5D-01, 1.2D+00, -4.5D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.877518 2 C s 320 2.511214 13 H s
72 -2.150568 3 C s 10 2.021846 1 C s
155 2.012735 6 C s 300 -1.948510 11 H s
97 -1.858413 4 C s 112 1.777369 4 C dxy
68 -1.676010 3 C s 301 -1.600969 11 H s
Vector 300 Occ=0.000000D+00 E= 4.804772D+00
MO Center= -5.7D-01, 3.4D-01, -1.6D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 3.301138 7 Cl s 72 2.888237 3 C s
68 2.604230 3 C s 155 -2.502251 6 C s
310 -2.495505 12 H s 330 2.490923 14 H s
169 -2.099771 6 C dxx 130 -2.086501 5 C s
112 2.020442 4 C dxy 56 1.780722 2 C dyy
Vector 301 Occ=0.000000D+00 E= 4.927079D+00
MO Center= -4.6D-01, 6.0D-01, -4.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.503002 4 C dxy 97 -2.279114 4 C s
225 -2.270311 8 C s 320 2.113531 13 H s
25 -2.091938 1 C dxy 155 -1.962309 6 C s
180 1.956368 7 Cl s 73 1.800917 3 C px
141 1.761819 5 C dxy 39 -1.719610 2 C s
Vector 302 Occ=0.000000D+00 E= 5.023525D+00
MO Center= 2.7D+00, 1.6D+00, 5.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.279958 3 C s 14 -4.923560 1 C s
44 -3.650112 2 C px 130 -2.647287 5 C s
15 -2.130296 1 C px 225 1.902576 8 C s
103 -1.878048 4 C py 159 -1.881844 6 C s
102 -1.723232 4 C px 131 -1.470475 5 C px
Vector 303 Occ=0.000000D+00 E= 5.064745D+00
MO Center= 8.6D-02, -3.6D-02, -2.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.360503 5 C s 102 1.908504 4 C px
10 -1.740744 1 C s 160 1.474698 6 C px
39 1.459118 2 C s 123 -1.396075 5 C px
151 -1.395941 6 C s 152 -1.333980 6 C px
155 1.304082 6 C s 44 1.226054 2 C px
Vector 304 Occ=0.000000D+00 E= 5.082760D+00
MO Center= 5.8D-01, 6.3D-01, -3.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.433590 3 C s 130 -4.021721 5 C s
14 -2.317700 1 C s 102 -2.010851 4 C px
45 1.906534 2 C py 131 -1.670058 5 C px
160 1.401814 6 C px 225 -1.392565 8 C s
196 -1.369225 7 Cl s 132 -1.284761 5 C py
Vector 305 Occ=0.000000D+00 E= 5.094270D+00
MO Center= 1.1D+00, 1.6D-02, -2.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.268097 3 C s 83 -1.997172 3 C dxy
14 -1.828381 1 C s 103 -1.612802 4 C py
70 1.599008 3 C py 35 -1.496191 2 C s
66 1.338478 3 C py 95 1.289210 4 C py
130 -1.245217 5 C s 37 1.233513 2 C py
Vector 306 Occ=0.000000D+00 E= 5.164186D+00
MO Center= -1.2D+00, 1.5D+00, -6.1D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 4.541958 1 C dxy 169 3.850952 6 C dxx
54 3.785603 2 C dxy 300 3.564398 11 H s
27 -3.310368 1 C dyy 330 -2.960468 14 H s
6 -2.893294 1 C s 310 -2.809594 12 H s
56 2.792507 2 C dyy 97 2.662165 4 C s
Vector 307 Occ=0.000000D+00 E= 5.260193D+00
MO Center= 1.5D+00, 1.6D-01, -4.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 2.026532 8 C px 68 1.830864 3 C s
130 1.724887 5 C s 69 1.622744 3 C px
54 1.608686 2 C dxy 153 -1.519989 6 C py
123 1.462637 5 C px 170 -1.458411 6 C dxy
25 1.448208 1 C dxy 94 1.378406 4 C px
Vector 308 Occ=0.000000D+00 E= 5.278016D+00
MO Center= 4.8D-01, 4.2D-01, -2.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 3.717972 3 C dxy 66 -2.401837 3 C py
170 2.182634 6 C dxy 36 2.126476 2 C px
56 2.057515 2 C dyy 153 2.002101 6 C py
7 1.895165 1 C px 123 -1.855283 5 C px
27 -1.632251 1 C dyy 94 -1.542181 4 C px
Vector 309 Occ=0.000000D+00 E= 5.574484D+00
MO Center= 2.6D+00, 1.5D+00, 4.4D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 1.753679 10 O px 72 1.712474 3 C s
221 -1.707698 8 C s 217 1.440543 8 C s
250 -1.267811 9 O s 238 1.145569 8 C dyy
272 -1.149193 10 O px 130 -1.137696 5 C s
239 1.020984 8 C dyz 340 1.022963 15 H s
Vector 310 Occ=0.000000D+00 E= 6.011324D+00
MO Center= 2.6D+00, 1.1D+00, 2.0D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 -1.546639 8 C px 221 1.552127 8 C s
39 1.488320 2 C s 68 -1.469316 3 C s
72 -1.367002 3 C s 278 -1.162349 10 O pz
340 1.166087 15 H s 82 -1.131157 3 C dxx
112 -1.134449 4 C dxy 14 1.124625 1 C s
Vector 311 Occ=0.000000D+00 E= 6.358297D+00
MO Center= 2.7D+00, 5.3D-01, -2.9D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.150537 4 C s 219 2.049318 8 C py
236 2.014028 8 C dxy 217 -1.721218 8 C s
220 1.667164 8 C pz 237 1.554344 8 C dxz
70 1.518336 3 C py 250 1.509514 9 O s
248 1.405256 9 O py 235 -1.161076 8 C dxx
Vector 312 Occ=0.000000D+00 E= 6.791284D+00
MO Center= 2.9D+00, 2.7D-01, -5.0D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.449116 3 C py 260 -1.237286 9 O dxz
130 1.089124 5 C s 98 1.083453 4 C px
39 -1.066394 2 C s 14 -0.853521 1 C s
127 0.777478 5 C px 259 0.705312 9 O dxy
126 0.668109 5 C s 266 0.640150 9 O dxz
Vector 313 Occ=0.000000D+00 E= 6.856394D+00
MO Center= 2.8D+00, 1.3D+00, 3.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
288 1.209679 10 O dxy 289 -1.170625 10 O dxz
294 -0.806242 10 O dxy 39 -0.783361 2 C s
236 0.677318 8 C dxy 83 0.658804 3 C dxy
70 0.630970 3 C py 295 0.623379 10 O dxz
130 0.593062 5 C s 224 0.439381 8 C pz
Vector 314 Occ=0.000000D+00 E= 6.871761D+00
MO Center= 2.9D+00, -4.3D-02, -7.5D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.131386 1 C s 72 -1.119770 3 C s
259 1.059912 9 O dxy 262 1.039175 9 O dyz
236 0.940751 8 C dxy 39 0.915814 2 C s
250 0.818795 9 O s 223 0.773946 8 C py
265 -0.765516 9 O dxy 279 -0.755169 10 O s
Vector 315 Occ=0.000000D+00 E= 6.978041D+00
MO Center= 2.8D+00, 1.2D+00, 2.3D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -0.974352 8 C s 159 0.895550 6 C s
290 0.879437 10 O dyy 292 -0.801846 10 O dzz
43 -0.720386 2 C s 72 0.646549 3 C s
83 -0.615098 3 C dxy 296 -0.604053 10 O dyy
40 -0.579747 2 C px 69 -0.580471 3 C px
Vector 316 Occ=0.000000D+00 E= 7.098760D+00
MO Center= 2.9D+00, 2.0D-01, -5.6D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.186294 3 C px 260 -0.855139 9 O dxz
85 -0.833975 3 C dyy 261 -0.746535 9 O dyy
263 0.715738 9 O dzz 266 0.698299 9 O dxz
259 0.671823 9 O dxy 288 -0.647569 10 O dxy
72 0.632582 3 C s 14 -0.591564 1 C s
Vector 317 Occ=0.000000D+00 E= 7.153993D+00
MO Center= 2.8D+00, 1.1D+00, 1.4D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 2.516798 10 O s 236 1.806768 8 C dxy
280 -1.262822 10 O px 83 1.240084 3 C dxy
237 1.174264 8 C dxz 340 -0.978742 15 H s
223 -0.933192 8 C py 217 -0.918332 8 C s
287 -0.886528 10 O dxx 224 -0.787651 8 C pz
Vector 318 Occ=0.000000D+00 E= 7.232391D+00
MO Center= 2.8D+00, 7.6D-01, -1.3D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 -3.436652 10 O s 250 3.273185 9 O s
223 1.683496 8 C py 224 1.499232 8 C pz
291 1.355988 10 O dyz 297 -1.168268 10 O dyz
262 -1.115682 9 O dyz 236 1.102699 8 C dxy
254 1.068491 9 O s 280 1.041526 10 O px
Vector 319 Occ=0.000000D+00 E= 7.301432D+00
MO Center= 2.9D+00, 5.0D-01, -3.3D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.063201 9 O s 279 3.017515 10 O s
72 -1.861790 3 C s 69 1.797268 3 C px
238 -1.781109 8 C dyy 283 -1.771828 10 O s
340 -1.731266 15 H s 239 -1.698479 8 C dyz
280 -1.537153 10 O px 251 -1.505095 9 O px
Vector 320 Occ=0.000000D+00 E= 7.382835D+00
MO Center= 2.8D+00, 1.0D+00, 5.2D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.694145 3 C s 250 -3.539966 9 O s
235 2.783672 8 C dxx 279 -2.705057 10 O s
39 -2.592595 2 C s 225 -2.507266 8 C s
217 2.331951 8 C s 97 -2.279790 4 C s
221 -1.985223 8 C s 64 -1.876707 3 C s
Vector 321 Occ=0.000000D+00 E= 7.486943D+00
MO Center= 2.8D+00, 1.3D+00, 3.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 1.956357 10 O s 340 -1.868979 15 H s
72 1.559698 3 C s 222 1.343125 8 C px
235 -1.341434 8 C dxx 295 -1.301870 10 O dxz
289 1.247319 10 O dxz 294 -1.237801 10 O dxy
130 -1.136820 5 C s 288 1.127812 10 O dxy
Vector 322 Occ=0.000000D+00 E= 8.533913D+00
MO Center= -7.8D-01, 3.2D-01, -6.8D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.339610 5 C s 151 3.114424 6 C s
93 3.059018 4 C s 35 2.786581 2 C s
6 2.712300 1 C s 155 2.610783 6 C s
97 2.523221 4 C s 64 2.420290 3 C s
126 2.162009 5 C s 196 -2.170280 7 Cl s
Vector 323 Occ=0.000000D+00 E= 8.667411D+00
MO Center= -6.7D-01, 5.7D-01, -2.6D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -4.092961 5 C s 35 3.980720 2 C s
126 -3.331896 5 C s 6 3.126358 1 C s
39 2.914691 2 C s 10 2.457861 1 C s
93 -2.226211 4 C s 97 -1.850613 4 C s
139 1.836838 5 C dzz 134 1.818959 5 C dxx
Vector 324 Occ=0.000000D+00 E= 8.679019D+00
MO Center= -4.9D-01, 4.5D-01, -2.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.211709 3 C s 151 -3.552805 6 C s
68 3.337181 3 C s 93 3.135956 4 C s
155 -3.095006 6 C s 6 -2.776836 1 C s
10 -1.999706 1 C s 81 -1.920664 3 C dzz
76 -1.899970 3 C dxx 79 -1.889026 3 C dyy
Vector 325 Occ=0.000000D+00 E= 8.837413D+00
MO Center= 2.1D+00, 6.1D-01, -1.9D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 7.848119 8 C s 217 5.751945 8 C s
72 -4.032492 3 C s 232 -3.050494 8 C dyy
234 -3.043558 8 C dzz 229 -3.019822 8 C dxx
238 -2.841638 8 C dyy 240 -2.750499 8 C dzz
235 -2.706413 8 C dxx 225 1.923306 8 C s
Vector 326 Occ=0.000000D+00 E= 8.906442D+00
MO Center= -6.8D-01, 4.2D-01, -1.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.207811 5 C s 39 -5.788278 2 C s
126 -5.187666 5 C s 72 -5.145571 3 C s
225 4.648726 8 C s 155 3.484984 6 C s
14 -3.465531 1 C s 122 -3.258785 5 C s
97 3.156277 4 C s 35 -3.121024 2 C s
Vector 327 Occ=0.000000D+00 E= 8.920162D+00
MO Center= -7.5D-01, 5.6D-01, -1.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.795283 3 C s 14 -6.195841 1 C s
155 -5.437337 6 C s 10 5.306452 1 C s
97 4.641120 4 C s 68 -4.566022 3 C s
151 -2.935406 6 C s 6 2.900421 1 C s
64 -2.625356 3 C s 93 2.561327 4 C s
Vector 328 Occ=0.000000D+00 E= 9.027607D+00
MO Center= -3.9D-01, 5.9D-01, -3.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.316091 3 C s 39 -6.777558 2 C s
97 -6.589119 4 C s 10 6.334500 1 C s
126 5.933271 5 C s 155 -5.557059 6 C s
35 -2.532057 2 C s 64 2.426909 3 C s
6 2.341933 1 C s 93 -2.323646 4 C s
Vector 329 Occ=0.000000D+00 E= 1.434563D+01
MO Center= -2.0D+00, -2.3D+00, 1.7D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 5.566858 7 Cl s 179 4.862200 7 Cl s
196 -3.849340 7 Cl s 177 -3.143079 7 Cl s
200 -2.659230 7 Cl dxx 203 -2.660659 7 Cl dyy
205 -2.661051 7 Cl dzz 206 -2.175497 7 Cl dxx
209 -2.160339 7 Cl dyy 211 -2.167300 7 Cl dzz
Vector 330 Occ=0.000000D+00 E= 1.762352D+01
MO Center= 2.9D+00, 1.1D+00, 1.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.512409 10 O s 279 4.653186 10 O s
246 4.358491 9 O s 250 3.423955 9 O s
287 -2.748620 10 O dxx 290 -2.746937 10 O dyy
292 -2.745778 10 O dzz 225 2.711242 8 C s
283 -2.324873 10 O s 296 -2.220505 10 O dyy
Vector 331 Occ=0.000000D+00 E= 1.784582D+01
MO Center= 2.9D+00, 4.3D-01, -3.9D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.286807 9 O s 250 6.145194 9 O s
275 -4.214456 10 O s 279 -4.120173 10 O s
258 -2.760852 9 O dxx 261 -2.755342 9 O dyy
263 -2.759086 9 O dzz 264 -2.323868 9 O dxx
267 -2.316692 9 O dyy 269 -2.323762 9 O dzz
Vector 332 Occ=0.000000D+00 E= 2.586642D+01
MO Center= -2.0D+00, -2.3D+00, 1.7D-01, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 3.439034 7 Cl pz 183 3.407800 7 Cl pz
189 -2.432122 7 Cl pz 192 1.292081 7 Cl pz
195 -0.614178 7 Cl pz 199 0.285475 7 Cl pz
225 0.213078 8 C s 72 -0.197669 3 C s
184 0.195801 7 Cl px 181 0.194027 7 Cl px
Vector 333 Occ=0.000000D+00 E= 2.622712D+01
MO Center= -2.0D+00, -2.3D+00, 1.7D-01, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.136477 7 Cl px 181 3.118480 7 Cl px
187 -2.283921 7 Cl px 14 1.990256 1 C s
127 -1.906861 5 C px 72 -1.644139 3 C s
97 1.623871 4 C s 185 -1.504019 7 Cl py
182 -1.495390 7 Cl py 155 -1.413011 6 C s
Vector 334 Occ=0.000000D+00 E= 2.773562D+01
MO Center= -2.0D+00, -2.3D+00, 1.7D-01, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.050864 4 C s 155 4.882272 6 C s
126 -4.260682 5 C s 68 -3.915624 3 C s
10 -3.759394 1 C s 182 -3.270487 7 Cl py
185 -3.244348 7 Cl py 128 -2.910613 5 C py
39 2.700650 2 C s 188 2.676465 7 Cl py
Vector 335 Occ=0.000000D+00 E= 3.449168D+01
MO Center= -7.0D-01, 5.2D-01, -2.0D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.961685 4 C s 10 2.842586 1 C s
93 2.768300 4 C s 35 2.720777 2 C s
151 2.697193 6 C s 6 2.665536 1 C s
196 -2.637171 7 Cl s 126 2.564484 5 C s
155 2.361299 6 C s 122 2.327627 5 C s
Vector 336 Occ=0.000000D+00 E= 3.565720D+01
MO Center= -1.5D-01, 3.8D-01, -3.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -6.800868 8 C s 155 6.349545 6 C s
151 4.087623 6 C s 72 -3.457482 3 C s
97 -3.436590 4 C s 217 -3.302684 8 C s
147 -3.249677 6 C s 213 2.878871 8 C s
68 2.728701 3 C s 169 -2.639462 6 C dxx
Vector 337 Occ=0.000000D+00 E= 3.582953D+01
MO Center= 7.4D-02, 6.2D-01, -6.4D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.240122 2 C s 93 -4.081044 4 C s
35 3.965685 2 C s 130 -3.961350 5 C s
97 -3.622005 4 C s 31 -3.127138 2 C s
14 2.992596 1 C s 89 2.970740 4 C s
225 -2.522825 8 C s 53 -2.388119 2 C dxx
Vector 338 Occ=0.000000D+00 E= 3.590850D+01
MO Center= -9.7D-01, 1.1D+00, -3.4D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.606178 1 C s 14 -7.408457 1 C s
6 4.441009 1 C s 72 4.218460 3 C s
130 4.097985 5 C s 126 -3.708077 5 C s
2 -3.647630 1 C s 97 3.311407 4 C s
68 -3.208849 3 C s 39 -3.188215 2 C s
Vector 339 Occ=0.000000D+00 E= 3.604775D+01
MO Center= 4.4D-01, 5.8D-01, -7.8D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 5.862135 8 C s 72 -3.973861 3 C s
155 3.659467 6 C s 217 3.422938 8 C s
35 -3.203899 2 C s 213 -2.862746 8 C s
151 2.400603 6 C s 238 -2.210313 8 C dyy
93 -2.191889 4 C s 39 -2.171818 2 C s
Vector 340 Occ=0.000000D+00 E= 3.614048D+01
MO Center= -1.3D-01, -3.1D-02, -1.7D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.384368 3 C s 126 6.366912 5 C s
130 -6.359445 5 C s 225 -5.536169 8 C s
68 -5.184867 3 C s 122 4.055649 5 C s
64 -4.027180 3 C s 155 -3.553249 6 C s
118 -3.123429 5 C s 60 2.975062 3 C s
Vector 341 Occ=0.000000D+00 E= 3.646571D+01
MO Center= -2.6D-01, 3.7D-01, -3.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.815112 3 C s 97 -5.627786 4 C s
126 4.435656 5 C s 39 -4.033998 2 C s
10 3.489856 1 C s 155 -3.503701 6 C s
64 3.299039 3 C s 93 -3.072418 4 C s
151 -3.008838 6 C s 6 2.808668 1 C s
Vector 342 Occ=0.000000D+00 E= 6.692865D+01
MO Center= 2.9D+00, 8.7D-01, -5.0D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.173294 9 O s 275 4.062626 10 O s
279 3.953767 10 O s 246 3.539921 9 O s
271 -3.230259 10 O s 225 3.003865 8 C s
242 -2.874614 9 O s 283 -2.244565 10 O s
270 2.023789 10 O s 241 1.802186 9 O s
Vector 343 Occ=0.000000D+00 E= 6.756723D+01
MO Center= 2.9D+00, 6.6D-01, -2.1D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 5.741610 9 O s 279 -4.837540 10 O s
246 3.861437 9 O s 275 -3.483783 10 O s
242 -3.268487 9 O s 271 2.914544 10 O s
283 2.238475 10 O s 241 2.031765 9 O s
264 -1.943848 9 O dxx 267 -1.937656 9 O dyy
Vector 344 Occ=0.000000D+00 E= 2.211157D+02
MO Center= -2.0D+00, -2.3D+00, 1.7D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 1.979264 7 Cl s 177 -1.767337 7 Cl s
175 -1.555328 7 Cl s 180 1.246180 7 Cl s
179 1.086237 7 Cl s 196 -0.882225 7 Cl s
178 0.772191 7 Cl s 200 -0.628150 7 Cl dxx
203 -0.628369 7 Cl dyy 205 -0.628525 7 Cl dzz
center of mass
--------------
x = -0.00364314 y = -0.09959378 z = -0.00702261
moments of inertia (a.u.)
------------------
1294.914523974266 -801.496711596513 102.542109859323
-801.496711596513 2135.119080573545 7.108197955662
102.542109859323 7.108197955662 3301.623382189697
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 -1.341216 -0.599495 -0.599495 -0.142226
1 0 1 0 1.118338 0.542599 0.542599 0.033141
1 0 0 1 0.677232 0.253421 0.253421 0.170389
2 2 0 0 -56.048500 -559.707436 -559.707436 1063.366372
2 1 1 0 -1.280841 -195.614953 -195.614953 389.949065
2 1 0 1 3.501581 25.130044 25.130044 -46.758507
2 0 2 0 -43.234733 -343.192456 -343.192456 643.150178
2 0 1 1 0.845464 0.384732 0.384732 0.076000
2 0 0 2 -48.937312 -41.697598 -41.697598 34.457885
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 15
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 348
number of shells: 144
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
Cl 1.00 88 17.0 590
O 0.60 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 754
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=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.723973 3.074995 -0.076965 -0.001402 0.001473 0.000965
2 C -0.106083 3.285618 -0.210080 0.000869 -0.000222 -0.001781
3 C 1.393509 1.111672 -0.154275 0.005251 -0.002116 0.000265
4 C 0.260043 -1.264689 -0.017469 0.000450 0.002051 0.000449
5 C -2.354877 -1.448914 0.123325 -0.005396 -0.009627 0.000365
6 C -3.856382 0.710544 0.102179 0.001999 -0.001174 0.000234
7 Cl -3.767152 -4.400886 0.324227 0.003111 0.006866 -0.000529
8 C 4.207773 1.244494 -0.312014 0.001512 0.003364 -0.001694
9 O 5.464556 -0.204258 -1.508195 -0.002872 0.004739 0.004534
10 O 5.338845 3.098311 1.028649 -0.005457 -0.004948 -0.001227
11 H -3.892037 4.752539 -0.134241 -0.000519 0.000826 0.000119
12 H 0.745895 5.134382 -0.419926 -0.000300 0.000892 -0.000807
13 H 1.420801 -2.946035 -0.024004 0.000372 -0.001114 0.000218
14 H -5.891625 0.547622 0.202504 -0.001319 0.000666 -0.000177
15 H 4.169061 3.924964 2.142351 0.003702 -0.001677 -0.000933
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 58.60 |
----------------------------------------
| WALL | 0.03 | 58.69 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -880.58033298 -3.3D-03 0.00755 0.00175 0.03860 0.14385 791.2
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 1.39159 0.00148
2 Stretch 1 6 1.39055 0.00139
3 Stretch 1 11 1.08214 0.00097
4 Stretch 2 3 1.39786 0.00154
5 Stretch 2 12 1.08292 0.00076
6 Stretch 3 4 1.39512 0.00107
7 Stretch 3 8 1.49324 -0.00308
8 Stretch 4 5 1.38919 0.00214
9 Stretch 4 13 1.08117 0.00113
10 Stretch 5 6 1.39187 0.00089
11 Stretch 5 7 1.73494 -0.00755
12 Stretch 6 14 1.08175 0.00125
13 Stretch 8 9 1.19613 -0.00703
14 Stretch 8 10 1.35053 -0.00672
15 Stretch 10 15 0.96014 -0.00372
16 Bend 1 2 3 119.87771 0.00014
17 Bend 1 2 12 119.47221 -0.00041
18 Bend 1 6 5 119.55668 0.00058
19 Bend 1 6 14 120.27223 -0.00071
20 Bend 2 1 6 120.29963 -0.00021
21 Bend 2 1 11 120.09959 0.00009
22 Bend 2 3 4 119.92275 -0.00030
23 Bend 2 3 8 121.75257 -0.00021
24 Bend 3 2 12 120.61774 0.00027
25 Bend 3 4 5 119.62283 0.00041
26 Bend 3 4 13 119.82434 -0.00002
27 Bend 3 8 9 123.63750 -0.00003
28 Bend 3 8 10 116.54043 0.00151
29 Bend 4 3 8 118.30138 0.00051
30 Bend 4 5 6 120.70263 -0.00063
31 Bend 4 5 7 119.70589 0.00045
32 Bend 5 4 13 120.55279 -0.00039
33 Bend 5 6 14 120.16725 0.00013
34 Bend 6 1 11 119.59701 0.00012
35 Bend 6 5 7 119.59145 0.00018
36 Bend 8 10 15 111.57092 0.00134
37 Bend 9 8 10 119.81119 -0.00150
38 Torsion 1 2 3 4 1.30908 0.00028
39 Torsion 1 2 3 8 179.52310 0.00026
40 Torsion 1 6 5 4 0.38281 0.00012
41 Torsion 1 6 5 7 -179.54561 0.00005
42 Torsion 2 1 6 5 -0.61049 0.00007
43 Torsion 2 1 6 14 -179.89899 0.00016
44 Torsion 2 3 4 5 -1.53214 -0.00009
45 Torsion 2 3 4 13 178.39643 -0.00004
46 Torsion 2 3 8 9 -139.76190 0.00023
47 Torsion 2 3 8 10 41.44305 0.00121
48 Torsion 3 2 1 6 -0.23347 -0.00028
49 Torsion 3 2 1 11 -179.52472 -0.00013
50 Torsion 3 4 5 6 0.68900 -0.00011
51 Torsion 3 4 5 7 -179.38267 -0.00003
52 Torsion 3 8 10 15 9.67094 0.00010
53 Torsion 4 3 2 12 -176.61166 0.00023
54 Torsion 4 3 8 9 38.48005 0.00019
55 Torsion 4 3 8 10 -140.31500 0.00117
56 Torsion 4 5 6 14 179.67207 0.00003
57 Torsion 5 4 3 8 -179.80731 -0.00006
58 Torsion 5 6 1 11 178.68431 -0.00007
59 Torsion 6 1 2 12 177.71119 -0.00021
60 Torsion 6 5 4 13 -179.23905 -0.00016
61 Torsion 7 5 4 13 0.68929 -0.00008
62 Torsion 7 5 6 14 -0.25635 -0.00005
63 Torsion 8 3 2 12 1.60235 0.00020
64 Torsion 8 3 4 13 0.12126 -0.00001
65 Torsion 9 8 10 15 -169.17288 0.00102
66 Torsion 11 1 2 12 -1.58005 -0.00006
67 Torsion 11 1 6 14 -0.60419 0.00001
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
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 : 15
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 348
number of shells: 144
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
Cl 1.00 88 17.0 590
O 0.60 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 754
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 : 8.16167E-07
Largest S eigenvalue : 7.47325E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
8.16D-07 2.25D-06 5.22D-06 7.47D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 794.8
Time prior to 1st pass: 794.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250070
Stack Space remaining (MW): 62.26 62256996
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -880.5803954690 -1.43D+03 5.11D-04 2.46D-03 819.8
d= 0,ls=0.0,diis 2 -880.5807594334 -3.64D-04 7.57D-05 1.78D-04 844.8
d= 0,ls=0.0,diis 3 -880.5807455483 1.39D-05 4.30D-05 2.94D-04 870.0
d= 0,ls=0.0,diis 4 -880.5807792464 -3.37D-05 8.66D-06 1.35D-05 895.1
d= 0,ls=0.0,diis 5 -880.5807809575 -1.71D-06 3.06D-06 1.21D-06 920.2
d= 0,ls=0.0,diis 6 -880.5807811045 -1.47D-07 1.21D-06 1.55D-07 945.3
Total DFT energy = -880.580781104521
One electron energy = -2296.537535463491
Coulomb energy = 951.627781308656
Exchange-Corr. energy = -85.327632774603
Nuclear repulsion energy = 549.656605824917
Numeric. integr. density = 80.000017466380
Total iterative time = 150.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.015715D+02
MO Center= -2.0D+00, -2.3D+00, 1.7D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.653933 7 Cl s 175 0.411634 7 Cl s
Vector 2 Occ=2.000000D+00 E=-1.919264D+01
MO Center= 2.8D+00, 1.7D+00, 5.4D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.552678 10 O s 271 0.463356 10 O s
279 0.034163 10 O s
Vector 3 Occ=2.000000D+00 E=-1.913054D+01
MO Center= 2.9D+00, -1.2D-01, -7.9D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.552659 9 O s 242 0.463383 9 O s
250 0.038825 9 O s
Vector 4 Occ=2.000000D+00 E=-1.032658D+01
MO Center= 2.2D+00, 6.5D-01, -1.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.565292 8 C s 213 0.453029 8 C s
221 0.065290 8 C s 217 0.032405 8 C s
Vector 5 Occ=2.000000D+00 E=-1.026582D+01
MO Center= -1.2D+00, -7.6D-01, 6.4D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565246 5 C s 118 0.452804 5 C s
126 0.049566 5 C s 130 -0.042602 5 C s
122 0.036281 5 C s 72 0.030455 3 C s
Vector 6 Occ=2.000000D+00 E=-1.022747D+01
MO Center= 7.3D-01, 5.9D-01, -7.7D-02, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564806 3 C s 60 0.452284 3 C s
68 0.051666 3 C s 72 -0.049844 3 C s
64 0.036176 3 C s 14 0.026589 1 C s
Vector 7 Occ=2.000000D+00 E=-1.021746D+01
MO Center= -9.3D-02, 1.7D+00, -1.0D-01, r^2= 8.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.557240 2 C s 31 0.446376 2 C s
1 0.090303 1 C s 2 0.072430 1 C s
39 0.045281 2 C s 35 0.039037 2 C s
130 -0.030507 5 C s
Vector 8 Occ=2.000000D+00 E=-1.021647D+01
MO Center= -2.0D+00, 4.9D-01, 4.4D-02, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.539025 6 C s 147 0.431855 6 C s
1 0.162815 1 C s 2 0.130521 1 C s
155 0.052688 6 C s 30 -0.047176 2 C s
31 -0.037663 2 C s 72 -0.035037 3 C s
151 0.034352 6 C s
Vector 9 Occ=2.000000D+00 E=-1.021581D+01
MO Center= 1.3D-01, -6.7D-01, -9.0D-03, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564730 4 C s 89 0.452377 4 C s
97 0.044300 4 C s 93 0.038671 4 C s
14 -0.029835 1 C s
Vector 10 Occ=2.000000D+00 E=-1.021543D+01
MO Center= -1.5D+00, 1.5D+00, -3.1D-02, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.533530 1 C s 2 0.427442 1 C s
146 -0.168026 6 C s 147 -0.134550 6 C s
30 -0.079942 2 C s 31 -0.063985 2 C s
10 0.050701 1 C s 14 -0.039461 1 C s
72 0.036123 3 C s 6 0.034073 1 C s
Vector 11 Occ=2.000000D+00 E=-9.485986D+00
MO Center= -2.0D+00, -2.3D+00, 1.7D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.612123 7 Cl s 177 0.500736 7 Cl s
176 -0.327276 7 Cl s 175 -0.121772 7 Cl s
Vector 12 Occ=2.000000D+00 E=-7.250444D+00
MO Center= -2.0D+00, -2.3D+00, 1.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 1.110232 7 Cl py 181 0.532647 7 Cl px
185 0.300241 7 Cl py 184 0.144044 7 Cl px
183 -0.071899 7 Cl pz 188 0.047554 7 Cl py
Vector 13 Occ=2.000000D+00 E=-7.240810D+00
MO Center= -2.0D+00, -2.3D+00, 1.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.231212 7 Cl pz 186 0.332820 7 Cl pz
181 0.066919 7 Cl px 189 0.052046 7 Cl pz
182 0.047628 7 Cl py
Vector 14 Occ=2.000000D+00 E=-7.240381D+00
MO Center= -2.0D+00, -2.3D+00, 1.7D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 1.110991 7 Cl px 182 -0.535580 7 Cl py
184 0.300327 7 Cl px 185 -0.144780 7 Cl py
187 0.046873 7 Cl px 183 -0.039666 7 Cl pz
Vector 15 Occ=2.000000D+00 E=-1.122494D+00
MO Center= 2.6D+00, 1.1D+00, 1.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 0.416373 10 O s 279 0.257514 10 O s
246 0.250782 9 O s 217 0.219497 8 C s
250 0.142125 9 O s 271 -0.139766 10 O s
221 0.100135 8 C s 213 -0.096396 8 C s
270 -0.090672 10 O s 242 -0.085233 9 O s
Vector 16 Occ=2.000000D+00 E=-1.042049D+00
MO Center= 2.7D+00, 6.0D-01, -2.2D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 0.413027 9 O s 275 -0.317831 10 O s
250 0.282403 9 O s 279 -0.197005 10 O s
242 -0.141594 9 O s 271 0.106308 10 O s
217 0.103687 8 C s 219 -0.102237 8 C py
241 -0.091950 9 O s 215 -0.085649 8 C py
Vector 17 Occ=2.000000D+00 E=-9.207593D-01
MO Center= -1.1D+00, -5.0D-01, 4.5D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.333937 7 Cl s 122 0.268395 5 C s
93 0.195498 4 C s 178 -0.189760 7 Cl s
151 0.187711 6 C s 35 0.141292 2 C s
64 0.137976 3 C s 6 0.132544 1 C s
180 0.128458 7 Cl s 126 0.106513 5 C s
Vector 18 Occ=2.000000D+00 E=-8.679176D-01
MO Center= -9.9D-01, -5.0D-01, 4.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.471779 7 Cl s 178 -0.266193 7 Cl s
64 -0.209103 3 C s 35 -0.206187 2 C s
180 0.196089 7 Cl s 6 -0.168562 1 C s
177 -0.147456 7 Cl s 196 0.136790 7 Cl s
43 -0.084332 2 C s 97 -0.082301 4 C s
Vector 19 Occ=2.000000D+00 E=-7.990269D-01
MO Center= -5.7D-01, 5.4D-01, -2.0D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.265315 6 C s 6 0.253876 1 C s
64 -0.254936 3 C s 93 -0.208978 4 C s
155 0.102838 6 C s 147 -0.099288 6 C s
60 0.095069 3 C s 2 -0.093069 1 C s
68 -0.091438 3 C s 217 -0.091727 8 C s
Vector 20 Occ=2.000000D+00 E=-7.675114D-01
MO Center= -7.4D-01, 1.8D-02, 7.6D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.337944 7 Cl s 35 0.270449 2 C s
122 -0.231161 5 C s 93 -0.213604 4 C s
178 -0.188027 7 Cl s 180 0.154296 7 Cl s
151 -0.120483 6 C s 6 0.117539 1 C s
196 0.110000 7 Cl s 97 -0.107017 4 C s
Vector 21 Occ=2.000000D+00 E=-6.788351D-01
MO Center= 2.7D-01, 5.9D-01, 3.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.248093 8 C s 151 0.229411 6 C s
93 -0.171195 4 C s 64 0.149918 3 C s
246 -0.125969 9 O s 35 -0.122962 2 C s
250 -0.114207 9 O s 123 -0.110312 5 C px
65 0.107272 3 C px 275 -0.098421 10 O s
Vector 22 Occ=2.000000D+00 E=-6.404139D-01
MO Center= -6.3D-01, 5.9D-01, -1.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.238748 1 C s 122 -0.206675 5 C s
35 -0.190616 2 C s 93 0.168428 4 C s
153 0.140788 6 C py 179 0.135124 7 Cl s
66 -0.124659 3 C py 300 0.105418 11 H s
10 0.101284 1 C s 149 0.099883 6 C py
Vector 23 Occ=2.000000D+00 E=-6.317337D-01
MO Center= 1.9D+00, 1.1D+00, 3.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.208671 10 O py 278 0.197137 10 O pz
340 0.151328 15 H s 217 -0.147474 8 C s
273 0.142226 10 O py 274 0.134718 10 O pz
281 0.134911 10 O py 339 0.128291 15 H s
282 0.125872 10 O pz 122 -0.117551 5 C s
Vector 24 Occ=2.000000D+00 E=-5.738532D-01
MO Center= 2.7D-02, 4.9D-01, -6.0D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.159812 3 C px 179 -0.154551 7 Cl s
37 0.139678 2 C py 122 0.137938 5 C s
95 -0.126413 4 C py 217 0.124860 8 C s
310 0.115083 12 H s 180 -0.113174 7 Cl s
61 0.110402 3 C px 64 -0.109911 3 C s
Vector 25 Occ=2.000000D+00 E=-5.275165D-01
MO Center= -4.9D-01, 4.8D-01, 3.8D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.174850 6 C px 330 -0.149349 14 H s
217 0.137709 8 C s 6 0.125820 1 C s
148 0.124809 6 C px 329 -0.122203 14 H s
122 0.121568 5 C s 93 -0.110779 4 C s
151 -0.109576 6 C s 94 -0.104926 4 C px
Vector 26 Occ=2.000000D+00 E=-5.117554D-01
MO Center= -3.3D-01, 4.7D-01, -3.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.169544 6 C py 66 0.164279 3 C py
123 0.161303 5 C px 36 0.150971 2 C px
7 -0.142840 1 C px 94 -0.137342 4 C px
149 0.117359 6 C py 62 0.116178 3 C py
119 0.113881 5 C px 32 0.106066 2 C px
Vector 27 Occ=2.000000D+00 E=-4.783235D-01
MO Center= -8.0D-01, 2.6D-01, 1.6D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.198380 7 Cl py 64 0.151441 3 C s
8 0.150577 1 C py 182 -0.139272 7 Cl py
151 -0.121184 6 C s 300 0.117501 11 H s
95 0.116276 4 C py 299 0.112019 11 H s
180 -0.110799 7 Cl s 124 -0.110226 5 C py
Vector 28 Occ=2.000000D+00 E=-4.735288D-01
MO Center= 2.4D+00, 5.2D-01, -2.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.212697 8 C pz 250 0.190651 9 O s
248 -0.183498 9 O py 246 0.170872 9 O s
277 -0.154373 10 O py 247 0.150999 9 O px
216 0.145543 8 C pz 252 -0.134424 9 O py
281 -0.133807 10 O py 244 -0.129168 9 O py
Vector 29 Occ=2.000000D+00 E=-4.622731D-01
MO Center= -3.4D-01, 5.1D-02, -5.6D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.186195 7 Cl py 124 -0.154384 5 C py
37 -0.135587 2 C py 182 -0.127301 7 Cl py
190 0.123331 7 Cl px 95 -0.121199 4 C py
180 -0.115760 7 Cl s 8 -0.114099 1 C py
300 -0.114214 11 H s 320 0.106999 13 H s
Vector 30 Occ=2.000000D+00 E=-4.577335D-01
MO Center= 1.7D+00, 3.3D-01, -2.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -0.205614 9 O pz 14 0.198389 1 C s
250 0.171131 9 O s 219 0.162894 8 C py
278 -0.152349 10 O pz 253 -0.150604 9 O pz
245 -0.143961 9 O pz 246 0.134229 9 O s
225 -0.131118 8 C s 282 -0.124807 10 O pz
Vector 31 Occ=2.000000D+00 E=-4.239290D-01
MO Center= 1.7D-01, 4.3D-01, 6.2D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 0.157705 10 O px 192 -0.146172 7 Cl pz
125 -0.139862 5 C pz 280 0.125208 10 O px
130 0.117094 5 C s 248 -0.116288 9 O py
154 -0.110202 6 C pz 272 0.109489 10 O px
225 0.105351 8 C s 96 -0.098384 4 C pz
Vector 32 Occ=2.000000D+00 E=-4.209528D-01
MO Center= -2.6D-01, 4.7D-01, 1.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 0.188261 10 O px 192 0.147789 7 Cl pz
72 -0.145300 3 C s 280 0.145668 10 O px
125 0.142220 5 C pz 152 0.134987 6 C px
272 0.130483 10 O px 279 0.128563 10 O s
130 0.120505 5 C s 36 0.100648 2 C px
Vector 33 Occ=2.000000D+00 E=-3.971574D-01
MO Center= 4.6D-01, 4.4D-01, 4.0D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 0.173120 10 O px 218 -0.150034 8 C px
248 -0.138785 9 O py 280 0.138044 10 O px
94 -0.132749 4 C px 123 0.130642 5 C px
279 0.126380 10 O s 7 0.123330 1 C px
152 -0.123034 6 C px 272 0.120973 10 O px
Vector 34 Occ=2.000000D+00 E=-3.928894D-01
MO Center= -4.6D-01, 3.7D-01, 1.3D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.179232 3 C py 191 -0.165953 7 Cl py
95 -0.164321 4 C py 37 -0.148063 2 C py
153 -0.143969 6 C py 8 0.140845 1 C py
62 0.126277 3 C py 225 0.124245 8 C s
124 0.120523 5 C py 190 -0.119403 7 Cl px
Vector 35 Occ=2.000000D+00 E=-3.605720D-01
MO Center= -9.1D-01, -5.8D-01, 8.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.399485 7 Cl pz 183 -0.247412 7 Cl pz
195 0.242639 7 Cl pz 72 0.214695 3 C s
189 0.185488 7 Cl pz 38 -0.157416 2 C pz
67 -0.128130 3 C pz 9 -0.120023 1 C pz
42 -0.118822 2 C pz 14 -0.106841 1 C s
Vector 36 Occ=2.000000D+00 E=-3.413928D-01
MO Center= 2.5D+00, 7.5D-01, -9.0D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.829370 3 C s 14 -0.480716 1 C s
130 -0.376171 5 C s 44 -0.349074 2 C px
249 -0.231859 9 O pz 278 0.229286 10 O pz
282 0.210511 10 O pz 102 -0.206804 4 C px
15 -0.197398 1 C px 277 -0.196917 10 O py
Vector 37 Occ=2.000000D+00 E=-3.336142D-01
MO Center= -1.8D+00, -2.1D+00, 1.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.486041 7 Cl px 193 0.327349 7 Cl px
181 -0.304267 7 Cl px 191 -0.239299 7 Cl py
187 0.231848 7 Cl px 14 -0.213362 1 C s
194 -0.160683 7 Cl py 72 0.154991 3 C s
182 0.149989 7 Cl py 155 0.114617 6 C s
Vector 38 Occ=2.000000D+00 E=-3.061893D-01
MO Center= 1.2D+00, 3.4D-01, -3.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.238796 9 O px 251 0.216174 9 O px
243 0.165212 9 O px 248 0.161314 9 O py
252 0.138635 9 O py 9 -0.134528 1 C pz
154 -0.132161 6 C pz 67 0.117320 3 C pz
96 0.113738 4 C pz 244 0.112348 9 O py
Vector 39 Occ=2.000000D+00 E=-2.874392D-01
MO Center= 8.2D-01, 2.8D-01, -2.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.240395 9 O px 251 0.219382 9 O px
72 -0.188112 3 C s 243 0.166469 9 O px
67 -0.163307 3 C pz 96 -0.163113 4 C pz
9 0.147736 1 C pz 154 0.148417 6 C pz
14 0.136659 1 C s 100 -0.130384 4 C pz
Vector 40 Occ=2.000000D+00 E=-2.765351D-01
MO Center= -9.8D-01, -3.2D-01, 3.5D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.318879 7 Cl pz 195 0.232102 7 Cl pz
38 0.199621 2 C pz 125 -0.200525 5 C pz
183 -0.194199 7 Cl pz 42 0.178635 2 C pz
129 -0.167680 5 C pz 189 0.149388 7 Cl pz
96 -0.134140 4 C pz 34 0.132233 2 C pz
Vector 41 Occ=0.000000D+00 E=-7.213875D-02
MO Center= 1.6D-01, 4.8D-01, -7.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.362110 3 C pz 162 0.329936 6 C pz
158 0.286702 6 C pz 71 0.263719 3 C pz
72 0.243793 3 C s 154 0.205410 6 C pz
46 -0.199098 2 C pz 67 0.199679 3 C pz
130 -0.185000 5 C s 42 -0.182352 2 C pz
Vector 42 Occ=0.000000D+00 E=-5.183450D-02
MO Center= -5.9D-01, 4.8D-01, 5.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -0.424067 2 C pz 17 0.410784 1 C pz
133 -0.402058 5 C pz 104 0.349642 4 C pz
13 0.315248 1 C pz 129 -0.314156 5 C pz
100 0.295711 4 C pz 42 -0.291765 2 C pz
125 -0.222977 5 C pz 9 0.212272 1 C pz
Vector 43 Occ=0.000000D+00 E=-2.533162D-02
MO Center= 1.1D-01, 2.3D+00, 7.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 1.706448 8 C s 302 -1.580918 11 H s
132 1.348139 5 C py 15 -1.237629 1 C px
73 -1.227468 3 C px 43 1.185648 2 C s
312 -1.116621 12 H s 196 0.952100 7 Cl s
130 0.863475 5 C s 342 -0.824530 15 H s
Vector 44 Occ=0.000000D+00 E=-6.554360D-03
MO Center= -1.3D+00, 1.1D+00, 5.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.368253 5 C s 196 -2.024052 7 Cl s
332 -1.847246 14 H s 302 -1.774984 11 H s
72 -1.731989 3 C s 14 1.293431 1 C s
160 -1.187609 6 C px 45 -1.025970 2 C py
342 0.988372 15 H s 16 0.939316 1 C py
Vector 45 Occ=0.000000D+00 E=-5.683210D-04
MO Center= -1.7D+00, -1.1D+00, 3.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 5.175049 7 Cl s 132 4.131751 5 C py
72 -2.539018 3 C s 131 1.997905 5 C px
160 -1.842258 6 C px 332 -1.751132 14 H s
225 1.599271 8 C s 198 1.488247 7 Cl py
16 1.454757 1 C py 302 -1.217673 11 H s
Vector 46 Occ=0.000000D+00 E= 6.403000D-03
MO Center= -6.2D-01, 3.5D-01, 2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.972938 5 C s 72 -3.566027 3 C s
14 -2.931271 1 C s 225 2.693127 8 C s
132 2.676216 5 C py 322 -2.579119 13 H s
196 2.416382 7 Cl s 332 -2.388403 14 H s
160 -2.288167 6 C px 312 2.280736 12 H s
Vector 47 Occ=0.000000D+00 E= 1.358251D-02
MO Center= 4.2D-01, 2.5D-01, -9.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.679151 5 C s 14 -3.106154 1 C s
322 -1.690860 13 H s 196 -1.504867 7 Cl s
103 -1.267980 4 C py 312 1.266818 12 H s
302 1.215230 11 H s 161 1.045927 6 C py
74 1.017817 3 C py 45 -1.001276 2 C py
Vector 48 Occ=0.000000D+00 E= 2.161971D-02
MO Center= -1.4D-02, 5.1D-01, -1.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.225289 1 C s 72 -4.584706 3 C s
322 3.487091 13 H s 312 3.393851 12 H s
103 2.914256 4 C py 332 -2.920486 14 H s
132 -2.823828 5 C py 45 -2.546517 2 C py
160 -2.526749 6 C px 196 -2.537385 7 Cl s
Vector 49 Occ=0.000000D+00 E= 3.231806D-02
MO Center= -1.4D+00, 1.4D+00, 1.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 5.773299 11 H s 332 -4.310443 14 H s
14 4.170115 1 C s 312 -4.078095 12 H s
16 -3.964899 1 C py 15 3.428205 1 C px
103 3.305393 4 C py 322 3.177679 13 H s
160 -3.159299 6 C px 72 -3.143019 3 C s
Vector 50 Occ=0.000000D+00 E= 4.298325D-02
MO Center= -6.0D-01, -1.1D-01, -7.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.021213 5 C py 196 3.596013 7 Cl s
130 -3.356373 5 C s 14 -3.192438 1 C s
72 2.935661 3 C s 15 -2.821297 1 C px
159 -2.646649 6 C s 73 -2.376502 3 C px
225 2.055266 8 C s 161 -1.829139 6 C py
Vector 51 Occ=0.000000D+00 E= 4.572655D-02
MO Center= 1.5D-01, 5.3D-01, 5.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.763791 7 Cl s 132 3.719754 5 C py
312 -3.036004 12 H s 131 2.492635 5 C px
72 -2.439458 3 C s 225 2.340920 8 C s
159 -1.986491 6 C s 45 1.858112 2 C py
44 1.574163 2 C px 73 -1.462325 3 C px
Vector 52 Occ=0.000000D+00 E= 5.932049D-02
MO Center= -4.8D-01, -3.5D-01, -5.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.218473 5 C s 312 2.411483 12 H s
72 -2.227177 3 C s 45 -2.132395 2 C py
16 2.108570 1 C py 43 -1.945325 2 C s
161 1.763875 6 C py 302 -1.704222 11 H s
159 1.446808 6 C s 102 1.409305 4 C px
Vector 53 Occ=0.000000D+00 E= 7.205604D-02
MO Center= -3.3D-01, 5.3D-01, -6.3D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.413469 5 C s 14 3.329662 1 C s
225 -2.519149 8 C s 74 -1.591400 3 C py
132 -1.501798 5 C py 17 1.471854 1 C pz
228 -1.337598 8 C pz 44 1.246921 2 C px
103 1.249525 4 C py 16 -1.105139 1 C py
Vector 54 Occ=0.000000D+00 E= 7.466380D-02
MO Center= 7.5D-01, 3.5D-01, 4.0D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.060476 3 C s 225 -8.053288 8 C s
196 -7.878903 7 Cl s 132 -6.973924 5 C py
159 5.846000 6 C s 131 -4.436626 5 C px
226 3.619784 8 C px 302 3.385595 11 H s
15 3.173429 1 C px 101 3.071657 4 C s
Vector 55 Occ=0.000000D+00 E= 8.123986D-02
MO Center= -2.4D-01, -1.9D-01, 2.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.938323 3 C s 225 -11.085377 8 C s
159 9.799330 6 C s 43 -7.953802 2 C s
73 7.108475 3 C px 130 -6.749788 5 C s
102 -5.056646 4 C px 15 4.937899 1 C px
16 4.803906 1 C py 132 3.860189 5 C py
Vector 56 Occ=0.000000D+00 E= 8.642996D-02
MO Center= 1.9D-01, 1.2D+00, 5.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 13.600472 8 C s 43 10.354363 2 C s
159 -8.761461 6 C s 72 -8.115147 3 C s
161 -7.785518 6 C py 14 7.447807 1 C s
15 -5.865424 1 C px 73 -4.712779 3 C px
312 -4.095323 12 H s 131 4.028285 5 C px
Vector 57 Occ=0.000000D+00 E= 9.077660D-02
MO Center= 3.5D-01, -1.7D-03, -4.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.763781 5 C s 225 6.824476 8 C s
14 -6.296695 1 C s 72 -5.873132 3 C s
102 3.773905 4 C px 73 -3.522030 3 C px
159 -3.318038 6 C s 44 -2.473358 2 C px
228 2.475450 8 C pz 312 2.436507 12 H s
Vector 58 Occ=0.000000D+00 E= 9.718936D-02
MO Center= 3.3D-01, 1.1D+00, -1.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 10.270228 8 C s 159 -7.495453 6 C s
72 -6.746081 3 C s 44 -5.813401 2 C px
226 -4.888396 8 C px 16 -3.711234 1 C py
131 3.549136 5 C px 302 3.309790 11 H s
101 -3.119500 4 C s 161 -3.055506 6 C py
Vector 59 Occ=0.000000D+00 E= 1.021379D-01
MO Center= -1.5D+00, 2.3D+00, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 -8.319559 11 H s 16 7.585347 1 C py
132 5.830857 5 C py 130 4.779071 5 C s
15 -4.237511 1 C px 74 4.046571 3 C py
73 -3.931179 3 C px 14 -2.973865 1 C s
160 -2.640519 6 C px 225 2.653658 8 C s
Vector 60 Occ=0.000000D+00 E= 1.094231D-01
MO Center= -8.2D-01, 1.1D+00, -1.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -22.410713 5 C s 72 21.127451 3 C s
225 -12.828974 8 C s 312 -9.193394 12 H s
45 8.460299 2 C py 160 7.586293 6 C px
196 7.277473 7 Cl s 332 6.035918 14 H s
102 -5.695554 4 C px 159 5.703409 6 C s
Vector 61 Occ=0.000000D+00 E= 1.118770D-01
MO Center= -5.4D-01, -1.8D-01, -2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.839806 3 C s 130 -8.640921 5 C s
225 -8.384617 8 C s 159 4.920238 6 C s
103 -3.450331 4 C py 226 3.091807 8 C px
43 -3.063320 2 C s 131 -2.586182 5 C px
332 2.412334 14 H s 160 2.242722 6 C px
Vector 62 Occ=0.000000D+00 E= 1.168959D-01
MO Center= -1.2D+00, -2.5D-01, 1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.167363 3 C s 130 -5.734692 5 C s
160 4.377060 6 C px 14 -4.262955 1 C s
103 -4.021492 4 C py 332 3.868429 14 H s
131 -2.873325 5 C px 225 -2.643321 8 C s
162 2.546573 6 C pz 322 -2.399214 13 H s
Vector 63 Occ=0.000000D+00 E= 1.207346D-01
MO Center= -1.6D+00, -5.5D-01, 1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.888042 1 C s 130 -14.998919 5 C s
160 -8.276096 6 C px 196 7.484618 7 Cl s
131 7.210774 5 C px 72 -6.548938 3 C s
161 -6.531668 6 C py 332 -6.539531 14 H s
322 5.206139 13 H s 225 -4.921042 8 C s
Vector 64 Occ=0.000000D+00 E= 1.227956D-01
MO Center= -6.4D-02, 3.7D-01, 2.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.995581 3 C s 14 -12.908043 1 C s
15 -6.597398 1 C px 160 6.173088 6 C px
332 5.735754 14 H s 44 -5.555937 2 C px
103 -5.221817 4 C py 45 5.132829 2 C py
130 -5.153765 5 C s 159 -4.831610 6 C s
Vector 65 Occ=0.000000D+00 E= 1.238552D-01
MO Center= -5.0D-01, -4.4D-01, 7.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -9.433568 7 Cl s 130 9.259034 5 C s
14 -7.667180 1 C s 225 -7.626399 8 C s
161 7.197791 6 C py 132 -7.135507 5 C py
131 -5.513621 5 C px 72 5.205158 3 C s
103 4.952054 4 C py 159 4.715594 6 C s
Vector 66 Occ=0.000000D+00 E= 1.275083D-01
MO Center= -8.4D-01, -3.1D-01, -1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.502876 1 C s 72 -4.109647 3 C s
44 3.580429 2 C px 225 -3.366108 8 C s
103 -3.333577 4 C py 159 3.101468 6 C s
45 -2.392811 2 C py 102 2.334965 4 C px
322 -2.019507 13 H s 75 1.439088 3 C pz
Vector 67 Occ=0.000000D+00 E= 1.299745D-01
MO Center= 4.9D-01, -8.7D-01, -1.5D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 35.468291 1 C s 130 -19.306522 5 C s
72 -17.680269 3 C s 103 11.208720 4 C py
322 10.664940 13 H s 44 9.271351 2 C px
132 -9.034478 5 C py 161 -9.060289 6 C py
74 -8.489981 3 C py 16 -6.957670 1 C py
Vector 68 Occ=0.000000D+00 E= 1.389615D-01
MO Center= 1.1D-01, 8.4D-01, -1.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -9.782775 1 C py 14 9.552100 1 C s
130 -9.433113 5 C s 43 7.616087 2 C s
302 7.362672 11 H s 161 -7.226714 6 C py
312 -6.911832 12 H s 45 6.106384 2 C py
225 5.669711 8 C s 72 -4.750669 3 C s
Vector 69 Occ=0.000000D+00 E= 1.533263D-01
MO Center= 3.1D-01, 3.5D-01, -9.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.711058 3 C s 130 -15.327615 5 C s
225 -6.405136 8 C s 15 -5.982159 1 C px
103 -5.906331 4 C py 14 -5.496662 1 C s
73 -5.277250 3 C px 102 -3.717496 4 C px
196 3.625637 7 Cl s 227 -3.388531 8 C py
Vector 70 Occ=0.000000D+00 E= 1.581772D-01
MO Center= -5.2D-01, 4.7D-01, -1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.835417 5 C s 72 -12.259440 3 C s
16 8.718530 1 C py 225 8.516813 8 C s
102 8.019283 4 C px 14 -7.694446 1 C s
302 -7.316709 11 H s 74 6.393333 3 C py
45 -6.024257 2 C py 312 5.215301 12 H s
Vector 71 Occ=0.000000D+00 E= 1.598165D-01
MO Center= -3.7D-01, 2.9D-01, 4.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 29.705878 5 C s 14 -15.818124 1 C s
161 14.750732 6 C py 15 12.016110 1 C px
159 9.531083 6 C s 43 -7.449813 2 C s
72 -6.944041 3 C s 196 -6.814933 7 Cl s
225 -6.376636 8 C s 102 6.218919 4 C px
Vector 72 Occ=0.000000D+00 E= 1.680554D-01
MO Center= -5.0D-01, 6.5D-01, -4.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.882110 1 C s 130 -20.767853 5 C s
161 -11.424327 6 C py 196 8.077030 7 Cl s
131 7.268233 5 C px 44 6.418819 2 C px
132 6.126701 5 C py 75 -5.449038 3 C pz
46 4.418450 2 C pz 45 -4.352316 2 C py
Vector 73 Occ=0.000000D+00 E= 1.795311D-01
MO Center= -3.4D-01, 1.0D-01, 3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 18.874636 8 C s 14 -16.348036 1 C s
130 12.429040 5 C s 159 -11.298729 6 C s
44 -11.020288 2 C px 133 5.856693 5 C pz
43 5.528151 2 C s 74 4.851794 3 C py
226 -4.865372 8 C px 73 -4.604869 3 C px
Vector 74 Occ=0.000000D+00 E= 1.809068D-01
MO Center= -2.7D-01, 8.6D-01, -2.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -19.766491 5 C s 72 18.766762 3 C s
44 -12.543588 2 C px 225 12.097508 8 C s
159 -11.804237 6 C s 15 -10.006117 1 C px
16 -10.017692 1 C py 43 9.413051 2 C s
102 -8.287359 4 C px 45 7.699885 2 C py
Vector 75 Occ=0.000000D+00 E= 1.876782D-01
MO Center= -1.3D-01, 9.7D-01, 3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.728487 3 C s 130 -31.368788 5 C s
14 -18.760216 1 C s 102 -15.337542 4 C px
44 -11.141801 2 C px 132 10.634091 5 C py
103 -10.443250 4 C py 45 7.949794 2 C py
196 7.701660 7 Cl s 15 -7.431257 1 C px
Vector 76 Occ=0.000000D+00 E= 2.001675D-01
MO Center= 5.2D-02, 3.4D-01, 8.6D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 56.857230 1 C s 72 -48.398838 3 C s
131 16.833235 5 C px 44 16.111560 2 C px
73 11.657791 3 C px 15 10.094037 1 C px
103 9.908945 4 C py 161 -9.841070 6 C py
132 -9.337483 5 C py 74 -9.257894 3 C py
Vector 77 Occ=0.000000D+00 E= 2.013043D-01
MO Center= -4.6D-01, 2.1D-01, -5.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.924209 3 C s 130 -28.156966 5 C s
225 -27.093587 8 C s 196 -23.753770 7 Cl s
132 -23.236495 5 C py 14 17.291664 1 C s
73 14.949825 3 C px 159 14.644267 6 C s
102 -11.894477 4 C px 131 -9.656542 5 C px
Vector 78 Occ=0.000000D+00 E= 2.095103D-01
MO Center= 4.8D-01, 4.9D-01, 1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 27.827515 5 C s 14 -23.977685 1 C s
43 -16.670263 2 C s 161 15.372469 6 C py
132 11.948197 5 C py 15 11.510425 1 C px
16 11.465234 1 C py 74 10.344995 3 C py
196 10.302937 7 Cl s 72 -9.428435 3 C s
Vector 79 Occ=0.000000D+00 E= 2.149422D-01
MO Center= -7.0D-01, 7.1D-01, -4.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 32.384178 6 C s 43 -28.995172 2 C s
15 25.502033 1 C px 225 -24.318846 8 C s
130 23.573089 5 C s 73 23.195016 3 C px
161 16.723272 6 C py 16 15.148961 1 C py
72 -14.870510 3 C s 44 14.187033 2 C px
Vector 80 Occ=0.000000D+00 E= 2.384484D-01
MO Center= 2.2D-01, 9.8D-01, -1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -56.363218 8 C s 72 56.028892 3 C s
159 45.107663 6 C s 43 -31.926297 2 C s
73 21.867876 3 C px 16 19.970229 1 C py
161 19.821378 6 C py 15 17.417908 1 C px
44 16.359372 2 C px 130 -14.968858 5 C s
Vector 81 Occ=0.000000D+00 E= 2.457972D-01
MO Center= -1.0D+00, -3.2D-02, -1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.121734 1 C s 43 21.272579 2 C s
196 -20.100808 7 Cl s 161 -19.502701 6 C py
72 -17.569665 3 C s 225 16.299250 8 C s
159 -12.011150 6 C s 15 -11.685885 1 C px
132 -10.065305 5 C py 73 -8.004482 3 C px
Vector 82 Occ=0.000000D+00 E= 2.518569D-01
MO Center= -2.5D-01, 8.1D-02, -1.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 53.770968 5 C s 14 -29.813194 1 C s
161 18.284810 6 C py 196 -14.989520 7 Cl s
16 14.457672 1 C py 102 13.941217 4 C px
45 -12.113865 2 C py 72 -11.758156 3 C s
74 11.277196 3 C py 131 -10.031544 5 C px
Vector 83 Occ=0.000000D+00 E= 2.570503D-01
MO Center= 3.3D-01, 5.2D-01, 1.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 42.541785 8 C s 159 -32.907673 6 C s
72 -22.733714 3 C s 73 -19.189600 3 C px
43 18.512019 2 C s 15 -17.825513 1 C px
44 -17.683566 2 C px 130 14.042879 5 C s
14 -13.429092 1 C s 226 -10.288059 8 C px
Vector 84 Occ=0.000000D+00 E= 2.601705D-01
MO Center= -5.0D-02, 7.0D-01, 9.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 46.539276 3 C s 14 -36.120094 1 C s
15 -16.222711 1 C px 44 -16.281502 2 C px
103 -15.024688 4 C py 131 -14.283652 5 C px
159 -13.286827 6 C s 43 12.290715 2 C s
45 11.238458 2 C py 73 -10.955941 3 C px
Vector 85 Occ=0.000000D+00 E= 2.625281D-01
MO Center= 5.0D-01, 2.6D-01, -2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.127853 5 C s 14 -15.273704 1 C s
160 -7.192413 6 C px 102 6.888906 4 C px
161 6.578233 6 C py 15 5.763765 1 C px
225 5.553840 8 C s 72 -5.279719 3 C s
332 -4.873394 14 H s 302 4.715229 11 H s
Vector 86 Occ=0.000000D+00 E= 2.781325D-01
MO Center= 1.1D+00, 9.6D-01, 2.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.074618 3 C s 130 -20.031048 5 C s
159 -17.611592 6 C s 15 -16.753433 1 C px
43 13.986482 2 C s 44 -12.431449 2 C px
73 -12.128170 3 C px 225 10.833933 8 C s
161 -8.593494 6 C py 14 -8.282015 1 C s
Vector 87 Occ=0.000000D+00 E= 2.851822D-01
MO Center= 2.3D+00, 1.7D-01, -7.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.703121 1 C s 72 -16.282827 3 C s
225 -15.334508 8 C s 159 14.726309 6 C s
15 13.727221 1 C px 44 13.716774 2 C px
43 -9.942904 2 C s 73 9.090729 3 C px
196 8.177033 7 Cl s 131 6.156301 5 C px
Vector 88 Occ=0.000000D+00 E= 2.909027D-01
MO Center= 9.4D-01, 1.4D+00, -1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.970906 1 C py 130 10.903035 5 C s
14 -10.156608 1 C s 45 -9.763807 2 C py
302 -7.806751 11 H s 74 7.429399 3 C py
312 7.279517 12 H s 43 -6.982410 2 C s
196 -4.382069 7 Cl s 102 -3.979861 4 C px
Vector 89 Occ=0.000000D+00 E= 3.002622D-01
MO Center= 1.2D+00, 6.9D-01, 4.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 40.565799 3 C s 14 -31.036501 1 C s
44 -12.626482 2 C px 45 10.774453 2 C py
131 -10.192982 5 C px 160 9.140986 6 C px
130 -8.351434 5 C s 103 -7.644601 4 C py
161 6.822996 6 C py 102 -6.467350 4 C px
Vector 90 Occ=0.000000D+00 E= 3.048562D-01
MO Center= 1.8D+00, 8.5D-01, -4.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.713584 1 C s 72 -19.951617 3 C s
131 9.607382 5 C px 130 -9.002231 5 C s
73 8.095570 3 C px 16 -7.961835 1 C py
15 6.018787 1 C px 161 -5.617466 6 C py
302 5.483703 11 H s 44 5.094131 2 C px
Vector 91 Occ=0.000000D+00 E= 3.125573D-01
MO Center= 2.0D+00, 7.9D-03, -3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.515843 3 C s 130 -10.187185 5 C s
225 -9.954541 8 C s 73 8.083981 3 C px
159 7.364662 6 C s 43 -6.137478 2 C s
160 5.392694 6 C px 196 5.359250 7 Cl s
103 -3.917622 4 C py 15 3.494273 1 C px
Vector 92 Occ=0.000000D+00 E= 3.176986D-01
MO Center= 4.3D-01, 1.4D-01, -8.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.063682 1 C s 72 -20.235466 3 C s
44 15.457705 2 C px 103 14.713046 4 C py
225 -11.281006 8 C s 159 9.333244 6 C s
74 -7.875653 3 C py 196 7.892542 7 Cl s
322 7.670766 13 H s 73 7.622853 3 C px
Vector 93 Occ=0.000000D+00 E= 3.216896D-01
MO Center= -9.0D-02, 8.5D-01, -3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 33.277778 8 C s 159 -26.140676 6 C s
44 -24.780911 2 C px 43 21.731390 2 C s
14 -15.539407 1 C s 16 -14.482298 1 C py
160 -14.549022 6 C px 73 -14.372575 3 C px
15 -12.116769 1 C px 161 -10.315748 6 C py
Vector 94 Occ=0.000000D+00 E= 3.333596D-01
MO Center= 1.7D+00, 1.2D-01, -5.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 35.863226 5 C s 72 -29.372231 3 C s
102 19.194229 4 C px 45 -12.857723 2 C py
73 -12.065344 3 C px 225 9.280863 8 C s
74 8.670641 3 C py 312 7.737147 12 H s
16 7.290509 1 C py 322 -6.697038 13 H s
Vector 95 Occ=0.000000D+00 E= 3.460129D-01
MO Center= 6.2D-01, 7.4D-01, 2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 24.063190 3 C s 14 -16.427932 1 C s
15 -13.422878 1 C px 103 -10.580314 4 C py
283 -10.457621 10 O s 44 -9.895648 2 C px
132 9.842251 5 C py 225 8.993958 8 C s
221 8.637964 8 C s 302 -8.316600 11 H s
Vector 96 Occ=0.000000D+00 E= 3.587409D-01
MO Center= 1.4D+00, 8.0D-02, -3.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.465004 3 C s 102 -10.567940 4 C px
130 -10.001995 5 C s 283 -9.872475 10 O s
14 -8.878070 1 C s 44 -8.132889 2 C px
73 6.477051 3 C px 227 4.249367 8 C py
39 -3.775810 2 C s 228 3.655179 8 C pz
Vector 97 Occ=0.000000D+00 E= 3.769055D-01
MO Center= 6.8D-01, 2.5D-01, -1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.559407 3 C s 14 -18.252531 1 C s
15 -15.024115 1 C px 130 -12.180875 5 C s
44 -11.512830 2 C px 159 -10.568124 6 C s
43 10.037822 2 C s 73 -9.916182 3 C px
103 -9.552576 4 C py 131 -7.923501 5 C px
Vector 98 Occ=0.000000D+00 E= 3.989525D-01
MO Center= -2.4D-01, 8.6D-01, 3.5D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.483726 1 C s 73 10.337667 3 C px
130 -9.461994 5 C s 39 7.003236 2 C s
132 -6.486230 5 C py 283 -5.566325 10 O s
102 -5.379346 4 C px 74 -5.073088 3 C py
196 -4.430510 7 Cl s 68 4.199546 3 C s
Vector 99 Occ=0.000000D+00 E= 4.068667D-01
MO Center= -3.9D-01, -2.6D-01, -1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.166986 3 C s 225 -11.655729 8 C s
130 -8.166733 5 C s 159 6.698025 6 C s
221 5.670028 8 C s 254 -4.899066 9 O s
73 4.434417 3 C px 39 -4.310329 2 C s
43 -3.956602 2 C s 44 2.996395 2 C px
Vector 100 Occ=0.000000D+00 E= 4.109120D-01
MO Center= -1.6D-01, -3.7D-01, -1.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.832960 3 C s 130 -15.981427 5 C s
225 -10.755702 8 C s 102 -6.762680 4 C px
159 6.764787 6 C s 73 5.945280 3 C px
14 4.452581 1 C s 126 4.284595 5 C s
97 3.263192 4 C s 103 -3.255947 4 C py
Vector 101 Occ=0.000000D+00 E= 4.167058D-01
MO Center= -1.4D+00, -1.5D+00, -3.4D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.042793 5 C s 16 4.501779 1 C py
126 -4.207985 5 C s 74 3.620868 3 C py
45 -3.396822 2 C py 75 2.721531 3 C pz
72 -2.578100 3 C s 43 -2.554706 2 C s
227 -2.468431 8 C py 44 2.433568 2 C px
Vector 102 Occ=0.000000D+00 E= 4.275426D-01
MO Center= -6.9D-01, 2.4D-01, 5.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 14.160462 8 C s 14 12.987893 1 C s
72 -11.955508 3 C s 43 10.589280 2 C s
159 -9.847804 6 C s 161 -8.445671 6 C py
16 -6.857599 1 C py 130 -5.950583 5 C s
15 -5.660612 1 C px 160 -5.574535 6 C px
Vector 103 Occ=0.000000D+00 E= 4.395715D-01
MO Center= -5.4D-01, -4.2D-01, 2.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.991420 3 C s 103 -3.912998 4 C py
43 3.710618 2 C s 102 -3.596478 4 C px
196 -3.585420 7 Cl s 10 3.515518 1 C s
130 -3.233252 5 C s 15 -3.018827 1 C px
126 3.019742 5 C s 160 -2.432291 6 C px
Vector 104 Occ=0.000000D+00 E= 4.415350D-01
MO Center= -1.4D+00, -1.2D+00, 1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.858053 2 C s 159 -6.739347 6 C s
72 6.298900 3 C s 130 -6.088901 5 C s
225 5.530528 8 C s 73 -5.033500 3 C px
45 4.865977 2 C py 16 -4.452307 1 C py
15 -4.234769 1 C px 44 -4.185476 2 C px
Vector 105 Occ=0.000000D+00 E= 4.442735D-01
MO Center= -1.1D+00, -8.2D-01, 9.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.684428 3 C s 159 10.526135 6 C s
225 -9.190439 8 C s 43 -8.556007 2 C s
73 7.973033 3 C px 14 -7.385479 1 C s
103 -6.689674 4 C py 161 5.679063 6 C py
16 4.980231 1 C py 15 4.793689 1 C px
Vector 106 Occ=0.000000D+00 E= 4.522788D-01
MO Center= -9.4D-01, -3.4D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.731144 3 C s 73 -8.962901 3 C px
14 -7.776593 1 C s 43 6.425081 2 C s
159 -5.217328 6 C s 39 -4.970629 2 C s
283 4.540573 10 O s 131 -3.996711 5 C px
221 -3.830631 8 C s 15 -3.769054 1 C px
Vector 107 Occ=0.000000D+00 E= 4.621452D-01
MO Center= -6.4D-01, -6.7D-01, 1.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.244074 5 C s 72 -15.919827 3 C s
97 9.837166 4 C s 14 -9.340058 1 C s
196 -9.357601 7 Cl s 132 -7.913207 5 C py
161 7.839718 6 C py 102 6.938052 4 C px
103 6.406125 4 C py 131 -5.536343 5 C px
Vector 108 Occ=0.000000D+00 E= 4.701345D-01
MO Center= -1.1D+00, 1.0D-01, -2.8D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.694739 3 C s 130 -12.565223 5 C s
14 -7.527724 1 C s 155 -7.000423 6 C s
225 -6.577526 8 C s 132 6.145686 5 C py
196 5.996272 7 Cl s 10 5.417304 1 C s
102 -4.880863 4 C px 103 -4.723755 4 C py
Vector 109 Occ=0.000000D+00 E= 4.825708D-01
MO Center= -6.7D-01, 2.4D-01, 7.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.365793 6 C s 225 -15.896056 8 C s
43 -13.233541 2 C s 161 9.875122 6 C py
130 9.512806 5 C s 15 8.892383 1 C px
16 7.701151 1 C py 44 7.295489 2 C px
14 -7.190900 1 C s 221 -7.214297 8 C s
Vector 110 Occ=0.000000D+00 E= 4.885046D-01
MO Center= -3.9D-01, -1.8D-01, -9.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.363638 3 C s 130 -19.073442 5 C s
102 -11.458834 4 C px 225 -9.597149 8 C s
73 8.975842 3 C px 97 8.006016 4 C s
221 -7.110303 8 C s 132 -6.084491 5 C py
196 -5.691673 7 Cl s 69 5.544314 3 C px
Vector 111 Occ=0.000000D+00 E= 4.958621D-01
MO Center= -3.0D-02, 4.0D-01, 3.3D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.356857 3 C s 225 -13.348254 8 C s
221 -12.896433 8 C s 159 8.056564 6 C s
130 -7.548351 5 C s 131 -7.518685 5 C px
132 -6.417140 5 C py 196 -5.596823 7 Cl s
39 5.077095 2 C s 155 4.946737 6 C s
Vector 112 Occ=0.000000D+00 E= 5.015619D-01
MO Center= -8.9D-01, 1.2D+00, 5.9D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.084142 3 C s 14 -5.764195 1 C s
131 -5.338167 5 C px 130 -5.063593 5 C s
225 -4.717687 8 C s 196 -4.351002 7 Cl s
126 3.745198 5 C s 132 -3.510184 5 C py
341 -2.379072 15 H s 45 2.293944 2 C py
Vector 113 Occ=0.000000D+00 E= 5.218720D-01
MO Center= -7.7D-01, -7.2D-01, 7.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.635030 3 C s 130 -21.636622 5 C s
196 -20.122718 7 Cl s 132 -15.822273 5 C py
126 12.066642 5 C s 131 -11.286452 5 C px
225 -10.775997 8 C s 43 7.575125 2 C s
102 -6.539849 4 C px 16 -6.363310 1 C py
Vector 114 Occ=0.000000D+00 E= 5.271700D-01
MO Center= -3.9D-01, 3.1D-02, 1.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -7.440223 7 Cl s 14 7.132355 1 C s
132 -5.594504 5 C py 72 -5.000712 3 C s
68 3.663902 3 C s 126 3.652694 5 C s
161 -3.599813 6 C py 43 3.380728 2 C s
16 -3.252263 1 C py 103 2.830739 4 C py
Vector 115 Occ=0.000000D+00 E= 5.353495D-01
MO Center= -8.4D-02, 8.3D-01, -1.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.420609 3 C s 225 -12.949902 8 C s
159 9.300222 6 C s 14 -9.236385 1 C s
161 6.394761 6 C py 43 -5.728527 2 C s
131 -4.741435 5 C px 16 4.201376 1 C py
221 -3.975375 8 C s 15 3.861201 1 C px
Vector 116 Occ=0.000000D+00 E= 5.486684D-01
MO Center= 8.6D-01, 1.3D+00, 6.2D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
341 7.234028 15 H s 225 6.430756 8 C s
44 -5.625082 2 C px 130 -5.572703 5 C s
39 4.683251 2 C s 159 -4.665161 6 C s
283 -4.466129 10 O s 15 -3.156550 1 C px
126 -3.081767 5 C s 102 -2.974902 4 C px
Vector 117 Occ=0.000000D+00 E= 5.625227D-01
MO Center= 8.1D-02, 5.2D-01, 1.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 11.346807 8 C s 43 11.253543 2 C s
68 10.915894 3 C s 159 -10.729892 6 C s
196 -10.072289 7 Cl s 39 -9.434949 2 C s
72 -9.102388 3 C s 14 8.657911 1 C s
132 -7.809570 5 C py 161 -7.820984 6 C py
Vector 118 Occ=0.000000D+00 E= 5.675364D-01
MO Center= 5.1D-01, 5.2D-01, -4.0D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.306856 3 C s 14 -16.253120 1 C s
130 -11.791822 5 C s 68 -10.881339 3 C s
10 10.487544 1 C s 155 -8.502390 6 C s
15 -7.787869 1 C px 44 -7.563366 2 C px
45 6.906470 2 C py 102 -6.265293 4 C px
Vector 119 Occ=0.000000D+00 E= 5.694150D-01
MO Center= 2.1D-01, 2.5D-02, -2.2D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 8.206197 8 C s 72 -5.274408 3 C s
159 -5.288066 6 C s 16 -4.795777 1 C py
44 -3.586821 2 C px 43 3.304391 2 C s
45 3.181386 2 C py 254 -3.152394 9 O s
226 -2.932275 8 C px 68 2.865898 3 C s
Vector 120 Occ=0.000000D+00 E= 5.838716D-01
MO Center= -1.0D+00, 9.1D-01, 2.0D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.287708 1 C s 130 6.242046 5 C s
72 -3.759463 3 C s 155 -3.644166 6 C s
16 3.336665 1 C py 221 3.024159 8 C s
301 -2.875849 11 H s 102 2.550026 4 C px
39 -2.215412 2 C s 311 2.172313 12 H s
Vector 121 Occ=0.000000D+00 E= 5.932548D-01
MO Center= 1.2D-01, 6.9D-01, 2.4D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.648789 1 C s 130 -11.480410 5 C s
196 11.527001 7 Cl s 221 10.432150 8 C s
44 7.545819 2 C px 155 7.511955 6 C s
39 7.366444 2 C s 10 -6.516885 1 C s
132 5.743755 5 C py 131 5.691527 5 C px
Vector 122 Occ=0.000000D+00 E= 6.030495D-01
MO Center= -1.0D+00, 1.3D+00, -4.9D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.792650 5 C s 10 11.774433 1 C s
14 -11.796571 1 C s 16 10.283625 1 C py
43 -8.702765 2 C s 159 8.135684 6 C s
161 7.297399 6 C py 155 -7.162417 6 C s
225 -6.586904 8 C s 45 -5.295605 2 C py
Vector 123 Occ=0.000000D+00 E= 6.088717D-01
MO Center= -1.0D+00, 7.7D-01, 1.3D-03, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.922889 3 C s 14 -9.008009 1 C s
39 -7.387511 2 C s 225 -7.253534 8 C s
130 -6.998646 5 C s 161 5.981636 6 C py
131 -5.891592 5 C px 16 -5.600678 1 C py
132 -5.186411 5 C py 180 -4.440929 7 Cl s
Vector 124 Occ=0.000000D+00 E= 6.168332D-01
MO Center= -1.5D-01, 2.3D-02, 1.7D-03, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 24.045452 3 C s 225 -16.456912 8 C s
130 -16.231643 5 C s 159 11.435972 6 C s
102 -10.333188 4 C px 155 -9.701359 6 C s
73 9.554812 3 C px 39 7.823343 2 C s
126 7.057807 5 C s 160 5.779829 6 C px
Vector 125 Occ=0.000000D+00 E= 6.265131D-01
MO Center= -2.3D-02, 1.1D+00, -2.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 11.433363 1 C px 130 11.443544 5 C s
43 -10.591615 2 C s 159 10.180311 6 C s
161 8.885637 6 C py 14 -7.719802 1 C s
45 -7.078145 2 C py 225 -6.775705 8 C s
73 6.290858 3 C px 155 -4.710013 6 C s
Vector 126 Occ=0.000000D+00 E= 6.366913D-01
MO Center= -1.0D+00, -5.4D-01, 4.7D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 18.278447 7 Cl s 43 -11.174740 2 C s
132 10.777724 5 C py 180 -9.077029 7 Cl s
159 8.152777 6 C s 225 -7.759754 8 C s
15 6.536696 1 C px 221 6.207256 8 C s
73 6.126170 3 C px 161 5.899700 6 C py
Vector 127 Occ=0.000000D+00 E= 6.415588D-01
MO Center= -6.3D-01, 7.8D-02, 4.1D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.015582 1 C s 130 -18.445255 5 C s
225 -14.886302 8 C s 126 12.034844 5 C s
10 -10.909032 1 C s 159 9.885560 6 C s
73 9.798186 3 C px 44 9.660226 2 C px
74 -8.368463 3 C py 15 8.283458 1 C px
Vector 128 Occ=0.000000D+00 E= 6.437758D-01
MO Center= -4.5D-01, 6.7D-01, -1.9D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.381129 1 C s 130 -9.588002 5 C s
225 -8.978768 8 C s 10 -6.811642 1 C s
73 6.248770 3 C px 159 6.153827 6 C s
126 6.027456 5 C s 132 -5.702261 5 C py
196 -5.223505 7 Cl s 39 5.155840 2 C s
Vector 129 Occ=0.000000D+00 E= 6.495896D-01
MO Center= -7.7D-01, 3.6D-01, -4.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 34.996830 3 C s 130 -20.820173 5 C s
160 12.354279 6 C px 225 -10.596993 8 C s
131 -8.921108 5 C px 45 8.261235 2 C py
14 -7.976710 1 C s 15 -7.132817 1 C px
103 -5.738426 4 C py 332 5.396599 14 H s
Vector 130 Occ=0.000000D+00 E= 6.631417D-01
MO Center= -3.0D-04, 4.4D-02, -1.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.331178 1 C s 132 -11.155427 5 C py
103 10.495060 4 C py 73 9.233346 3 C px
72 -8.972697 3 C s 221 8.178030 8 C s
74 -7.721980 3 C py 130 -7.713019 5 C s
15 6.803606 1 C px 97 -6.344303 4 C s
Vector 131 Occ=0.000000D+00 E= 6.669498D-01
MO Center= -8.7D-01, 6.4D-02, 7.7D-03, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.318638 3 C s 14 -21.868594 1 C s
225 -17.387170 8 C s 159 13.987086 6 C s
155 -12.773340 6 C s 43 -12.565108 2 C s
160 11.666935 6 C px 161 11.136180 6 C py
103 -10.724344 4 C py 131 -9.188640 5 C px
Vector 132 Occ=0.000000D+00 E= 6.744921D-01
MO Center= 3.8D-02, 4.8D-01, 3.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.776856 5 C s 225 12.282259 8 C s
14 -11.002432 1 C s 73 -10.383704 3 C px
159 -9.018158 6 C s 74 8.082408 3 C py
45 -7.750370 2 C py 15 -7.686847 1 C px
16 6.725193 1 C py 155 6.542337 6 C s
Vector 133 Occ=0.000000D+00 E= 6.876838D-01
MO Center= -7.8D-02, 3.5D-01, 6.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 13.418770 7 Cl s 130 -11.369506 5 C s
221 -9.249306 8 C s 97 -7.931491 4 C s
45 7.581224 2 C py 39 7.428475 2 C s
225 -6.901150 8 C s 132 6.247031 5 C py
10 5.787907 1 C s 312 -5.145052 12 H s
Vector 134 Occ=0.000000D+00 E= 6.954503D-01
MO Center= 4.3D-01, 1.7D-01, -2.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.812418 1 C s 130 -11.085315 5 C s
225 -9.553106 8 C s 44 8.362934 2 C px
221 -6.394602 8 C s 159 6.085202 6 C s
254 5.695888 9 O s 74 -5.424678 3 C py
103 5.387322 4 C py 72 -5.276285 3 C s
Vector 135 Occ=0.000000D+00 E= 7.193271D-01
MO Center= -2.1D-01, 3.4D-01, -2.5D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.460144 3 C s 97 8.688322 4 C s
14 -7.934910 1 C s 196 -6.882061 7 Cl s
44 -6.380211 2 C px 225 5.681474 8 C s
15 -5.526907 1 C px 155 5.421762 6 C s
159 -4.616667 6 C s 68 -4.563196 3 C s
Vector 136 Occ=0.000000D+00 E= 7.258860D-01
MO Center= 8.1D-01, 6.9D-01, -9.0D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.945335 3 C s 39 9.710029 2 C s
69 8.931646 3 C px 14 -8.005729 1 C s
222 7.522456 8 C px 221 -5.282158 8 C s
44 -4.738068 2 C px 41 -4.666557 2 C py
225 4.470569 8 C s 155 4.385858 6 C s
Vector 137 Occ=0.000000D+00 E= 7.376833D-01
MO Center= -2.9D-01, 1.8D-01, 3.8D-03, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -6.187297 4 C s 126 6.189671 5 C s
14 6.032528 1 C s 68 5.977187 3 C s
155 -5.080175 6 C s 39 -4.715405 2 C s
16 -4.064279 1 C py 225 -3.982529 8 C s
283 3.999202 10 O s 130 -3.783703 5 C s
Vector 138 Occ=0.000000D+00 E= 7.488902D-01
MO Center= -4.8D-01, 6.1D-01, 2.6D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.334330 5 C s 97 -11.399873 4 C s
16 -9.071419 1 C py 225 8.991443 8 C s
68 8.432822 3 C s 43 8.269023 2 C s
159 -7.472159 6 C s 10 6.864804 1 C s
155 -6.805305 6 C s 39 -6.529725 2 C s
Vector 139 Occ=0.000000D+00 E= 7.595173D-01
MO Center= -7.2D-01, 4.9D-02, -7.3D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.268578 5 C s 10 7.100465 1 C s
14 -6.881854 1 C s 39 -6.516951 2 C s
225 6.245960 8 C s 43 5.587060 2 C s
155 -5.284716 6 C s 73 -5.057351 3 C px
159 -4.732949 6 C s 44 -4.527498 2 C px
Vector 140 Occ=0.000000D+00 E= 7.921359D-01
MO Center= -1.1D+00, 2.7D-01, -1.7D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.192802 5 C s 159 10.766405 6 C s
43 -9.646820 2 C s 225 -9.516533 8 C s
157 -8.455273 6 C py 161 8.081187 6 C py
15 7.208830 1 C px 11 -7.034009 1 C px
16 6.244875 1 C py 126 -6.116076 5 C s
Vector 141 Occ=0.000000D+00 E= 8.020293D-01
MO Center= 7.6D-01, 8.3D-01, 1.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.538240 2 C s 70 -11.503346 3 C py
97 -11.297936 4 C s 14 8.709558 1 C s
72 -5.982147 3 C s 99 -5.656192 4 C py
10 -4.153066 1 C s 155 -4.140486 6 C s
223 4.060682 8 C py 130 -3.708559 5 C s
Vector 142 Occ=0.000000D+00 E= 8.114630D-01
MO Center= 4.8D-01, 6.7D-01, 1.9D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 7.489709 8 C s 68 -6.450581 3 C s
14 6.333389 1 C s 72 -4.567093 3 C s
69 -4.308738 3 C px 222 -3.686910 8 C px
70 -3.548071 3 C py 127 -3.483140 5 C px
98 -3.360657 4 C px 156 -3.256511 6 C px
Vector 143 Occ=0.000000D+00 E= 8.571027D-01
MO Center= -1.3D-01, 4.5D-01, 3.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.356360 3 C s 39 -7.766470 2 C s
70 7.341551 3 C py 98 4.644176 4 C px
127 4.301339 5 C px 41 4.071754 2 C py
40 -3.787796 2 C px 72 3.605170 3 C s
283 3.550294 10 O s 221 -3.378329 8 C s
Vector 144 Occ=0.000000D+00 E= 8.705061D-01
MO Center= 7.0D-01, 5.8D-01, -9.0D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.178455 3 C s 97 -9.324048 4 C s
225 -6.084527 8 C s 159 5.846802 6 C s
72 4.840273 3 C s 99 -4.015456 4 C py
70 -3.755137 3 C py 73 3.375086 3 C px
64 -3.351005 3 C s 126 3.249992 5 C s
Vector 145 Occ=0.000000D+00 E= 8.765681D-01
MO Center= 2.1D-01, 4.3D-01, 2.9D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.001491 4 C s 69 6.283463 3 C px
225 5.635816 8 C s 68 -5.178853 3 C s
159 -3.738443 6 C s 39 3.302419 2 C s
130 -3.251660 5 C s 102 -3.145235 4 C px
44 -3.100893 2 C px 221 -2.840282 8 C s
Vector 146 Occ=0.000000D+00 E= 8.822915D-01
MO Center= 4.7D-01, 7.2D-01, -6.8D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.676429 5 C s 98 6.858220 4 C px
70 6.611129 3 C py 40 -6.004000 2 C px
283 -5.785548 10 O s 73 5.489383 3 C px
14 5.418486 1 C s 39 -5.334827 2 C s
225 -4.553920 8 C s 159 4.345093 6 C s
Vector 147 Occ=0.000000D+00 E= 9.115131D-01
MO Center= -1.1D+00, -1.0D+00, 8.7D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 8.777414 5 C px 180 7.641056 7 Cl s
97 -7.215046 4 C s 155 4.442269 6 C s
72 4.152608 3 C s 99 3.707420 4 C py
98 3.396248 4 C px 179 -2.703374 7 Cl s
41 2.498260 2 C py 39 -2.352721 2 C s
Vector 148 Occ=0.000000D+00 E= 9.225384D-01
MO Center= -1.0D+00, -9.4D-01, 1.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.182379 4 C s 155 -8.648368 6 C s
180 8.068223 7 Cl s 128 6.944748 5 C py
127 -6.413329 5 C px 225 -6.075511 8 C s
39 -5.087506 2 C s 159 4.681592 6 C s
72 4.621458 3 C s 157 3.986874 6 C py
Vector 149 Occ=0.000000D+00 E= 9.491161D-01
MO Center= 2.0D-01, 7.5D-01, 4.6D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -7.637140 6 C s 10 6.946636 1 C s
14 6.405427 1 C s 156 -5.223938 6 C px
126 4.818498 5 C s 12 -4.389170 1 C py
72 -4.354390 3 C s 73 3.650792 3 C px
70 -3.554031 3 C py 11 3.084215 1 C px
Vector 150 Occ=0.000000D+00 E= 9.574528D-01
MO Center= 2.4D-01, 7.2D-01, 1.3D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 5.988628 8 C s 283 -4.287542 10 O s
39 -3.091659 2 C s 72 -2.541997 3 C s
254 -2.552198 9 O s 70 2.161103 3 C py
341 2.024122 15 H s 225 1.988161 8 C s
10 1.839056 1 C s 129 -1.508870 5 C pz
Vector 151 Occ=0.000000D+00 E= 9.885819D-01
MO Center= 2.6D-01, 7.4D-01, 7.3D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.351854 4 C s 283 5.559419 10 O s
39 -4.775022 2 C s 155 -3.980526 6 C s
70 3.777755 3 C py 221 -3.460485 8 C s
10 3.326646 1 C s 41 3.022106 2 C py
12 -2.848534 1 C py 127 -2.616340 5 C px
Vector 152 Occ=0.000000D+00 E= 9.965407D-01
MO Center= -4.0D-01, 3.8D-01, -9.1D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.320008 4 C s 130 -8.103207 5 C s
128 -6.631810 5 C py 126 -6.333501 5 C s
72 5.755434 3 C s 127 -5.749865 5 C px
180 -5.750179 7 Cl s 99 5.136158 4 C py
221 -4.337594 8 C s 98 -3.867711 4 C px
Vector 153 Occ=0.000000D+00 E= 1.004508D+00
MO Center= 6.2D-01, 8.1D-01, 2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -11.167955 2 C s 10 10.725663 1 C s
155 -9.186987 6 C s 68 5.231317 3 C s
12 -5.082900 1 C py 97 5.099616 4 C s
41 4.986850 2 C py 127 -4.811596 5 C px
130 -4.296332 5 C s 11 3.978134 1 C px
Vector 154 Occ=0.000000D+00 E= 1.018595D+00
MO Center= 1.1D+00, 1.0D+00, 4.1D-03, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.572659 5 C s 127 3.555734 5 C px
97 -3.051673 4 C s 130 2.656159 5 C s
225 -2.546332 8 C s 159 2.528294 6 C s
180 2.403931 7 Cl s 128 2.328601 5 C py
254 -2.300705 9 O s 14 -2.247111 1 C s
Vector 155 Occ=0.000000D+00 E= 1.036874D+00
MO Center= -6.8D-01, 7.7D-01, -9.0D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.622590 7 Cl s 132 4.044225 5 C py
126 -3.602958 5 C s 39 -3.252353 2 C s
14 -3.138074 1 C s 10 -2.944929 1 C s
157 -2.314957 6 C py 68 -2.239614 3 C s
254 -2.027486 9 O s 97 -2.016771 4 C s
Vector 156 Occ=0.000000D+00 E= 1.041449D+00
MO Center= 3.6D-01, 4.2D-01, 3.3D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 6.321292 8 C s 69 -5.419198 3 C px
68 -4.709851 3 C s 279 -3.597461 10 O s
155 3.253835 6 C s 73 -2.822752 3 C px
250 -2.756333 9 O s 130 2.738685 5 C s
97 -2.717152 4 C s 70 -2.647619 3 C py
Vector 157 Occ=0.000000D+00 E= 1.052636D+00
MO Center= 1.8D-01, 4.7D-01, -1.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 9.770604 8 C s 69 -8.365299 3 C px
97 -5.368059 4 C s 155 4.406692 6 C s
222 -3.554754 8 C px 159 -3.122477 6 C s
98 2.699514 4 C px 10 -2.671814 1 C s
43 2.643139 2 C s 68 -2.412110 3 C s
Vector 158 Occ=0.000000D+00 E= 1.062903D+00
MO Center= 2.7D-01, 1.0D+00, 7.4D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.781437 6 C s 225 -6.986726 8 C s
97 6.709133 4 C s 70 5.948629 3 C py
283 4.549072 10 O s 159 4.302771 6 C s
128 -4.239322 5 C py 72 4.197204 3 C s
99 4.193765 4 C py 279 -4.158915 10 O s
Vector 159 Occ=0.000000D+00 E= 1.083953D+00
MO Center= 1.6D+00, 8.0D-01, -9.6D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.860168 2 C s 72 12.660067 3 C s
10 -10.775559 1 C s 14 -7.716823 1 C s
68 -7.625643 3 C s 44 -7.383006 2 C px
130 -6.518406 5 C s 69 6.405786 3 C px
41 -6.213089 2 C py 155 5.919628 6 C s
Vector 160 Occ=0.000000D+00 E= 1.092581D+00
MO Center= 7.6D-01, 5.4D-01, 1.4D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.142417 6 C s 10 -7.124054 1 C s
279 6.956930 10 O s 39 6.598109 2 C s
156 5.076279 6 C px 126 -4.978298 5 C s
283 -4.753719 10 O s 221 4.522448 8 C s
225 4.140580 8 C s 128 -3.923825 5 C py
Vector 161 Occ=0.000000D+00 E= 1.106635D+00
MO Center= 1.4D+00, 1.2D+00, 2.4D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.366520 2 C s 72 -11.955345 3 C s
68 -10.629227 3 C s 155 6.812906 6 C s
41 -6.476669 2 C py 14 6.075529 1 C s
70 -5.461098 3 C py 10 -4.921817 1 C s
69 4.427507 3 C px 130 4.409943 5 C s
Vector 162 Occ=0.000000D+00 E= 1.113128D+00
MO Center= 7.6D-01, 6.1D-01, -7.9D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.047717 3 C s 155 15.231256 6 C s
39 12.357988 2 C s 130 -12.240278 5 C s
225 -10.939498 8 C s 126 -8.870854 5 C s
68 -8.027778 3 C s 10 -7.521617 1 C s
159 7.068176 6 C s 128 -6.535735 5 C py
Vector 163 Occ=0.000000D+00 E= 1.128727D+00
MO Center= 3.0D+00, 5.8D-01, -4.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.509314 3 C s 97 -6.178638 4 C s
254 -6.204172 9 O s 130 -5.887612 5 C s
283 4.798622 10 O s 225 -4.651922 8 C s
227 -4.029640 8 C py 68 3.824090 3 C s
126 2.872215 5 C s 228 -2.780190 8 C pz
Vector 164 Occ=0.000000D+00 E= 1.138267D+00
MO Center= 5.7D-01, 7.7D-01, -2.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.310389 1 C s 72 -7.252880 3 C s
155 -5.206306 6 C s 39 -4.706695 2 C s
225 4.545924 8 C s 40 4.104508 2 C px
68 3.769265 3 C s 157 -3.581909 6 C py
130 3.267925 5 C s 156 -3.263913 6 C px
Vector 165 Occ=0.000000D+00 E= 1.157716D+00
MO Center= -5.4D-01, 1.9D-01, 1.6D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 33.205638 4 C s 10 -28.183642 1 C s
126 -21.632013 5 C s 39 19.950971 2 C s
155 17.610598 6 C s 68 -16.917838 3 C s
14 11.438369 1 C s 69 10.861098 3 C px
98 -10.252620 4 C px 12 9.935575 1 C py
Vector 166 Occ=0.000000D+00 E= 1.162056D+00
MO Center= 1.7D-01, 4.3D-01, -9.1D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 26.289455 4 C s 155 25.955158 6 C s
39 25.671902 2 C s 68 -22.534750 3 C s
69 21.082601 3 C px 126 -20.620551 5 C s
10 -19.693983 1 C s 221 -15.365097 8 C s
99 13.334469 4 C py 41 -11.826697 2 C py
Vector 167 Occ=0.000000D+00 E= 1.173819D+00
MO Center= 8.6D-01, 5.4D-01, -8.2D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.549244 2 C s 126 -11.187301 5 C s
72 -8.101242 3 C s 130 6.614729 5 C s
70 -6.394489 3 C py 41 -6.234247 2 C py
98 -6.054845 4 C px 68 -5.077573 3 C s
69 4.645233 3 C px 10 -3.881893 1 C s
Vector 168 Occ=0.000000D+00 E= 1.183142D+00
MO Center= 3.6D-01, 2.1D-01, -4.4D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.571551 1 C s 68 6.984928 3 C s
97 -5.926307 4 C s 39 -5.286821 2 C s
99 -5.215589 4 C py 155 -4.851462 6 C s
157 -4.677814 6 C py 72 4.551857 3 C s
14 -4.242217 1 C s 12 -3.917124 1 C py
Vector 169 Occ=0.000000D+00 E= 1.194250D+00
MO Center= 6.7D-01, 3.8D-01, -5.8D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 24.271090 5 C s 97 -17.077430 4 C s
39 -15.553264 2 C s 72 15.342577 3 C s
68 14.536295 3 C s 10 10.870785 1 C s
155 -10.835159 6 C s 221 -8.798939 8 C s
128 6.911303 5 C py 14 -6.426598 1 C s
Vector 170 Occ=0.000000D+00 E= 1.205951D+00
MO Center= 8.7D-01, 7.3D-01, -3.3D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 27.139999 3 C s 155 -23.877965 6 C s
10 22.903750 1 C s 126 19.119030 5 C s
97 -14.877566 4 C s 39 -13.508156 2 C s
156 -10.764291 6 C px 221 -8.585705 8 C s
128 8.525559 5 C py 12 -7.651315 1 C py
Vector 171 Occ=0.000000D+00 E= 1.223131D+00
MO Center= 9.4D-01, 7.5D-01, -2.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 9.215320 8 C s 250 8.764808 9 O s
72 -8.028269 3 C s 159 -5.985634 6 C s
222 -5.063329 8 C px 14 4.848970 1 C s
161 -4.435866 6 C py 43 4.396914 2 C s
10 -4.331948 1 C s 131 4.339601 5 C px
Vector 172 Occ=0.000000D+00 E= 1.240748D+00
MO Center= 5.8D-01, 3.7D-01, -3.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.831610 3 C s 130 -8.915015 5 C s
221 -6.967137 8 C s 39 -6.800093 2 C s
126 6.007838 5 C s 10 5.666803 1 C s
131 -5.645683 5 C px 14 -5.397477 1 C s
225 -4.997985 8 C s 11 4.867607 1 C px
Vector 173 Occ=0.000000D+00 E= 1.252727D+00
MO Center= -1.6D-01, 6.4D-01, -6.5D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.728382 2 C s 155 -8.639895 6 C s
14 -4.905363 1 C s 43 -4.652329 2 C s
11 -4.557948 1 C px 159 3.865617 6 C s
130 3.824126 5 C s 132 3.513902 5 C py
157 -3.342281 6 C py 15 3.220422 1 C px
Vector 174 Occ=0.000000D+00 E= 1.287503D+00
MO Center= -2.7D-01, 9.6D-01, 6.0D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.421024 5 C s 130 -11.187129 5 C s
157 8.517269 6 C py 43 8.161924 2 C s
159 -7.839837 6 C s 11 7.243666 1 C px
14 7.267810 1 C s 161 -6.587081 6 C py
15 -6.202527 1 C px 225 6.131778 8 C s
Vector 175 Occ=0.000000D+00 E= 1.287956D+00
MO Center= -8.9D-01, 9.0D-01, -4.9D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 13.160987 8 C s 159 -11.504770 6 C s
39 -9.409755 2 C s 126 -8.625455 5 C s
97 7.749774 4 C s 43 7.224734 2 C s
155 6.978087 6 C s 221 6.847579 8 C s
10 6.481494 1 C s 73 -6.361364 3 C px
Vector 176 Occ=0.000000D+00 E= 1.302901D+00
MO Center= 2.1D-01, 8.8D-01, -1.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.301558 3 C s 72 -17.125647 3 C s
97 -12.889611 4 C s 14 10.423936 1 C s
10 -5.739546 1 C s 99 -5.576291 4 C py
130 5.502006 5 C s 102 5.401613 4 C px
250 -4.970698 9 O s 44 4.338213 2 C px
Vector 177 Occ=0.000000D+00 E= 1.309689D+00
MO Center= -1.2D-01, 9.9D-01, -6.9D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 11.119346 8 C s 10 -9.378792 1 C s
68 -7.588524 3 C s 97 4.231832 4 C s
157 4.073804 6 C py 14 4.039332 1 C s
155 3.746225 6 C s 12 3.720920 1 C py
127 -2.616455 5 C px 217 -2.543069 8 C s
Vector 178 Occ=0.000000D+00 E= 1.321401D+00
MO Center= 2.3D-03, 1.1D+00, -1.2D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 14.361634 1 C s 72 10.991828 3 C s
14 -9.077334 1 C s 40 8.446446 2 C px
68 -6.731326 3 C s 39 -5.559348 2 C s
45 5.428298 2 C py 11 5.270226 1 C px
15 -4.364058 1 C px 73 -4.171429 3 C px
Vector 179 Occ=0.000000D+00 E= 1.331241D+00
MO Center= -1.2D-01, 5.7D-01, 6.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.660701 1 C s 68 -6.549772 3 C s
14 -5.427457 1 C s 221 5.268105 8 C s
127 4.540426 5 C px 157 -4.520737 6 C py
130 4.129201 5 C s 126 -3.684580 5 C s
70 -2.801807 3 C py 97 -2.788689 4 C s
Vector 180 Occ=0.000000D+00 E= 1.336227D+00
MO Center= 1.4D-01, 3.2D-01, 1.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.278655 5 C s 68 -11.721084 3 C s
72 11.037142 3 C s 130 -7.553187 5 C s
155 -6.454402 6 C s 69 -5.654617 3 C px
98 4.936705 4 C px 97 -4.151622 4 C s
103 -3.884617 4 C py 225 -3.629610 8 C s
Vector 181 Occ=0.000000D+00 E= 1.340352D+00
MO Center= -8.9D-01, 3.3D-01, -2.7D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.900078 5 C s 39 6.974116 2 C s
97 -6.159345 4 C s 132 5.633196 5 C py
69 5.440626 3 C px 196 5.365467 7 Cl s
68 -5.104551 3 C s 155 -4.592403 6 C s
221 -4.242824 8 C s 127 3.831377 5 C px
Vector 182 Occ=0.000000D+00 E= 1.353252D+00
MO Center= -5.6D-01, 7.7D-02, -5.7D-04, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.132445 5 C s 72 12.160246 3 C s
68 -11.340962 3 C s 130 -7.526031 5 C s
225 -7.410619 8 C s 39 7.037829 2 C s
132 -6.584419 5 C py 196 -6.560934 7 Cl s
97 6.310010 4 C s 73 4.919050 3 C px
Vector 183 Occ=0.000000D+00 E= 1.374339D+00
MO Center= -2.7D-01, 2.7D-01, 1.7D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 14.322325 3 C s 97 -11.039795 4 C s
225 8.300308 8 C s 14 -7.513950 1 C s
39 -7.059110 2 C s 159 -6.662807 6 C s
126 6.042636 5 C s 44 -5.246830 2 C px
127 5.067698 5 C px 43 4.991097 2 C s
Vector 184 Occ=0.000000D+00 E= 1.380094D+00
MO Center= -2.1D-02, 2.4D-01, -7.4D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.119099 4 C s 155 -9.559884 6 C s
39 -9.082928 2 C s 221 -7.112870 8 C s
10 5.992940 1 C s 250 5.810146 9 O s
127 -5.592279 5 C px 223 3.551365 8 C py
11 3.474676 1 C px 279 -3.297953 10 O s
Vector 185 Occ=0.000000D+00 E= 1.394143D+00
MO Center= -5.2D-01, 1.1D+00, -6.4D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -12.905613 4 C s 39 12.055446 2 C s
155 9.902731 6 C s 10 -8.671047 1 C s
250 5.447821 9 O s 11 -5.157903 1 C px
127 4.668587 5 C px 16 4.298941 1 C py
301 -3.761294 11 H s 156 3.517003 6 C px
Vector 186 Occ=0.000000D+00 E= 1.414464D+00
MO Center= 9.4D-01, 1.1D+00, 2.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.119698 5 C s 14 -6.326433 1 C s
221 6.049023 8 C s 159 5.908130 6 C s
40 -5.843436 2 C px 10 -5.399870 1 C s
225 -5.332917 8 C s 161 5.287149 6 C py
97 5.090499 4 C s 11 -4.921201 1 C px
Vector 187 Occ=0.000000D+00 E= 1.427572D+00
MO Center= -3.4D-01, 5.9D-01, 2.3D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 21.192364 2 C s 10 -16.029531 1 C s
97 16.011899 4 C s 126 -15.997009 5 C s
68 -15.089401 3 C s 72 13.364897 3 C s
130 -9.659955 5 C s 155 6.566183 6 C s
160 6.144711 6 C px 35 -5.468338 2 C s
Vector 188 Occ=0.000000D+00 E= 1.430363D+00
MO Center= -4.6D-01, 1.2D+00, -5.3D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 23.203449 6 C s 126 -16.750050 5 C s
10 -14.109007 1 C s 97 12.336195 4 C s
68 -12.133869 3 C s 130 11.929146 5 C s
72 -10.657509 3 C s 225 8.004011 8 C s
12 6.548115 1 C py 41 -5.944910 2 C py
Vector 189 Occ=0.000000D+00 E= 1.454405D+00
MO Center= 3.2D-01, 3.9D-01, -6.4D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 19.137652 3 C py 40 -11.567327 2 C px
97 11.397929 4 C s 99 10.786571 4 C py
157 -10.486460 6 C py 126 -9.714530 5 C s
98 9.372124 4 C px 39 -8.998495 2 C s
127 8.774257 5 C px 128 -7.522669 5 C py
Vector 190 Occ=0.000000D+00 E= 1.472993D+00
MO Center= 2.8D-01, 4.9D-01, -1.8D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.699566 3 C s 155 -10.519136 6 C s
225 -9.388974 8 C s 130 -7.828656 5 C s
68 -6.219443 3 C s 159 5.460715 6 C s
39 5.368758 2 C s 70 -4.877566 3 C py
97 -4.460916 4 C s 73 4.305313 3 C px
Vector 191 Occ=0.000000D+00 E= 1.507294D+00
MO Center= -3.0D-01, 4.2D-01, -2.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 13.571325 6 C s 97 12.366931 4 C s
10 -11.640251 1 C s 39 11.654632 2 C s
126 -11.307115 5 C s 68 -9.145851 3 C s
127 -3.938032 5 C px 98 -3.855295 4 C px
72 -3.762553 3 C s 225 3.734126 8 C s
Vector 192 Occ=0.000000D+00 E= 1.513211D+00
MO Center= 3.1D-01, 4.3D-01, 1.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 18.101256 3 C s 97 -15.942413 4 C s
126 12.827196 5 C s 39 -12.059137 2 C s
10 8.869046 1 C s 155 -8.445447 6 C s
14 8.012949 1 C s 132 -4.583618 5 C py
222 4.551952 8 C px 11 4.224213 1 C px
Vector 193 Occ=0.000000D+00 E= 1.526460D+00
MO Center= -1.0D+00, 1.2D+00, -4.2D-03, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.403221 1 C s 72 -12.178634 3 C s
10 -12.012728 1 C s 130 -10.524602 5 C s
97 -9.866880 4 C s 16 -8.229720 1 C py
74 -7.090592 3 C py 103 7.089758 4 C py
39 6.690679 2 C s 131 6.191827 5 C px
Vector 194 Occ=0.000000D+00 E= 1.560667D+00
MO Center= 1.4D+00, 3.6D-01, -3.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.931497 3 C s 39 -14.807390 2 C s
97 -11.726466 4 C s 10 10.590319 1 C s
126 10.575493 5 C s 221 -9.033602 8 C s
155 -7.477346 6 C s 14 -6.074513 1 C s
69 -5.717039 3 C px 99 -4.924265 4 C py
Vector 195 Occ=0.000000D+00 E= 1.595229D+00
MO Center= 1.3D+00, 1.0D+00, 7.5D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 7.344519 8 C s 283 -4.926838 10 O s
68 -4.451978 3 C s 69 4.287507 3 C px
222 3.471391 8 C px 235 -3.456183 8 C dxx
41 -3.332481 2 C py 217 -3.209532 8 C s
254 -2.968161 9 O s 130 2.945470 5 C s
Vector 196 Occ=0.000000D+00 E= 1.652545D+00
MO Center= 8.6D-01, 6.4D-01, -1.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.363415 3 C s 68 -5.720956 3 C s
225 -4.708042 8 C s 97 4.459091 4 C s
130 -3.618457 5 C s 39 3.560733 2 C s
10 -3.360664 1 C s 70 3.337836 3 C py
99 3.258099 4 C py 159 3.213706 6 C s
Vector 197 Occ=0.000000D+00 E= 1.657946D+00
MO Center= -1.5D-01, 7.3D-01, -4.5D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.703364 3 C s 130 -10.669613 5 C s
160 5.194696 6 C px 68 5.127300 3 C s
45 5.070721 2 C py 225 -4.985418 8 C s
41 3.488194 2 C py 131 -3.483048 5 C px
102 -3.246517 4 C px 311 -3.244173 12 H s
Vector 198 Occ=0.000000D+00 E= 1.674719D+00
MO Center= 6.6D-01, 6.2D-01, -2.4D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.820195 2 C s 130 -6.095073 5 C s
14 5.377891 1 C s 98 -4.657442 4 C px
68 -4.507016 3 C s 69 4.372734 3 C px
70 -4.378763 3 C py 10 -4.320281 1 C s
126 -3.957921 5 C s 155 3.805697 6 C s
Vector 199 Occ=0.000000D+00 E= 1.697529D+00
MO Center= -3.2D-01, 2.1D-01, -6.8D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.146205 3 C s 14 -7.464266 1 C s
155 -5.498378 6 C s 103 -4.105058 4 C py
99 -4.048715 4 C py 131 -3.454752 5 C px
321 -3.391790 13 H s 160 3.160262 6 C px
161 3.108644 6 C py 70 -3.081558 3 C py
Vector 200 Occ=0.000000D+00 E= 1.755973D+00
MO Center= 2.0D+00, 9.9D-01, 2.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.260250 3 C s 97 -5.012982 4 C s
70 -3.316041 3 C py 155 -3.222855 6 C s
10 3.006273 1 C s 126 3.008480 5 C s
99 -2.818726 4 C py 40 2.603638 2 C px
39 -2.224006 2 C s 250 -2.178743 9 O s
Vector 201 Occ=0.000000D+00 E= 1.791215D+00
MO Center= -1.8D+00, -1.7D+00, 1.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -14.883744 7 Cl s 180 14.756053 7 Cl s
155 8.576163 6 C s 97 8.324931 4 C s
126 -7.518302 5 C s 132 -7.422434 5 C py
43 6.600566 2 C s 225 5.426109 8 C s
10 -5.151766 1 C s 209 -4.882011 7 Cl dyy
Vector 202 Occ=0.000000D+00 E= 1.812504D+00
MO Center= -3.5D-01, -2.4D-01, -2.1D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.165731 3 C s 196 -3.985874 7 Cl s
180 3.239242 7 Cl s 97 3.139065 4 C s
141 3.138228 5 C dxy 170 -3.150302 6 C dxy
112 2.646017 4 C dxy 14 -2.542855 1 C s
221 -2.546559 8 C s 132 -2.380110 5 C py
Vector 203 Occ=0.000000D+00 E= 1.842090D+00
MO Center= 2.2D+00, 4.3D-01, -3.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 3.079055 8 C s 235 -2.886583 8 C dxx
250 2.621663 9 O s 14 -2.563559 1 C s
127 -2.436789 5 C px 217 -2.271572 8 C s
98 -2.260102 4 C px 239 -2.094176 8 C dyz
97 2.016876 4 C s 159 -1.962959 6 C s
Vector 204 Occ=0.000000D+00 E= 1.922214D+00
MO Center= -3.7D-01, 3.6D-01, -2.0D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.659722 3 C py 97 5.010833 4 C s
155 -4.486402 6 C s 14 -3.920125 1 C s
10 3.771812 1 C s 12 -3.588085 1 C py
157 -3.117991 6 C py 83 2.962092 3 C dxy
99 2.869026 4 C py 72 2.817035 3 C s
Vector 205 Occ=0.000000D+00 E= 1.960476D+00
MO Center= -1.3D-01, 2.8D-01, 3.4D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.266346 2 C s 130 -4.240488 5 C s
114 3.470458 4 C dyy 320 -3.146536 13 H s
69 3.046593 3 C px 196 3.024459 7 Cl s
169 2.906628 6 C dxx 27 -2.873664 1 C dyy
330 -2.794502 14 H s 151 2.732313 6 C s
Vector 206 Occ=0.000000D+00 E= 1.976718D+00
MO Center= -1.1D+00, 1.2D+00, -3.0D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.169099 1 C s 39 -8.171420 2 C s
155 -4.995182 6 C s 54 4.792347 2 C dxy
25 4.760385 1 C dxy 40 3.663523 2 C px
69 -3.352718 3 C px 170 3.335129 6 C dxy
112 2.905746 4 C dxy 225 -2.879995 8 C s
Vector 207 Occ=0.000000D+00 E= 1.982241D+00
MO Center= 1.2D-01, 5.3D-01, -5.1D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 5.271880 7 Cl s 196 -5.258751 7 Cl s
43 3.951063 2 C s 97 -3.698474 4 C s
126 3.654205 5 C s 53 3.028519 2 C dxx
85 -3.043374 3 C dyy 132 -2.908700 5 C py
159 -2.660982 6 C s 172 -2.603667 6 C dyy
Vector 208 Occ=0.000000D+00 E= 2.004470D+00
MO Center= -3.8D-01, -2.2D-01, 1.6D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.125200 3 C s 320 5.970069 13 H s
169 -5.807434 6 C dxx 196 -5.720481 7 Cl s
330 5.273470 14 H s 72 5.090220 3 C s
112 4.852081 4 C dxy 111 -4.665227 4 C dxx
93 -4.459087 4 C s 97 -4.389386 4 C s
Vector 209 Occ=0.000000D+00 E= 2.041802D+00
MO Center= 1.9D+00, 4.7D-01, -1.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 2.841868 8 C s 159 -2.493562 6 C s
43 2.275066 2 C s 196 -2.240537 7 Cl s
10 2.193134 1 C s 39 -2.191483 2 C s
126 2.131080 5 C s 237 -2.133300 8 C dxz
180 2.038770 7 Cl s 72 -1.907418 3 C s
Vector 210 Occ=0.000000D+00 E= 2.102408D+00
MO Center= -6.1D-01, 1.4D-01, 6.3D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.599277 5 C s 155 -7.802432 6 C s
10 7.485920 1 C s 97 -6.567693 4 C s
141 -6.335138 5 C dxy 39 -5.897713 2 C s
330 -5.359037 14 H s 156 -5.311778 6 C px
35 -5.160668 2 C s 69 -5.118833 3 C px
Vector 211 Occ=0.000000D+00 E= 2.168740D+00
MO Center= 8.3D-01, 6.4D-01, -2.5D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 -7.092212 4 C dxy 54 7.000444 2 C dxy
25 6.142558 1 C dxy 310 -5.789135 12 H s
68 5.544656 3 C s 39 -5.515842 2 C s
72 -5.445296 3 C s 225 5.171647 8 C s
10 5.094206 1 C s 82 -4.922855 3 C dxx
Vector 212 Occ=0.000000D+00 E= 2.215116D+00
MO Center= 1.4D+00, 5.2D-01, -1.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.087123 3 C s 69 4.696320 3 C px
85 -4.612076 3 C dyy 112 4.348405 4 C dxy
97 4.042873 4 C s 221 -3.988418 8 C s
6 -3.756062 1 C s 53 3.266202 2 C dxx
39 3.231807 2 C s 35 2.963663 2 C s
Vector 213 Occ=0.000000D+00 E= 2.230015D+00
MO Center= 6.2D-01, 8.0D-01, 6.8D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 8.134620 11 H s 25 7.367943 1 C dxy
10 6.761785 1 C s 27 -6.413820 1 C dyy
169 6.020838 6 C dxx 6 -5.884517 1 C s
330 -5.605817 14 H s 310 -5.288828 12 H s
54 4.908308 2 C dxy 39 -4.825573 2 C s
Vector 214 Occ=0.000000D+00 E= 2.260170D+00
MO Center= -1.6D+00, -1.9D+00, 1.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 2.813974 11 H s 25 2.728197 1 C dxy
10 2.420862 1 C s 169 2.052232 6 C dxx
27 -2.018603 1 C dyy 330 -1.995265 14 H s
192 1.979144 7 Cl pz 189 -1.808467 7 Cl pz
310 -1.786474 12 H s 6 -1.730954 1 C s
Vector 215 Occ=0.000000D+00 E= 2.264418D+00
MO Center= 1.3D+00, 9.5D-01, 4.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 6.303682 15 H s 25 5.746969 1 C dxy
300 5.757574 11 H s 68 -4.583013 3 C s
10 4.317866 1 C s 169 4.182865 6 C dxx
330 -4.109926 14 H s 27 -3.971320 1 C dyy
14 -3.870173 1 C s 310 -3.835672 12 H s
Vector 216 Occ=0.000000D+00 E= 2.326619D+00
MO Center= 1.6D+00, 5.6D-01, 2.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 9.292072 10 O s 340 -4.420613 15 H s
280 -4.262672 10 O px 83 3.045747 3 C dxy
236 2.811655 8 C dxy 68 2.454956 3 C s
217 -2.404482 8 C s 238 -2.280989 8 C dyy
69 2.262055 3 C px 114 -2.268930 4 C dyy
Vector 217 Occ=0.000000D+00 E= 2.350422D+00
MO Center= -1.7D+00, -2.1D+00, 1.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 2.076763 10 O s 202 -1.630332 7 Cl dxz
130 1.214812 5 C s 10 1.140406 1 C s
208 1.081678 7 Cl dxz 236 1.061120 8 C dxy
340 -1.026747 15 H s 280 -1.001508 10 O px
83 0.983438 3 C dxy 225 0.968912 8 C s
Vector 218 Occ=0.000000D+00 E= 2.379184D+00
MO Center= 1.5D+00, 9.6D-01, 1.8D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.335301 2 C s 279 8.033816 10 O s
310 7.447661 12 H s 10 -6.918391 1 C s
56 -6.807823 2 C dyy 25 -6.618610 1 C dxy
300 -6.281042 11 H s 54 -5.850565 2 C dxy
35 -4.748943 2 C s 82 4.398929 3 C dxx
Vector 219 Occ=0.000000D+00 E= 2.405083D+00
MO Center= -1.5D+00, -1.9D+00, 1.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.364554 3 C s 300 -3.985938 11 H s
25 -3.893707 1 C dxy 39 3.314306 2 C s
169 -3.228071 6 C dxx 330 3.108065 14 H s
27 2.923866 1 C dyy 130 -2.819502 5 C s
310 2.824541 12 H s 126 -2.773061 5 C s
Vector 220 Occ=0.000000D+00 E= 2.419132D+00
MO Center= -1.9D+00, -2.0D+00, 1.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.344424 5 C s 126 3.335273 5 C s
98 3.197662 4 C px 70 2.628417 3 C py
161 2.231263 6 C py 225 -2.115941 8 C s
279 -1.964685 10 O s 68 -1.774721 3 C s
25 -1.726861 1 C dxy 99 1.723315 4 C py
Vector 221 Occ=0.000000D+00 E= 2.480704D+00
MO Center= -2.0D+00, -2.3D+00, 1.6D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 1.720384 7 Cl dyz 210 -1.523311 7 Cl dyz
202 0.815528 7 Cl dxz 208 -0.722529 7 Cl dxz
225 0.673208 8 C s 144 -0.606729 5 C dyz
72 -0.543508 3 C s 221 0.539834 8 C s
129 0.484949 5 C pz 130 0.450402 5 C s
Vector 222 Occ=0.000000D+00 E= 2.559849D+00
MO Center= 2.5D+00, -2.8D-02, -5.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 11.215415 9 O s 217 -4.463845 8 C s
223 3.419939 8 C py 252 3.391297 9 O py
251 -3.296599 9 O px 39 3.004547 2 C s
222 -2.924456 8 C px 225 2.869634 8 C s
224 2.782614 8 C pz 283 -2.793069 10 O s
Vector 223 Occ=0.000000D+00 E= 2.570524D+00
MO Center= 2.3D+00, 7.3D-01, 1.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.361559 3 C s 14 -2.368159 1 C s
44 -2.366100 2 C px 340 -2.332444 15 H s
221 -2.282340 8 C s 235 -2.261471 8 C dxx
130 -2.044740 5 C s 159 -1.995689 6 C s
250 1.883363 9 O s 279 1.766789 10 O s
Vector 224 Occ=0.000000D+00 E= 2.616979D+00
MO Center= -7.5D-01, 2.8D-01, -1.4D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.108785 4 C s 250 2.226373 9 O s
126 -2.099729 5 C s 68 -1.910691 3 C s
72 -1.212305 3 C s 127 -1.114582 5 C px
39 1.030911 2 C s 283 -1.029839 10 O s
10 -1.003972 1 C s 223 0.943070 8 C py
Vector 225 Occ=0.000000D+00 E= 2.622880D+00
MO Center= -1.6D+00, -1.8D+00, 1.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.262687 5 C s 155 -6.579485 6 C s
97 -6.156559 4 C s 10 5.966442 1 C s
68 4.830939 3 C s 39 -4.546410 2 C s
180 -4.435700 7 Cl s 169 3.937657 6 C dxx
330 -3.678578 14 H s 112 -2.990493 4 C dxy
Vector 226 Occ=0.000000D+00 E= 2.633895D+00
MO Center= -1.4D+00, -1.7D+00, 1.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.248302 4 C s 155 -6.832240 6 C s
127 -5.314872 5 C px 10 3.793190 1 C s
39 -3.028688 2 C s 98 -2.277033 4 C px
70 2.145127 3 C py 128 2.109455 5 C py
25 1.888261 1 C dxy 68 -1.795761 3 C s
Vector 227 Occ=0.000000D+00 E= 2.706726D+00
MO Center= 1.9D+00, 1.2D+00, 3.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.956084 3 C s 97 -2.867392 4 C s
279 2.749441 10 O s 221 2.363574 8 C s
235 -1.735598 8 C dxx 283 -1.704671 10 O s
225 -1.606551 8 C s 222 1.583425 8 C px
127 1.522717 5 C px 159 1.500140 6 C s
Vector 228 Occ=0.000000D+00 E= 2.771482D+00
MO Center= -1.3D+00, 5.2D-01, 6.3D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.233320 1 C pz 125 -1.166829 5 C pz
5 -0.913577 1 C pz 121 0.846432 5 C pz
173 -0.738455 6 C dyz 221 0.651355 8 C s
133 -0.560884 5 C pz 39 -0.549669 2 C s
129 0.493225 5 C pz 126 0.489141 5 C s
Vector 229 Occ=0.000000D+00 E= 2.790999D+00
MO Center= -1.3D+00, 4.5D-01, 1.5D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 1.406113 6 C pz 150 -1.021032 6 C pz
38 -0.749658 2 C pz 10 0.702129 1 C s
96 -0.702555 4 C pz 39 -0.677538 2 C s
283 0.666539 10 O s 73 -0.631400 3 C px
155 -0.614640 6 C s 159 -0.610228 6 C s
Vector 230 Occ=0.000000D+00 E= 2.815773D+00
MO Center= -1.5D+00, 6.9D-01, 9.8D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 5.528317 11 H s 69 3.448667 3 C px
14 2.998156 1 C s 27 -2.807794 1 C dyy
25 2.686798 1 C dxy 141 -2.673392 5 C dxy
159 2.582555 6 C s 112 -2.511141 4 C dxy
6 -2.472791 1 C s 143 -2.427604 5 C dyy
Vector 231 Occ=0.000000D+00 E= 2.863590D+00
MO Center= 2.5D-01, 4.7D-01, 1.5D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 2.185053 12 H s 236 -1.343215 8 C dxy
56 -1.333410 2 C dyy 83 -1.252121 3 C dxy
16 1.235013 1 C py 35 -1.209965 2 C s
237 -1.176010 8 C dxz 159 1.123554 6 C s
180 -1.115178 7 Cl s 130 1.019532 5 C s
Vector 232 Occ=0.000000D+00 E= 2.879480D+00
MO Center= 2.5D-02, 4.1D-01, -2.1D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -1.967091 12 H s 180 1.921802 7 Cl s
127 1.821687 5 C px 330 -1.661414 14 H s
169 1.514218 6 C dxx 141 -1.499819 5 C dxy
97 -1.469742 4 C s 191 1.340817 7 Cl py
41 1.243027 2 C py 320 1.218348 13 H s
Vector 233 Occ=0.000000D+00 E= 2.906092D+00
MO Center= -4.2D-01, 2.3D-01, -1.8D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 2.329856 5 C dxy 310 2.091244 12 H s
180 -2.009601 7 Cl s 191 -1.838679 7 Cl py
143 1.746449 5 C dyy 169 -1.539242 6 C dxx
41 -1.437800 2 C py 128 -1.378457 5 C py
225 1.384035 8 C s 43 1.343142 2 C s
Vector 234 Occ=0.000000D+00 E= 2.925349D+00
MO Center= 1.2D+00, 5.3D-01, -9.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.533515 1 C s 130 -4.136170 5 C s
74 -2.246634 3 C py 70 2.107204 3 C py
40 -1.916631 2 C px 16 -1.880879 1 C py
132 -1.613617 5 C py 103 1.588408 4 C py
161 -1.542929 6 C py 98 1.439267 4 C px
Vector 235 Occ=0.000000D+00 E= 2.985824D+00
MO Center= -1.2D+00, 8.4D-01, -1.6D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 5.534109 14 H s 155 5.483401 6 C s
156 4.775547 6 C px 39 -4.313899 2 C s
41 3.671317 2 C py 310 -3.199426 12 H s
69 -3.174335 3 C px 68 3.062627 3 C s
169 -3.051097 6 C dxx 151 -2.858987 6 C s
Vector 236 Occ=0.000000D+00 E= 3.012169D+00
MO Center= -5.1D-01, -2.4D-01, 4.3D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.654111 4 C s 99 4.305925 4 C py
320 3.802124 13 H s 126 -3.012054 5 C s
98 -2.962463 4 C px 10 2.864823 1 C s
93 -2.538586 4 C s 128 -2.452107 5 C py
39 -2.334498 2 C s 68 -2.186276 3 C s
Vector 237 Occ=0.000000D+00 E= 3.021015D+00
MO Center= -1.3D-01, 3.1D-01, -3.2D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.636765 4 C s 10 3.733856 1 C s
320 3.253957 13 H s 99 2.669856 4 C py
39 -2.509328 2 C s 130 -2.491015 5 C s
300 2.283583 11 H s 225 -2.271377 8 C s
310 -2.255955 12 H s 73 2.205244 3 C px
Vector 238 Occ=0.000000D+00 E= 3.057318D+00
MO Center= -2.7D-01, 5.3D-01, 2.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -2.451537 10 O s 225 2.374352 8 C s
221 1.682966 8 C s 130 1.628579 5 C s
279 1.575943 10 O s 10 1.548223 1 C s
72 -1.485289 3 C s 68 -1.392509 3 C s
97 1.383384 4 C s 155 -1.168434 6 C s
Vector 239 Occ=0.000000D+00 E= 3.099560D+00
MO Center= -3.3D-01, 6.4D-01, 2.4D-04, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -2.180627 5 C s 39 2.017836 2 C s
155 1.701282 6 C s 320 1.574604 13 H s
10 -1.514024 1 C s 112 1.338453 4 C dxy
128 -1.237733 5 C py 141 1.211550 5 C dxy
114 -1.201388 4 C dyy 82 1.173989 3 C dxx
Vector 240 Occ=0.000000D+00 E= 3.128530D+00
MO Center= -6.0D-01, 5.7D-01, -2.9D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.480532 5 C s 39 -1.179791 2 C s
320 -1.182317 13 H s 67 -1.002921 3 C pz
141 -0.907422 5 C dxy 112 -0.867400 4 C dxy
125 -0.845221 5 C pz 154 0.801825 6 C pz
128 0.789193 5 C py 28 0.774522 1 C dyz
Vector 241 Occ=0.000000D+00 E= 3.149294D+00
MO Center= 2.0D+00, 5.6D-01, -1.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 -6.551764 10 O s 250 6.091118 9 O s
283 3.649358 10 O s 254 -2.130132 9 O s
269 -1.881497 9 O dzz 267 -1.859618 9 O dyy
225 -1.837793 8 C s 298 1.837701 10 O dzz
293 1.787532 10 O dxx 227 -1.741499 8 C py
Vector 242 Occ=0.000000D+00 E= 3.173098D+00
MO Center= 5.1D-01, 2.4D-01, -2.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 5.975241 9 O s 97 -4.085388 4 C s
225 3.787873 8 C s 126 3.761782 5 C s
159 -2.953857 6 C s 68 2.717357 3 C s
69 -2.674127 3 C px 43 2.484709 2 C s
39 -2.207733 2 C s 141 -2.065692 5 C dxy
Vector 243 Occ=0.000000D+00 E= 3.195494D+00
MO Center= -2.4D-01, 3.3D-01, -9.8D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.968502 5 C s 97 -4.598738 4 C s
250 -3.893685 9 O s 225 -3.037447 8 C s
69 -2.911949 3 C px 68 2.765586 3 C s
99 -2.598927 4 C py 300 -2.557633 11 H s
10 2.488074 1 C s 127 1.937564 5 C px
Vector 244 Occ=0.000000D+00 E= 3.199717D+00
MO Center= 1.2D+00, 6.3D-01, 1.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 3.409226 10 O s 221 2.600048 8 C s
283 -2.405623 10 O s 97 2.366560 4 C s
72 -1.798787 3 C s 225 1.763379 8 C s
127 -1.751302 5 C px 10 -1.546756 1 C s
300 -1.551731 11 H s 330 1.456526 14 H s
Vector 245 Occ=0.000000D+00 E= 3.218919D+00
MO Center= -5.6D-01, 4.2D-01, -6.7D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.514086 6 C s 97 5.716338 4 C s
10 -5.554889 1 C s 39 5.474408 2 C s
68 -3.150997 3 C s 69 3.103707 3 C px
41 -2.506122 2 C py 12 2.345207 1 C py
130 -2.132450 5 C s 99 2.120929 4 C py
Vector 246 Occ=0.000000D+00 E= 3.247194D+00
MO Center= 3.4D-01, 6.6D-01, -6.7D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.570364 4 C s 10 -2.696437 1 C s
68 -1.719482 3 C s 310 1.689900 12 H s
41 -1.645888 2 C py 225 -1.595052 8 C s
126 1.555178 5 C s 155 -1.496841 6 C s
128 1.461393 5 C py 157 1.453080 6 C py
Vector 247 Occ=0.000000D+00 E= 3.285806D+00
MO Center= -5.0D-01, 9.0D-01, -1.4D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.779259 3 C s 279 1.917369 10 O s
97 -1.840985 4 C s 126 -1.263773 5 C s
69 -1.222106 3 C px 10 1.209156 1 C s
99 -1.135260 4 C py 155 -0.979789 6 C s
41 0.932147 2 C py 130 0.922532 5 C s
Vector 248 Occ=0.000000D+00 E= 3.295548D+00
MO Center= -2.3D-01, 1.5D-01, -4.7D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.223747 1 C s 221 -1.408186 8 C s
97 -1.233139 4 C s 72 1.135542 3 C s
310 -0.914988 12 H s 41 0.893075 2 C py
250 -0.829818 9 O s 40 0.824288 2 C px
86 0.790646 3 C dyz 157 -0.792521 6 C py
Vector 249 Occ=0.000000D+00 E= 3.314275D+00
MO Center= -3.1D-01, 4.6D-01, -2.3D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.364515 1 C s 97 -4.176882 4 C s
72 4.142597 3 C s 14 -3.383733 1 C s
68 3.022912 3 C s 221 -2.868680 8 C s
16 2.244703 1 C py 155 -2.184478 6 C s
39 -1.860519 2 C s 99 -1.843870 4 C py
Vector 250 Occ=0.000000D+00 E= 3.336459D+00
MO Center= -5.5D-01, 3.4D-01, -1.7D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.121832 3 C s 72 -3.061747 3 C s
126 -2.876128 5 C s 279 2.515058 10 O s
10 -1.776595 1 C s 130 1.550221 5 C s
155 -1.440257 6 C s 330 1.308384 14 H s
39 1.293973 2 C s 99 -1.163625 4 C py
Vector 251 Occ=0.000000D+00 E= 3.344592D+00
MO Center= -8.9D-01, 8.9D-01, -2.9D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.298997 1 C s 97 -8.274827 4 C s
130 4.745413 5 C s 155 -3.901991 6 C s
70 -3.757934 3 C py 72 -3.726966 3 C s
156 -3.222559 6 C px 40 2.647045 2 C px
128 2.405098 5 C py 99 -2.347961 4 C py
Vector 252 Occ=0.000000D+00 E= 3.347066D+00
MO Center= -4.0D-01, 4.7D-01, -3.1D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -4.593499 2 C s 72 4.450789 3 C s
68 -4.401031 3 C s 126 4.378984 5 C s
10 4.280830 1 C s 130 -2.484884 5 C s
11 2.334445 1 C px 330 -2.332998 14 H s
221 -1.749157 8 C s 155 1.650645 6 C s
Vector 253 Occ=0.000000D+00 E= 3.360645D+00
MO Center= 3.2D-03, 6.6D-01, -6.0D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.024818 2 C s 68 -8.226125 3 C s
155 7.314974 6 C s 10 -5.537284 1 C s
126 -5.050896 5 C s 41 -3.889157 2 C py
12 3.430527 1 C py 300 -2.776407 11 H s
72 -2.716278 3 C s 97 2.586385 4 C s
Vector 254 Occ=0.000000D+00 E= 3.403579D+00
MO Center= -7.9D-01, 5.8D-01, -1.8D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.936544 6 C s 72 4.830007 3 C s
10 -4.176750 1 C s 156 3.978685 6 C px
39 3.315222 2 C s 330 3.043315 14 H s
69 -2.825444 3 C px 160 2.833819 6 C px
126 -2.701534 5 C s 151 -2.615335 6 C s
Vector 255 Occ=0.000000D+00 E= 3.411321D+00
MO Center= 2.2D-01, 7.6D-01, -7.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.693150 1 C s 68 4.761849 3 C s
39 -4.632843 2 C s 155 -3.921602 6 C s
12 -2.114567 1 C py 310 -2.003047 12 H s
41 1.962208 2 C py 126 1.822098 5 C s
221 -1.707937 8 C s 320 -1.655377 13 H s
Vector 256 Occ=0.000000D+00 E= 3.444522D+00
MO Center= 1.6D-01, 4.6D-01, -4.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.012824 5 C s 155 -6.557312 6 C s
68 5.463651 3 C s 221 -4.681635 8 C s
97 -3.586976 4 C s 10 3.205474 1 C s
156 -2.971091 6 C px 279 -2.906364 10 O s
12 -2.852971 1 C py 128 2.403863 5 C py
Vector 257 Occ=0.000000D+00 E= 3.447129D+00
MO Center= -1.0D-01, 6.1D-01, -5.0D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.290072 2 C s 10 -6.222637 1 C s
68 -4.840928 3 C s 155 4.460770 6 C s
12 3.220095 1 C py 41 -2.863403 2 C py
35 -2.389948 2 C s 156 2.169052 6 C px
300 -2.015563 11 H s 310 1.994807 12 H s
Vector 258 Occ=0.000000D+00 E= 3.467274D+00
MO Center= 5.2D-01, 6.0D-01, -1.8D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.218841 4 C s 70 4.814233 3 C py
126 -4.323920 5 C s 155 3.624763 6 C s
39 -2.889468 2 C s 72 -2.647135 3 C s
279 2.617082 10 O s 130 2.254191 5 C s
223 -1.867157 8 C py 99 1.834248 4 C py
Vector 259 Occ=0.000000D+00 E= 3.472991D+00
MO Center= -5.5D-02, 5.2D-01, -3.6D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.167698 1 C s 130 -4.440844 5 C s
279 4.330933 10 O s 250 -3.944028 9 O s
132 -3.581715 5 C py 68 3.441452 3 C s
12 -3.249029 1 C py 54 -3.002681 2 C dxy
10 2.911928 1 C s 74 -2.908783 3 C py
Vector 260 Occ=0.000000D+00 E= 3.504945D+00
MO Center= -2.1D-01, 6.4D-01, -4.5D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.297518 3 C s 155 -4.323211 6 C s
10 3.922590 1 C s 221 -3.392626 8 C s
14 -3.109051 1 C s 130 -3.026665 5 C s
68 2.881741 3 C s 126 2.599686 5 C s
279 2.306396 10 O s 41 2.012639 2 C py
Vector 261 Occ=0.000000D+00 E= 3.528305D+00
MO Center= -1.2D-01, 5.1D-01, -5.5D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.189512 5 C s 155 -5.685806 6 C s
221 -4.996091 8 C s 68 4.371851 3 C s
97 -3.724091 4 C s 128 3.722594 5 C py
156 -2.957607 6 C px 130 2.362490 5 C s
300 2.327429 11 H s 72 -2.222349 3 C s
Vector 262 Occ=0.000000D+00 E= 3.539005D+00
MO Center= -7.0D-01, 9.5D-01, 3.4D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.069522 3 C s 130 -2.644917 5 C s
126 -1.899057 5 C s 40 1.774298 2 C px
70 -1.672992 3 C py 45 1.511125 2 C py
128 -1.466557 5 C py 54 -1.416116 2 C dxy
225 -1.318182 8 C s 16 -1.129250 1 C py
Vector 263 Occ=0.000000D+00 E= 3.558638D+00
MO Center= -4.7D-01, 7.0D-01, 2.2D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.592776 4 C s 72 -2.207015 3 C s
10 -2.127890 1 C s 68 -1.980489 3 C s
155 1.724698 6 C s 69 1.529301 3 C px
126 -1.469500 5 C s 130 1.417020 5 C s
40 -1.359134 2 C px 45 -1.344168 2 C py
Vector 264 Occ=0.000000D+00 E= 3.568255D+00
MO Center= -1.6D-01, 4.0D-01, -1.6D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.234521 2 C s 69 4.165054 3 C px
279 3.863828 10 O s 250 -3.440933 9 O s
97 3.273983 4 C s 10 -3.236252 1 C s
223 -2.139749 8 C py 68 -1.974069 3 C s
72 -1.904948 3 C s 224 -1.865728 8 C pz
Vector 265 Occ=0.000000D+00 E= 3.578942D+00
MO Center= -4.4D-01, 4.3D-01, -1.9D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.357635 4 C s 68 -4.647265 3 C s
126 -3.522473 5 C s 39 3.414953 2 C s
330 3.222211 14 H s 99 2.948130 4 C py
69 2.907407 3 C px 169 -2.226730 6 C dxx
221 -2.098602 8 C s 320 2.081074 13 H s
Vector 266 Occ=0.000000D+00 E= 3.608508D+00
MO Center= -7.1D-02, 4.9D-01, -2.9D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.772686 2 C s 10 -8.323545 1 C s
68 -8.226687 3 C s 97 8.018845 4 C s
69 7.546997 3 C px 126 -7.224025 5 C s
155 6.058779 6 C s 41 -4.120979 2 C py
99 3.834916 4 C py 300 -3.846755 11 H s
Vector 267 Occ=0.000000D+00 E= 3.615763D+00
MO Center= -3.2D-02, 3.4D-01, -5.7D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.713610 2 C s 126 -5.057076 5 C s
10 -4.977264 1 C s 155 4.910317 6 C s
68 -4.297746 3 C s 97 4.255410 4 C s
69 3.040875 3 C px 279 -2.800888 10 O s
300 -2.516632 11 H s 41 -2.256425 2 C py
Vector 268 Occ=0.000000D+00 E= 3.661111D+00
MO Center= 8.6D-01, 7.7D-01, -3.7D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.285662 2 C s 68 -5.099463 3 C s
72 -3.491624 3 C s 126 -3.066550 5 C s
97 2.960670 4 C s 221 -2.709622 8 C s
250 2.406689 9 O s 10 -2.376421 1 C s
225 2.259356 8 C s 41 -1.894717 2 C py
Vector 269 Occ=0.000000D+00 E= 3.693223D+00
MO Center= 4.7D-02, 5.3D-01, 1.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.700795 6 C s 221 -3.240708 8 C s
126 -2.843993 5 C s 10 -2.543067 1 C s
69 2.298245 3 C px 84 1.603867 3 C dxz
97 1.599319 4 C s 35 -1.555073 2 C s
53 -1.515297 2 C dxx 39 1.450251 2 C s
Vector 270 Occ=0.000000D+00 E= 3.698748D+00
MO Center= -3.5D-02, 4.0D-01, -6.4D-04, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.886672 6 C s 10 -4.247218 1 C s
69 3.848987 3 C px 39 3.152286 2 C s
126 -2.926162 5 C s 221 -2.674722 8 C s
93 -2.599336 4 C s 111 -2.609355 4 C dxx
320 2.555289 13 H s 72 2.323238 3 C s
Vector 271 Occ=0.000000D+00 E= 3.728144D+00
MO Center= -1.3D-01, 8.3D-01, 2.6D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 4.994884 8 C s 159 -4.487588 6 C s
130 -4.078896 5 C s 43 3.398737 2 C s
15 -3.277986 1 C px 161 -3.006539 6 C py
11 2.689771 1 C px 16 -2.615526 1 C py
44 -2.226339 2 C px 64 -2.072077 3 C s
Vector 272 Occ=0.000000D+00 E= 3.738398D+00
MO Center= -5.7D-01, 6.7D-01, -3.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.765529 2 C s 155 8.772403 6 C s
68 -7.689959 3 C s 126 -7.321479 5 C s
10 -6.918695 1 C s 97 6.473639 4 C s
69 5.857983 3 C px 41 -5.681569 2 C py
14 -4.485524 1 C s 156 3.806729 6 C px
Vector 273 Occ=0.000000D+00 E= 3.745599D+00
MO Center= 2.9D-01, 6.5D-01, -7.5D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 3.026581 11 H s 310 -2.909815 12 H s
130 2.724393 5 C s 97 -2.697311 4 C s
70 -2.580985 3 C py 69 -2.353825 3 C px
35 2.188084 2 C s 56 2.132075 2 C dyy
24 -1.827801 1 C dxx 25 1.762408 1 C dxy
Vector 274 Occ=0.000000D+00 E= 3.760996D+00
MO Center= 3.2D-01, 5.1D-01, -5.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.347594 1 C s 72 -3.291444 3 C s
44 3.034711 2 C px 126 -2.771771 5 C s
221 -2.667545 8 C s 56 -2.296878 2 C dyy
225 -2.298940 8 C s 35 -2.221065 2 C s
97 2.149201 4 C s 159 2.136223 6 C s
Vector 275 Occ=0.000000D+00 E= 3.805695D+00
MO Center= 1.5D+00, 1.7D+00, 6.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.617556 2 C s 126 -2.505716 5 C s
155 2.487867 6 C s 97 1.865721 4 C s
98 -1.798221 4 C px 250 -1.722646 9 O s
130 -1.514788 5 C s 221 -1.519620 8 C s
85 1.504851 3 C dyy 69 1.457606 3 C px
Vector 276 Occ=0.000000D+00 E= 3.863948D+00
MO Center= 1.0D+00, 7.1D-01, -1.7D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -9.118094 5 C s 97 8.988684 4 C s
155 7.418168 6 C s 10 -6.931992 1 C s
68 -6.694138 3 C s 39 5.884086 2 C s
25 5.413835 1 C dxy 310 -3.957846 12 H s
54 3.875541 2 C dxy 56 3.865614 2 C dyy
Vector 277 Occ=0.000000D+00 E= 3.924205D+00
MO Center= -4.2D-01, 6.8D-01, -4.0D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.969439 5 C s 68 14.572161 3 C s
97 -13.663744 4 C s 155 -11.556512 6 C s
39 -11.374116 2 C s 10 9.703962 1 C s
25 -9.027616 1 C dxy 54 -6.675105 2 C dxy
156 -5.187441 6 C px 112 4.792849 4 C dxy
Vector 278 Occ=0.000000D+00 E= 3.939372D+00
MO Center= -1.7D+00, 1.4D+00, 2.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.584660 3 C s 126 3.286384 5 C s
39 -2.992450 2 C s 155 -2.514185 6 C s
97 -2.489522 4 C s 10 2.297269 1 C s
25 -2.000604 1 C dxy 112 1.531153 4 C dxy
141 1.204336 5 C dxy 35 1.170277 2 C s
Vector 279 Occ=0.000000D+00 E= 3.951161D+00
MO Center= -2.1D-01, 6.8D-01, -3.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 -2.868580 3 C dxy 170 -2.880885 6 C dxy
159 2.763358 6 C s 225 -2.765691 8 C s
70 2.731528 3 C py 54 2.447451 2 C dxy
40 -2.280971 2 C px 43 -2.153372 2 C s
111 -1.930732 4 C dxx 44 1.845515 2 C px
Vector 280 Occ=0.000000D+00 E= 3.978469D+00
MO Center= -8.4D-01, 2.8D-01, 3.9D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.712159 1 C s 171 -0.710827 6 C dxz
221 -0.695441 8 C s 335 0.694985 14 H pz
325 -0.667374 13 H pz 165 0.659741 6 C dxz
338 -0.648698 14 H pz 69 0.627894 3 C px
328 0.630764 13 H pz 225 -0.619624 8 C s
Vector 281 Occ=0.000000D+00 E= 3.986276D+00
MO Center= 2.8D-01, -4.9D-02, -1.0D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.996559 2 C px 25 0.884328 1 C dxy
130 0.878942 5 C s 325 0.875217 13 H pz
328 -0.783648 13 H pz 70 -0.761525 3 C py
115 -0.728766 4 C dyz 41 -0.708186 2 C py
57 -0.656037 2 C dyz 72 -0.643839 3 C s
Vector 282 Occ=0.000000D+00 E= 4.000383D+00
MO Center= -1.0D+00, 1.8D+00, -4.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.651049 6 C s 126 -1.514981 5 C s
25 1.405440 1 C dxy 41 -1.149828 2 C py
39 1.132980 2 C s 68 -1.079570 3 C s
69 1.030983 3 C px 300 0.939156 11 H s
97 0.920217 4 C s 54 0.775054 2 C dxy
Vector 283 Occ=0.000000D+00 E= 4.035602D+00
MO Center= 5.1D-02, 7.6D-01, -3.2D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.569538 3 C s 39 -5.726047 2 C s
97 -5.332480 4 C s 72 -4.317337 3 C s
225 2.877235 8 C s 130 2.662421 5 C s
54 2.575393 2 C dxy 10 2.449403 1 C s
126 2.254227 5 C s 320 -2.142184 13 H s
Vector 284 Occ=0.000000D+00 E= 4.078797D+00
MO Center= -3.0D-01, 6.2D-01, 1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.061304 3 C s 97 -7.810524 4 C s
10 7.513106 1 C s 155 -6.490699 6 C s
39 -6.005240 2 C s 126 4.863717 5 C s
300 3.767458 11 H s 6 -3.626224 1 C s
82 -3.502735 3 C dxx 27 -3.456549 1 C dyy
Vector 285 Occ=0.000000D+00 E= 4.084437D+00
MO Center= -7.9D-01, 1.3D+00, -1.9D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.374056 6 C s 10 -8.119692 1 C s
126 -8.103685 5 C s 97 6.643826 4 C s
68 -5.809256 3 C s 330 4.865096 14 H s
169 -4.621411 6 C dxx 151 -3.995150 6 C s
156 3.715704 6 C px 300 -3.601596 11 H s
Vector 286 Occ=0.000000D+00 E= 4.099026D+00
MO Center= -1.9D-01, 3.1D-01, 1.7D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -5.370378 4 C s 39 5.260876 2 C s
169 -4.457811 6 C dxx 330 4.323052 14 H s
155 3.571864 6 C s 320 -3.381909 13 H s
112 -3.313900 4 C dxy 56 -3.229239 2 C dyy
151 -3.174139 6 C s 10 -2.578437 1 C s
Vector 287 Occ=0.000000D+00 E= 4.120136D+00
MO Center= 5.6D-02, 9.5D-01, 1.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.871687 1 C s 39 -9.524010 2 C s
126 6.339374 5 C s 155 -6.332265 6 C s
72 4.216720 3 C s 14 -3.585714 1 C s
68 3.564588 3 C s 35 3.537450 2 C s
310 -3.422357 12 H s 112 3.290094 4 C dxy
Vector 288 Occ=0.000000D+00 E= 4.134302D+00
MO Center= 1.2D-01, 1.1D+00, 2.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.813425 5 C s 155 -3.683193 6 C s
122 -2.587385 5 C s 93 2.456828 4 C s
172 2.379323 6 C dyy 111 2.312241 4 C dxx
140 -2.303686 5 C dxx 320 -2.244826 13 H s
35 2.067284 2 C s 151 1.962381 6 C s
Vector 289 Occ=0.000000D+00 E= 4.165168D+00
MO Center= 5.5D-01, 7.9D-01, 2.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 4.752722 3 C dxx 320 3.450709 13 H s
93 -2.914758 4 C s 114 -2.855028 4 C dyy
56 -2.647297 2 C dyy 10 2.489293 1 C s
111 -2.500642 4 C dxx 112 2.413021 4 C dxy
310 2.411354 12 H s 97 2.382975 4 C s
Vector 290 Occ=0.000000D+00 E= 4.181208D+00
MO Center= -1.8D-01, 3.8D-01, 1.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.682827 2 C s 169 -3.887990 6 C dxx
70 -3.802315 3 C py 126 -3.523105 5 C s
330 3.244508 14 H s 98 -3.199604 4 C px
143 3.016525 5 C dyy 114 -2.645642 4 C dyy
320 2.603642 13 H s 93 -2.583751 4 C s
Vector 291 Occ=0.000000D+00 E= 4.208595D+00
MO Center= 1.6D+00, 1.6D+00, 6.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.159883 3 C s 130 -3.766553 5 C s
10 3.557584 1 C s 126 2.929234 5 C s
155 -2.872022 6 C s 6 -2.079783 1 C s
102 -2.057337 4 C px 225 -2.001224 8 C s
83 -1.884898 3 C dxy 310 -1.847143 12 H s
Vector 292 Occ=0.000000D+00 E= 4.273851D+00
MO Center= -1.6D+00, 7.3D-01, 1.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.082996 1 C s 6 -3.704207 1 C s
157 -3.527979 6 C py 300 3.375131 11 H s
24 -3.335306 1 C dxx 169 3.300742 6 C dxx
330 -3.157205 14 H s 151 3.098907 6 C s
27 -3.004226 1 C dyy 112 -2.996230 4 C dxy
Vector 293 Occ=0.000000D+00 E= 4.311684D+00
MO Center= -4.5D-01, 1.7D+00, -7.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 6.477442 2 C px 11 5.964038 1 C px
70 -5.091261 3 C py 10 4.901148 1 C s
157 4.688769 6 C py 159 -3.320479 6 C s
39 -3.256563 2 C s 68 -3.234249 3 C s
126 3.133224 5 C s 225 2.688187 8 C s
Vector 294 Occ=0.000000D+00 E= 4.334686D+00
MO Center= -6.9D-01, 6.4D-01, -1.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.080882 2 C s 10 -6.349947 1 C s
130 -6.194949 5 C s 25 6.042311 1 C dxy
54 5.606514 2 C dxy 68 -4.945272 3 C s
310 -4.953510 12 H s 14 4.425513 1 C s
300 3.697922 11 H s 132 -3.178104 5 C py
Vector 295 Occ=0.000000D+00 E= 4.391320D+00
MO Center= -2.7D-01, -7.0D-02, -2.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 6.614558 3 C py 40 -5.278405 2 C px
127 5.194067 5 C px 98 5.099868 4 C px
157 -4.459859 6 C py 68 -4.091811 3 C s
99 3.981032 4 C py 11 -3.554897 1 C px
126 3.508125 5 C s 141 2.739854 5 C dxy
Vector 296 Occ=0.000000D+00 E= 4.479964D+00
MO Center= -2.8D-01, 2.3D-01, -2.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.668474 1 C s 85 4.590512 3 C dyy
112 -4.223165 4 C dxy 172 -4.219690 6 C dyy
35 -4.047458 2 C s 53 -4.008464 2 C dxx
300 -3.834637 11 H s 64 3.809068 3 C s
141 -3.826063 5 C dxy 24 3.720118 1 C dxx
Vector 297 Occ=0.000000D+00 E= 4.521164D+00
MO Center= -9.0D-02, 4.3D-01, -3.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.478311 3 C s 97 -7.394851 4 C s
112 6.156350 4 C dxy 39 -6.032623 2 C s
330 -6.010427 14 H s 72 -5.001704 3 C s
169 4.992701 6 C dxx 300 4.799949 11 H s
320 4.279970 13 H s 14 4.092927 1 C s
Vector 298 Occ=0.000000D+00 E= 4.601480D+00
MO Center= -1.8D+00, -1.9D+00, 1.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 11.727727 7 Cl s 196 -8.543057 7 Cl s
155 6.662848 6 C s 179 6.314724 7 Cl s
97 5.879377 4 C s 126 -5.900820 5 C s
206 -4.492603 7 Cl dxx 68 -4.462747 3 C s
209 -4.471451 7 Cl dyy 211 -4.412858 7 Cl dzz
Vector 299 Occ=0.000000D+00 E= 4.674675D+00
MO Center= -9.5D-01, 1.2D+00, -4.1D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.900872 2 C s 320 2.541871 13 H s
72 -2.214967 3 C s 155 2.065669 6 C s
300 -2.030536 11 H s 10 1.993222 1 C s
97 -1.884115 4 C s 112 1.766021 4 C dxy
68 -1.690840 3 C s 301 -1.601187 11 H s
Vector 300 Occ=0.000000D+00 E= 4.807359D+00
MO Center= -5.8D-01, 3.6D-01, -1.5D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 3.115121 7 Cl s 72 2.869398 3 C s
310 -2.625527 12 H s 330 2.564174 14 H s
68 2.531664 3 C s 155 -2.528748 6 C s
169 -2.129012 6 C dxx 130 -2.036543 5 C s
112 1.942045 4 C dxy 56 1.862665 2 C dyy
Vector 301 Occ=0.000000D+00 E= 4.930590D+00
MO Center= -4.7D-01, 5.9D-01, -4.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.553522 4 C dxy 97 -2.367727 4 C s
225 -2.375853 8 C s 320 2.158956 13 H s
25 -2.074425 1 C dxy 155 -2.039162 6 C s
73 1.872475 3 C px 180 1.868104 7 Cl s
39 -1.764417 2 C s 10 1.752622 1 C s
Vector 302 Occ=0.000000D+00 E= 5.021040D+00
MO Center= 2.7D+00, 1.6D+00, 5.0D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.671929 3 C s 14 -5.130187 1 C s
44 -3.727017 2 C px 130 -2.764146 5 C s
15 -2.165951 1 C px 159 -1.926704 6 C s
103 -1.909923 4 C py 225 1.821964 8 C s
102 -1.799245 4 C px 131 -1.567197 5 C px
Vector 303 Occ=0.000000D+00 E= 5.066355D+00
MO Center= 7.9D-01, -8.3D-02, -3.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.087570 5 C s 72 -2.482680 3 C s
102 2.213762 4 C px 10 -1.844453 1 C s
39 1.543128 2 C s 44 1.426194 2 C px
155 1.269972 6 C s 123 -1.216674 5 C px
151 -1.184183 6 C s 160 1.186018 6 C px
Vector 304 Occ=0.000000D+00 E= 5.084354D+00
MO Center= 2.4D-01, 5.9D-01, -2.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.371750 3 C s 130 -3.679166 5 C s
14 -2.488290 1 C s 45 1.716936 2 C py
131 -1.670431 5 C px 225 -1.663774 8 C s
102 -1.652212 4 C px 160 1.649526 6 C px
221 -1.482874 8 C s 151 -1.359163 6 C s
Vector 305 Occ=0.000000D+00 E= 5.095679D+00
MO Center= 8.0D-01, 8.3D-02, -1.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.165523 3 C dxy 72 -1.766168 3 C s
35 1.585462 2 C s 70 -1.561416 3 C py
103 1.542439 4 C py 66 -1.501402 3 C py
95 -1.472845 4 C py 14 1.456308 1 C s
37 -1.354788 2 C py 132 -1.217265 5 C py
Vector 306 Occ=0.000000D+00 E= 5.169886D+00
MO Center= -1.2D+00, 1.5D+00, -5.9D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 4.546757 1 C dxy 169 3.874377 6 C dxx
54 3.818028 2 C dxy 300 3.597265 11 H s
27 -3.352056 1 C dyy 330 -2.995598 14 H s
6 -2.940561 1 C s 310 -2.836148 12 H s
56 2.800944 2 C dyy 97 2.691795 4 C s
Vector 307 Occ=0.000000D+00 E= 5.254435D+00
MO Center= 2.2D+00, 7.9D-02, -5.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 2.193605 8 C px 68 1.981594 3 C s
130 1.897644 5 C s 69 1.855803 3 C px
25 1.502059 1 C dxy 54 1.372207 2 C dxy
35 1.235454 2 C s 247 1.238827 9 O px
56 1.149079 2 C dyy 279 -1.128357 10 O s
Vector 308 Occ=0.000000D+00 E= 5.282548D+00
MO Center= -2.1D-01, 5.1D-01, -9.7D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 3.703847 3 C dxy 66 -2.673896 3 C py
170 2.480200 6 C dxy 36 2.381236 2 C px
153 2.317819 6 C py 123 -2.162581 5 C px
7 2.143000 1 C px 56 1.842310 2 C dyy
94 -1.830642 4 C px 27 -1.593135 1 C dyy
Vector 309 Occ=0.000000D+00 E= 5.572090D+00
MO Center= 2.6D+00, 1.5D+00, 4.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.819259 3 C s 221 -1.784155 8 C s
276 1.723148 10 O px 217 1.395669 8 C s
250 -1.228323 9 O s 130 -1.202627 5 C s
238 1.152587 8 C dyy 272 -1.132974 10 O px
239 1.006727 8 C dyz 340 0.975827 15 H s
Vector 310 Occ=0.000000D+00 E= 5.991349D+00
MO Center= 2.6D+00, 1.2D+00, 2.3D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.544309 2 C s 218 -1.506203 8 C px
221 1.484972 8 C s 68 -1.447496 3 C s
72 -1.370183 3 C s 340 1.194759 15 H s
14 1.185983 1 C s 82 -1.167156 3 C dxx
112 -1.169308 4 C dxy 278 -1.137404 10 O pz
Vector 311 Occ=0.000000D+00 E= 6.342344D+00
MO Center= 2.7D+00, 5.0D-01, -3.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.154015 4 C s 219 2.027817 8 C py
236 2.021504 8 C dxy 217 -1.725882 8 C s
220 1.631002 8 C pz 237 1.531105 8 C dxz
70 1.475290 3 C py 248 1.412490 9 O py
250 1.389727 9 O s 249 1.150867 9 O pz
Vector 312 Occ=0.000000D+00 E= 6.788189D+00
MO Center= 2.9D+00, 2.7D-01, -5.0D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.485321 3 C py 260 -1.235086 9 O dxz
39 -1.115934 2 C s 98 1.077313 4 C px
130 1.040801 5 C s 14 -0.875603 1 C s
127 0.758457 5 C px 259 0.665327 9 O dxy
126 0.639530 5 C s 266 0.639591 9 O dxz
Vector 313 Occ=0.000000D+00 E= 6.853876D+00
MO Center= 2.8D+00, 1.3D+00, 3.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
289 -1.196295 10 O dxz 288 1.178593 10 O dxy
39 -0.785322 2 C s 294 -0.774509 10 O dxy
295 0.649413 10 O dxz 70 0.644694 3 C py
83 0.642253 3 C dxy 236 0.639082 8 C dxy
130 0.634916 5 C s 14 -0.430860 1 C s
Vector 314 Occ=0.000000D+00 E= 6.869436D+00
MO Center= 2.9D+00, -5.3D-02, -7.4D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -1.160501 3 C s 14 1.094644 1 C s
259 1.082101 9 O dxy 262 1.029854 9 O dyz
236 0.939908 8 C dxy 39 0.905054 2 C s
250 0.776793 9 O s 265 -0.771538 9 O dxy
223 0.757129 8 C py 279 -0.735095 10 O s
Vector 315 Occ=0.000000D+00 E= 6.972414D+00
MO Center= 2.8D+00, 1.2D+00, 2.2D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 1.024434 8 C s 159 -0.916124 6 C s
290 -0.874090 10 O dyy 292 0.797691 10 O dzz
43 0.727408 2 C s 72 -0.653301 3 C s
70 -0.635966 3 C py 296 0.596162 10 O dyy
40 0.592569 2 C px 16 -0.574987 1 C py
Vector 316 Occ=0.000000D+00 E= 7.094508D+00
MO Center= 2.9D+00, 2.1D-01, -5.5D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.201710 3 C px 260 -0.861958 9 O dxz
85 -0.827901 3 C dyy 261 -0.751939 9 O dyy
263 0.693330 9 O dzz 266 0.689926 9 O dxz
288 -0.679135 10 O dxy 259 0.668029 9 O dxy
72 0.617621 3 C s 240 -0.606826 8 C dzz
Vector 317 Occ=0.000000D+00 E= 7.152660D+00
MO Center= 2.8D+00, 1.0D+00, 8.2D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 2.276789 10 O s 236 1.843361 8 C dxy
83 1.311922 3 C dxy 280 -1.171550 10 O px
237 1.115185 8 C dxz 223 -0.923990 8 C py
340 -0.879464 15 H s 287 -0.863913 10 O dxx
217 -0.827589 8 C s 224 -0.750534 8 C pz
Vector 318 Occ=0.000000D+00 E= 7.219926D+00
MO Center= 2.8D+00, 7.9D-01, -1.1D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 3.549456 10 O s 250 -3.205174 9 O s
223 -1.711614 8 C py 224 -1.488531 8 C pz
291 -1.377823 10 O dyz 297 1.182398 10 O dyz
280 -1.095972 10 O px 236 -1.087130 8 C dxy
254 -1.082033 9 O s 262 1.081814 9 O dyz
Vector 319 Occ=0.000000D+00 E= 7.300316D+00
MO Center= 2.9D+00, 5.4D-01, -3.0D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.101671 9 O s 279 3.110000 10 O s
72 -2.001969 3 C s 238 -1.817447 8 C dyy
69 1.802853 3 C px 283 -1.753347 10 O s
340 -1.748574 15 H s 239 -1.698534 8 C dyz
280 -1.578461 10 O px 251 -1.491963 9 O px
Vector 320 Occ=0.000000D+00 E= 7.390914D+00
MO Center= 2.8D+00, 9.8D-01, 2.9D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.583159 3 C s 250 -3.481493 9 O s
235 2.767204 8 C dxx 279 -2.681070 10 O s
39 -2.529333 2 C s 225 -2.440451 8 C s
217 2.308690 8 C s 97 -2.215591 4 C s
64 -1.862559 3 C s 221 -1.864985 8 C s
Vector 321 Occ=0.000000D+00 E= 7.477582D+00
MO Center= 2.8D+00, 1.4D+00, 3.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 -1.832010 15 H s 279 1.712213 10 O s
72 1.453162 3 C s 295 -1.317607 10 O dxz
222 1.305981 8 C px 294 -1.309063 10 O dxy
289 1.259405 10 O dxz 288 1.193772 10 O dxy
68 1.187634 3 C s 235 -1.191017 8 C dxx
Vector 322 Occ=0.000000D+00 E= 8.530205D+00
MO Center= -7.9D-01, 3.1D-01, -4.9D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.359699 5 C s 151 3.110864 6 C s
93 3.060359 4 C s 35 2.784981 2 C s
6 2.700354 1 C s 155 2.583495 6 C s
97 2.495495 4 C s 64 2.411801 3 C s
126 2.188374 5 C s 196 -2.128701 7 Cl s
Vector 323 Occ=0.000000D+00 E= 8.665646D+00
MO Center= -6.7D-01, 5.8D-01, -2.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -4.101818 5 C s 35 4.006063 2 C s
126 -3.307799 5 C s 6 3.100432 1 C s
39 2.933627 2 C s 10 2.427139 1 C s
93 -2.191035 4 C s 97 -1.845757 4 C s
139 1.835271 5 C dzz 52 -1.812710 2 C dzz
Vector 324 Occ=0.000000D+00 E= 8.678312D+00
MO Center= -5.0D-01, 4.5D-01, -2.1D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.197095 3 C s 151 -3.555436 6 C s
68 3.320379 3 C s 93 3.161840 4 C s
155 -3.093364 6 C s 6 -2.802890 1 C s
10 -2.012894 1 C s 81 -1.911792 3 C dzz
76 -1.891052 3 C dxx 97 1.889407 4 C s
Vector 325 Occ=0.000000D+00 E= 8.833605D+00
MO Center= 2.2D+00, 6.0D-01, -1.9D-01, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 7.914553 8 C s 217 5.784344 8 C s
72 -3.830412 3 C s 232 -3.078286 8 C dyy
234 -3.072177 8 C dzz 229 -3.048092 8 C dxx
238 -2.876148 8 C dyy 240 -2.782894 8 C dzz
235 -2.743008 8 C dxx 225 1.913561 8 C s
Vector 326 Occ=0.000000D+00 E= 8.908078D+00
MO Center= -7.0D-01, 4.3D-01, -1.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.144828 5 C s 39 -5.797753 2 C s
72 -5.613620 3 C s 126 -5.168795 5 C s
225 4.889198 8 C s 155 3.796515 6 C s
122 -3.264893 5 C s 35 -3.122795 2 C s
14 -3.047927 1 C s 97 2.865779 4 C s
Vector 327 Occ=0.000000D+00 E= 8.920982D+00
MO Center= -7.4D-01, 5.5D-01, -1.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.563795 3 C s 14 -6.484186 1 C s
10 5.435542 1 C s 155 -5.211160 6 C s
97 4.897325 4 C s 68 -4.458585 3 C s
6 2.967699 1 C s 151 -2.801985 6 C s
93 2.712992 4 C s 64 -2.570733 3 C s
Vector 328 Occ=0.000000D+00 E= 9.027548D+00
MO Center= -4.1D-01, 5.9D-01, -3.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.286612 3 C s 39 -6.804521 2 C s
97 -6.592669 4 C s 10 6.378275 1 C s
126 5.938063 5 C s 155 -5.607932 6 C s
35 -2.552147 2 C s 64 2.416222 3 C s
6 2.371355 1 C s 93 -2.337063 4 C s
Vector 329 Occ=0.000000D+00 E= 1.434523D+01
MO Center= -2.0D+00, -2.3D+00, 1.7D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 5.549707 7 Cl s 179 4.864767 7 Cl s
196 -3.815440 7 Cl s 177 -3.143025 7 Cl s
200 -2.658391 7 Cl dxx 203 -2.659633 7 Cl dyy
205 -2.660251 7 Cl dzz 206 -2.171636 7 Cl dxx
209 -2.157301 7 Cl dyy 211 -2.163431 7 Cl dzz
Vector 330 Occ=0.000000D+00 E= 1.762169D+01
MO Center= 2.9D+00, 1.1D+00, 1.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.519615 10 O s 279 4.655498 10 O s
246 4.357148 9 O s 250 3.391682 9 O s
225 2.748263 8 C s 287 -2.750041 10 O dxx
290 -2.747895 10 O dyy 292 -2.747990 10 O dzz
283 -2.317451 10 O s 296 -2.220962 10 O dyy
Vector 331 Occ=0.000000D+00 E= 1.783947D+01
MO Center= 2.9D+00, 4.2D-01, -3.9D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.292253 9 O s 250 6.107896 9 O s
275 -4.207412 10 O s 279 -4.110690 10 O s
258 -2.761803 9 O dxx 261 -2.756949 9 O dyy
263 -2.760176 9 O dzz 264 -2.323937 9 O dxx
267 -2.315867 9 O dyy 269 -2.324299 9 O dzz
Vector 332 Occ=0.000000D+00 E= 2.586427D+01
MO Center= -2.0D+00, -2.3D+00, 1.7D-01, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 3.439336 7 Cl pz 183 3.408003 7 Cl pz
189 -2.431695 7 Cl pz 192 1.290428 7 Cl pz
195 -0.614483 7 Cl pz 199 0.286094 7 Cl pz
225 0.209670 8 C s 72 -0.198835 3 C s
184 0.189688 7 Cl px 181 0.187965 7 Cl px
Vector 333 Occ=0.000000D+00 E= 2.622013D+01
MO Center= -2.0D+00, -2.3D+00, 1.7D-01, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.137175 7 Cl px 181 3.118944 7 Cl px
187 -2.282842 7 Cl px 14 1.969426 1 C s
127 -1.883569 5 C px 97 1.621601 4 C s
72 -1.574723 3 C s 185 -1.501098 7 Cl py
182 -1.492373 7 Cl py 155 -1.402918 6 C s
Vector 334 Occ=0.000000D+00 E= 2.769469D+01
MO Center= -2.0D+00, -2.3D+00, 1.6D-01, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.948563 4 C s 155 4.785693 6 C s
126 -4.194910 5 C s 68 -3.831786 3 C s
10 -3.713713 1 C s 182 -3.268031 7 Cl py
185 -3.243079 7 Cl py 128 -2.830236 5 C py
39 2.655646 2 C s 188 2.666417 7 Cl py
Vector 335 Occ=0.000000D+00 E= 3.449278D+01
MO Center= -7.0D-01, 5.1D-01, -1.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.915333 4 C s 10 2.857955 1 C s
93 2.772518 4 C s 35 2.723153 2 C s
151 2.694718 6 C s 6 2.652320 1 C s
126 2.611889 5 C s 196 -2.587087 7 Cl s
122 2.343193 5 C s 155 2.312639 6 C s
Vector 336 Occ=0.000000D+00 E= 3.565220D+01
MO Center= -7.8D-02, 3.9D-01, -4.2D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 6.923445 8 C s 155 -6.261825 6 C s
151 -4.052857 6 C s 97 3.415805 4 C s
217 3.377926 8 C s 72 3.333235 3 C s
147 3.210459 6 C s 213 -2.949096 8 C s
68 -2.873275 3 C s 169 2.596052 6 C dxx
Vector 337 Occ=0.000000D+00 E= 3.582926D+01
MO Center= 1.1D-01, 5.8D-01, -5.9D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.274239 2 C s 93 -4.134408 4 C s
35 3.943355 2 C s 130 -3.900032 5 C s
97 -3.803609 4 C s 14 3.282301 1 C s
31 -3.114421 2 C s 89 3.031601 4 C s
225 -2.481403 8 C s 53 -2.379255 2 C dxx
Vector 338 Occ=0.000000D+00 E= 3.591376D+01
MO Center= -9.9D-01, 1.1D+00, -3.0D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.602481 1 C s 14 -7.408102 1 C s
6 4.487048 1 C s 72 4.404639 3 C s
130 3.979126 5 C s 126 -3.737577 5 C s
2 -3.666992 1 C s 68 -3.289300 3 C s
97 3.297611 4 C s 39 -2.905522 2 C s
Vector 339 Occ=0.000000D+00 E= 3.604257D+01
MO Center= 3.9D-01, 6.2D-01, -7.4D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 5.752491 8 C s 72 -4.148701 3 C s
155 3.858893 6 C s 217 3.348521 8 C s
35 -3.276927 2 C s 213 -2.814457 8 C s
151 2.527819 6 C s 39 -2.346601 2 C s
31 2.213647 2 C s 238 -2.183836 8 C dyy
Vector 340 Occ=0.000000D+00 E= 3.614082D+01
MO Center= -1.2D-01, -1.9D-02, -1.6D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.302613 3 C s 126 6.279533 5 C s
130 -6.293888 5 C s 225 -5.620195 8 C s
68 -5.284736 3 C s 64 -4.104071 3 C s
122 4.048039 5 C s 155 -3.447183 6 C s
118 -3.100095 5 C s 60 3.025989 3 C s
Vector 341 Occ=0.000000D+00 E= 3.648131D+01
MO Center= -3.1D-01, 3.6D-01, -2.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.636603 3 C s 97 -5.635598 4 C s
126 4.542831 5 C s 39 -4.010287 2 C s
155 -3.551054 6 C s 10 3.498662 1 C s
64 3.200127 3 C s 93 -3.145709 4 C s
151 -3.049306 6 C s 6 2.897503 1 C s
Vector 342 Occ=0.000000D+00 E= 6.691997D+01
MO Center= 2.9D+00, 8.7D-01, -5.1D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.133906 9 O s 275 4.069025 10 O s
279 3.962045 10 O s 246 3.540147 9 O s
271 -3.232835 10 O s 225 3.049630 8 C s
242 -2.870920 9 O s 283 -2.232362 10 O s
270 2.025573 10 O s 72 -1.850690 3 C s
Vector 343 Occ=0.000000D+00 E= 6.753134D+01
MO Center= 2.9D+00, 6.6D-01, -2.1D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 5.700371 9 O s 279 -4.821108 10 O s
246 3.862823 9 O s 275 -3.475709 10 O s
242 -3.269443 9 O s 271 2.909201 10 O s
283 2.257471 10 O s 241 2.033198 9 O s
264 -1.942640 9 O dxx 267 -1.936226 9 O dyy
Vector 344 Occ=0.000000D+00 E= 2.211152D+02
MO Center= -2.0D+00, -2.3D+00, 1.7D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 1.979254 7 Cl s 177 -1.767284 7 Cl s
175 -1.555326 7 Cl s 180 1.242427 7 Cl s
179 1.086860 7 Cl s 196 -0.874571 7 Cl s
178 0.772323 7 Cl s 200 -0.627978 7 Cl dxx
203 -0.628159 7 Cl dyy 205 -0.628359 7 Cl dzz
center of mass
--------------
x = -0.00365421 y = -0.10234948 z = -0.00744554
moments of inertia (a.u.)
------------------
1298.394529034089 -804.034940529206 101.562612995441
-804.034940529206 2138.606877637093 4.099871757726
101.562612995441 4.099871757726 3311.340406117108
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 -1.351845 -0.603301 -0.603301 -0.145242
1 0 1 0 1.129446 0.648804 0.648804 -0.168162
1 0 0 1 0.661459 0.263894 0.263894 0.133671
2 2 0 0 -56.166613 -560.867110 -560.867110 1065.567607
2 1 1 0 -1.429763 -196.338508 -196.338508 391.247254
2 1 0 1 3.412796 24.903869 24.903869 -46.394942
2 0 2 0 -43.350108 -344.477283 -344.477283 645.604457
2 0 1 1 0.817134 -0.396599 -0.396599 1.610332
2 0 0 2 -48.997297 -41.333203 -41.333203 33.669109
Line search:
step= 1.00 grad=-7.3D-04 hess= 2.9D-04 energy= -880.580781 mode=downhill
new step= 1.29 predicted energy= -880.580804
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 C 6.0000 -1.43771848 1.62575742 -0.03739055
2 C 6.0000 -0.05462740 1.73629931 -0.09962545
3 C 6.0000 0.73493246 0.58644516 -0.07573288
4 C 6.0000 0.13518349 -0.66910363 -0.00886824
5 C 6.0000 -1.24561624 -0.76012054 0.06304398
6 C 6.0000 -2.04167172 0.37942895 0.05178486
7 Cl 17.0000 -1.99956100 -2.33639723 0.16473593
8 C 6.0000 2.23170791 0.64898615 -0.15872085
9 O 8.0000 2.89804854 -0.12367220 -0.79370447
10 O 8.0000 2.82891284 1.65653329 0.53554423
11 H 1.0000 -2.05215281 2.51273353 -0.06641244
12 H 1.0000 0.40180147 2.71060404 -0.20143073
13 H 1.0000 0.74755022 -1.55622073 -0.01579271
14 H 1.0000 -3.11508936 0.28845011 0.10239787
15 H 1.0000 2.18439132 2.09539137 1.10430955
Atomic Mass
-----------
C 12.000000
Cl 34.968850
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 549.4788395912
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.1458961826 -0.2244030175 0.1232967149
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
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 : 15
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 348
number of shells: 144
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
Cl 1.00 88 17.0 590
O 0.60 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 754
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 : 8.17729E-07
Largest S eigenvalue : 7.48656E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
8.18D-07 2.23D-06 5.21D-06 7.49D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 953.5
Time prior to 1st pass: 953.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250070
Stack Space remaining (MW): 62.26 62256996
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -880.5807740982 -1.43D+03 1.46D-04 1.99D-04 977.4
d= 0,ls=0.0,diis 2 -880.5808037786 -2.97D-05 2.17D-05 1.43D-05 1001.7
d= 0,ls=0.0,diis 3 -880.5808026656 1.11D-06 1.24D-05 2.38D-05 1025.7
d= 0,ls=0.0,diis 4 -880.5808053738 -2.71D-06 2.52D-06 1.19D-06 1050.2
d= 0,ls=0.0,diis 5 -880.5808055202 -1.46D-07 8.96D-07 1.17D-07 1074.5
Total DFT energy = -880.580805520197
One electron energy = -2296.179343492242
Coulomb energy = 951.445229655586
Exchange-Corr. energy = -85.325531274717
Nuclear repulsion energy = 549.478839591175
Numeric. integr. density = 80.000017292530
Total iterative time = 120.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.015714D+02
MO Center= -2.0D+00, -2.3D+00, 1.6D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.653933 7 Cl s 175 0.411634 7 Cl s
Vector 2 Occ=2.000000D+00 E=-1.919286D+01
MO Center= 2.8D+00, 1.7D+00, 5.4D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.552678 10 O s 271 0.463359 10 O s
279 0.034149 10 O s
Vector 3 Occ=2.000000D+00 E=-1.913105D+01
MO Center= 2.9D+00, -1.2D-01, -7.9D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.552659 9 O s 242 0.463386 9 O s
250 0.038732 9 O s
Vector 4 Occ=2.000000D+00 E=-1.032715D+01
MO Center= 2.2D+00, 6.5D-01, -1.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.565296 8 C s 213 0.453037 8 C s
221 0.065183 8 C s 217 0.032329 8 C s
Vector 5 Occ=2.000000D+00 E=-1.026600D+01
MO Center= -1.2D+00, -7.6D-01, 6.3D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565246 5 C s 118 0.452804 5 C s
126 0.049619 5 C s 130 -0.042558 5 C s
122 0.036330 5 C s 72 0.030327 3 C s
Vector 6 Occ=2.000000D+00 E=-1.022776D+01
MO Center= 7.3D-01, 5.9D-01, -7.6D-02, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564820 3 C s 60 0.452296 3 C s
68 0.051697 3 C s 72 -0.049840 3 C s
64 0.036176 3 C s 14 0.026679 1 C s
Vector 7 Occ=2.000000D+00 E=-1.021756D+01
MO Center= -9.0D-02, 1.7D+00, -9.8D-02, r^2= 8.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.557622 2 C s 31 0.446679 2 C s
1 0.088158 1 C s 2 0.070712 1 C s
39 0.045271 2 C s 35 0.039156 2 C s
130 -0.030470 5 C s
Vector 8 Occ=2.000000D+00 E=-1.021655D+01
MO Center= -2.0D+00, 4.9D-01, 4.4D-02, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.540440 6 C s 147 0.432987 6 C s
1 0.158695 1 C s 2 0.127221 1 C s
155 0.052685 6 C s 30 -0.045143 2 C s
31 -0.036036 2 C s 72 -0.035201 3 C s
151 0.034563 6 C s
Vector 9 Occ=2.000000D+00 E=-1.021581D+01
MO Center= 1.3D-01, -6.7D-01, -8.9D-03, r^2= 3.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564689 4 C s 89 0.452342 4 C s
97 0.044222 4 C s 93 0.038788 4 C s
14 -0.029690 1 C s
Vector 10 Occ=2.000000D+00 E=-1.021548D+01
MO Center= -1.5D+00, 1.5D+00, -3.1D-02, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.535070 1 C s 2 0.428674 1 C s
146 -0.163540 6 C s 147 -0.130954 6 C s
30 -0.078474 2 C s 31 -0.062806 2 C s
10 0.050830 1 C s 14 -0.039658 1 C s
72 0.036055 3 C s 6 0.034234 1 C s
Vector 11 Occ=2.000000D+00 E=-9.485828D+00
MO Center= -2.0D+00, -2.3D+00, 1.6D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.612123 7 Cl s 177 0.500739 7 Cl s
176 -0.327277 7 Cl s 175 -0.121772 7 Cl s
Vector 12 Occ=2.000000D+00 E=-7.250293D+00
MO Center= -2.0D+00, -2.3D+00, 1.6D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 1.110356 7 Cl py 181 0.532516 7 Cl px
185 0.300274 7 Cl py 184 0.144008 7 Cl px
183 -0.071000 7 Cl pz 188 0.047557 7 Cl py
Vector 13 Occ=2.000000D+00 E=-7.240653D+00
MO Center= -2.0D+00, -2.3D+00, 1.6D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.231284 7 Cl pz 186 0.332839 7 Cl pz
181 0.066027 7 Cl px 189 0.052045 7 Cl pz
182 0.047067 7 Cl py
Vector 14 Occ=2.000000D+00 E=-7.240230D+00
MO Center= -2.0D+00, -2.3D+00, 1.6D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 1.111110 7 Cl px 182 -0.535379 7 Cl py
184 0.300359 7 Cl px 185 -0.144726 7 Cl py
187 0.046875 7 Cl px 183 -0.039117 7 Cl pz
Vector 15 Occ=2.000000D+00 E=-1.121603D+00
MO Center= 2.6D+00, 1.1D+00, 1.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 0.416093 10 O s 279 0.257562 10 O s
246 0.251441 9 O s 217 0.219526 8 C s
250 0.142500 9 O s 271 -0.139651 10 O s
221 0.099584 8 C s 213 -0.096265 8 C s
270 -0.090597 10 O s 242 -0.085431 9 O s
Vector 16 Occ=2.000000D+00 E=-1.041709D+00
MO Center= 2.7D+00, 6.0D-01, -2.2D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 0.412981 9 O s 275 -0.318344 10 O s
250 0.282300 9 O s 279 -0.197298 10 O s
242 -0.141538 9 O s 271 0.106453 10 O s
217 0.103426 8 C s 219 -0.102310 8 C py
241 -0.091910 9 O s 215 -0.085548 8 C py
Vector 17 Occ=2.000000D+00 E=-9.207088D-01
MO Center= -1.1D+00, -4.7D-01, 4.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.328037 7 Cl s 122 0.267829 5 C s
93 0.196491 4 C s 151 0.188538 6 C s
178 -0.186367 7 Cl s 35 0.143327 2 C s
64 0.140280 3 C s 6 0.134750 1 C s
180 0.125839 7 Cl s 126 0.105156 5 C s
Vector 18 Occ=2.000000D+00 E=-8.677185D-01
MO Center= -1.0D+00, -5.2D-01, 4.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.475644 7 Cl s 178 -0.268322 7 Cl s
64 -0.207391 3 C s 35 -0.205094 2 C s
180 0.197294 7 Cl s 6 -0.167063 1 C s
177 -0.148655 7 Cl s 196 0.137735 7 Cl s
43 -0.085093 2 C s 97 -0.081197 4 C s
Vector 19 Occ=2.000000D+00 E=-7.993589D-01
MO Center= -5.7D-01, 5.4D-01, -2.0D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.265280 6 C s 6 0.253846 1 C s
64 -0.254935 3 C s 93 -0.209727 4 C s
155 0.102591 6 C s 147 -0.099269 6 C s
60 0.095013 3 C s 2 -0.093104 1 C s
68 -0.091110 3 C s 217 -0.091226 8 C s
Vector 20 Occ=2.000000D+00 E=-7.678662D-01
MO Center= -7.4D-01, 1.5D-02, 8.3D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.339221 7 Cl s 35 0.270544 2 C s
122 -0.230949 5 C s 93 -0.212946 4 C s
178 -0.188749 7 Cl s 180 0.154695 7 Cl s
151 -0.120872 6 C s 6 0.116976 1 C s
196 0.110121 7 Cl s 97 -0.106745 4 C s
Vector 21 Occ=2.000000D+00 E=-6.788332D-01
MO Center= 2.6D-01, 5.8D-01, 3.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.247318 8 C s 151 0.229879 6 C s
93 -0.171307 4 C s 64 0.151494 3 C s
246 -0.125331 9 O s 35 -0.122727 2 C s
250 -0.113835 9 O s 123 -0.110808 5 C px
65 0.107143 3 C px 275 -0.098452 10 O s
Vector 22 Occ=2.000000D+00 E=-6.407474D-01
MO Center= -6.4D-01, 5.9D-01, -1.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.238515 1 C s 122 -0.208194 5 C s
35 -0.191411 2 C s 93 0.167941 4 C s
153 0.140915 6 C py 179 0.135507 7 Cl s
66 -0.125099 3 C py 300 0.105538 11 H s
10 0.101374 1 C s 149 0.100027 6 C py
Vector 23 Occ=2.000000D+00 E=-6.308004D-01
MO Center= 1.9D+00, 1.1D+00, 3.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.210377 10 O py 278 0.196294 10 O pz
217 -0.152238 8 C s 340 0.151625 15 H s
273 0.143347 10 O py 281 0.136540 10 O py
274 0.134106 10 O pz 339 0.128383 15 H s
282 0.125707 10 O pz 122 -0.115680 5 C s
Vector 24 Occ=2.000000D+00 E=-5.740354D-01
MO Center= 3.1D-02, 5.0D-01, -4.9D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.159285 3 C px 179 -0.153687 7 Cl s
37 0.140152 2 C py 122 0.137161 5 C s
95 -0.126351 4 C py 217 0.123566 8 C s
310 0.115928 12 H s 180 -0.112507 7 Cl s
61 0.110057 3 C px 64 -0.109546 3 C s
Vector 25 Occ=2.000000D+00 E=-5.277670D-01
MO Center= -4.8D-01, 4.8D-01, 4.9D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.174835 6 C px 330 -0.148964 14 H s
217 0.138227 8 C s 6 0.125751 1 C s
148 0.124780 6 C px 122 0.122178 5 C s
329 -0.122208 14 H s 93 -0.110946 4 C s
151 -0.109642 6 C s 94 -0.104591 4 C px
Vector 26 Occ=2.000000D+00 E=-5.119547D-01
MO Center= -3.3D-01, 4.7D-01, -3.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.169922 6 C py 66 0.164400 3 C py
123 0.161461 5 C px 36 0.151379 2 C px
7 -0.143564 1 C px 94 -0.137715 4 C px
149 0.117676 6 C py 62 0.116299 3 C py
119 0.114054 5 C px 32 0.106380 2 C px
Vector 27 Occ=2.000000D+00 E=-4.783644D-01
MO Center= -8.0D-01, 2.8D-01, 1.3D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.195353 7 Cl py 8 0.153062 1 C py
64 0.151566 3 C s 182 -0.137064 7 Cl py
151 -0.121810 6 C s 300 0.119046 11 H s
95 0.117866 4 C py 299 0.113362 11 H s
180 -0.109104 7 Cl s 4 0.107487 1 C py
Vector 28 Occ=2.000000D+00 E=-4.733412D-01
MO Center= 2.4D+00, 5.2D-01, -2.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.212331 8 C pz 250 0.191289 9 O s
248 -0.184037 9 O py 246 0.171697 9 O s
277 -0.153797 10 O py 247 0.151959 9 O px
216 0.145289 8 C pz 252 -0.134807 9 O py
281 -0.133208 10 O py 244 -0.129553 9 O py
Vector 29 Occ=2.000000D+00 E=-4.622999D-01
MO Center= -4.0D-01, 3.4D-02, -4.5D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.190117 7 Cl py 124 -0.155580 5 C py
37 -0.138440 2 C py 182 -0.129942 7 Cl py
190 0.123836 7 Cl px 95 -0.122158 4 C py
180 -0.118025 7 Cl s 300 -0.113049 11 H s
8 -0.112044 1 C py 320 0.109121 13 H s
Vector 30 Occ=2.000000D+00 E=-4.577344D-01
MO Center= 1.7D+00, 3.4D-01, -2.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -0.208361 9 O pz 14 0.202302 1 C s
250 0.172937 9 O s 219 0.164756 8 C py
278 -0.154690 10 O pz 253 -0.152732 9 O pz
245 -0.145844 9 O pz 246 0.135253 9 O s
225 -0.130036 8 C s 282 -0.126813 10 O pz
Vector 31 Occ=2.000000D+00 E=-4.240735D-01
MO Center= 2.5D-01, 5.1D-01, 6.8D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 0.167918 10 O px 192 -0.136009 7 Cl pz
280 0.133201 10 O px 125 -0.131197 5 C pz
130 0.125107 5 C s 248 -0.118065 9 O py
272 0.116560 10 O px 225 0.108413 8 C s
154 -0.104835 6 C pz 279 0.103889 10 O s
Vector 32 Occ=2.000000D+00 E=-4.212171D-01
MO Center= -3.4D-01, 4.1D-01, 1.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 0.178892 10 O px 192 0.153559 7 Cl pz
125 0.149412 5 C pz 72 -0.142457 3 C s
280 0.138182 10 O px 152 0.129715 6 C px
272 0.123978 10 O px 279 0.122925 10 O s
130 0.114272 5 C s 96 0.099421 4 C pz
Vector 33 Occ=2.000000D+00 E=-3.974634D-01
MO Center= 4.8D-01, 4.4D-01, 4.1D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 0.173671 10 O px 218 -0.150626 8 C px
248 -0.139126 9 O py 280 0.138418 10 O px
94 -0.133034 4 C px 123 0.130947 5 C px
279 0.126625 10 O s 7 0.122823 1 C px
152 -0.122406 6 C px 272 0.121349 10 O px
Vector 34 Occ=2.000000D+00 E=-3.929363D-01
MO Center= -4.8D-01, 3.6D-01, 1.4D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.179001 3 C py 191 -0.167846 7 Cl py
95 -0.163963 4 C py 37 -0.147472 2 C py
153 -0.144213 6 C py 8 0.141113 1 C py
62 0.126164 3 C py 225 0.123478 8 C s
124 0.121359 5 C py 190 -0.119923 7 Cl px
Vector 35 Occ=2.000000D+00 E=-3.604621D-01
MO Center= -9.2D-01, -5.9D-01, 8.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.400665 7 Cl pz 183 -0.248139 7 Cl pz
195 0.243429 7 Cl pz 72 0.215112 3 C s
189 0.186026 7 Cl pz 38 -0.157160 2 C pz
67 -0.127543 3 C pz 9 -0.119531 1 C pz
42 -0.118650 2 C pz 14 -0.107628 1 C s
Vector 36 Occ=2.000000D+00 E=-3.414465D-01
MO Center= 2.5D+00, 7.5D-01, -8.8D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.834636 3 C s 14 -0.483762 1 C s
130 -0.376599 5 C s 44 -0.349893 2 C px
249 -0.231627 9 O pz 278 0.230836 10 O pz
282 0.211973 10 O pz 102 -0.207450 4 C px
15 -0.197666 1 C px 277 -0.195945 10 O py
Vector 37 Occ=2.000000D+00 E=-3.335629D-01
MO Center= -1.8D+00, -2.1D+00, 1.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.486410 7 Cl px 193 0.327569 7 Cl px
181 -0.304491 7 Cl px 191 -0.239372 7 Cl py
187 0.232007 7 Cl px 14 -0.213495 1 C s
194 -0.160738 7 Cl py 72 0.153473 3 C s
182 0.150034 7 Cl py 155 0.114705 6 C s
Vector 38 Occ=2.000000D+00 E=-3.063666D-01
MO Center= 1.2D+00, 3.4D-01, -2.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.238267 9 O px 251 0.215704 9 O px
243 0.164849 9 O px 248 0.161807 9 O py
252 0.139010 9 O py 9 -0.134573 1 C pz
154 -0.132250 6 C pz 67 0.117611 3 C pz
96 0.114136 4 C pz 244 0.112695 9 O py
Vector 39 Occ=2.000000D+00 E=-2.877673D-01
MO Center= 8.3D-01, 2.8D-01, -2.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.240887 9 O px 251 0.219771 9 O px
72 -0.185452 3 C s 243 0.166808 9 O px
67 -0.163250 3 C pz 96 -0.162588 4 C pz
154 0.148507 6 C pz 9 0.147501 1 C pz
14 0.135692 1 C s 100 -0.129858 4 C pz
Vector 40 Occ=2.000000D+00 E=-2.768860D-01
MO Center= -9.8D-01, -3.2D-01, 3.6D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.319471 7 Cl pz 195 0.232300 7 Cl pz
38 0.199526 2 C pz 125 -0.200500 5 C pz
183 -0.194603 7 Cl pz 42 0.178450 2 C pz
129 -0.167457 5 C pz 189 0.149686 7 Cl pz
96 -0.134302 4 C pz 34 0.132160 2 C pz
Vector 41 Occ=0.000000D+00 E=-7.243708D-02
MO Center= 1.7D-01, 4.8D-01, -7.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.361021 3 C pz 162 0.328354 6 C pz
158 0.286202 6 C pz 71 0.263014 3 C pz
72 0.237853 3 C s 154 0.205120 6 C pz
46 -0.199357 2 C pz 67 0.199139 3 C pz
130 -0.183942 5 C s 42 -0.182505 2 C pz
Vector 42 Occ=0.000000D+00 E=-5.191809D-02
MO Center= -5.9D-01, 4.9D-01, 5.1D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -0.423995 2 C pz 17 0.411377 1 C pz
133 -0.400848 5 C pz 104 0.349304 4 C pz
13 0.315695 1 C pz 129 -0.313839 5 C pz
100 0.295950 4 C pz 42 -0.291668 2 C pz
125 -0.222743 5 C pz 9 0.212513 1 C pz
Vector 43 Occ=0.000000D+00 E=-2.541801D-02
MO Center= 8.7D-02, 2.3D+00, 6.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 1.712545 8 C s 302 -1.586720 11 H s
132 1.330408 5 C py 15 -1.232694 1 C px
73 -1.235020 3 C px 43 1.184210 2 C s
312 -1.114237 12 H s 196 0.921068 7 Cl s
130 0.890403 5 C s 342 -0.818636 15 H s
Vector 44 Occ=0.000000D+00 E=-6.767131D-03
MO Center= -1.3D+00, 9.9D-01, 5.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.349929 5 C s 196 -2.247238 7 Cl s
332 -1.769720 14 H s 302 -1.686341 11 H s
72 -1.596226 3 C s 14 1.251155 1 C s
160 -1.107757 6 C px 132 -1.039478 5 C py
45 -1.015810 2 C py 342 0.974139 15 H s
Vector 45 Occ=0.000000D+00 E=-9.434591D-04
MO Center= -1.7D+00, -9.5D-01, 3.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.992239 7 Cl s 132 4.030191 5 C py
72 -2.571759 3 C s 131 1.954009 5 C px
160 -1.873078 6 C px 332 -1.823589 14 H s
225 1.592551 8 C s 16 1.507973 1 C py
198 1.433327 7 Cl py 302 -1.337653 11 H s
Vector 46 Occ=0.000000D+00 E= 6.341189D-03
MO Center= -6.2D-01, 3.1D-01, 2.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.902066 5 C s 72 3.579265 3 C s
14 2.887995 1 C s 132 -2.730867 5 C py
225 -2.727734 8 C s 322 2.559164 13 H s
196 -2.501874 7 Cl s 332 2.394374 14 H s
160 2.297846 6 C px 312 -2.248818 12 H s
Vector 47 Occ=0.000000D+00 E= 1.307105D-02
MO Center= 4.2D-01, 2.8D-01, -9.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.686861 5 C s 14 -3.162204 1 C s
322 -1.734920 13 H s 196 -1.377029 7 Cl s
103 -1.299976 4 C py 312 1.276523 12 H s
302 1.263350 11 H s 161 1.068034 6 C py
74 1.022721 3 C py 45 -1.004922 2 C py
Vector 48 Occ=0.000000D+00 E= 2.165872D-02
MO Center= -1.7D-02, 5.2D-01, -1.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.256570 1 C s 72 -4.639713 3 C s
322 3.483682 13 H s 312 3.403010 12 H s
103 2.919236 4 C py 332 -2.927983 14 H s
132 -2.832552 5 C py 45 -2.553001 2 C py
160 -2.531104 6 C px 196 -2.534649 7 Cl s
Vector 49 Occ=0.000000D+00 E= 3.228754D-02
MO Center= -1.4D+00, 1.4D+00, 1.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 5.770365 11 H s 332 -4.306790 14 H s
14 4.204546 1 C s 312 -4.091894 12 H s
16 -3.963574 1 C py 15 3.436702 1 C px
103 3.307032 4 C py 322 3.178294 13 H s
160 -3.148927 6 C px 72 -3.119262 3 C s
Vector 50 Occ=0.000000D+00 E= 4.292227D-02
MO Center= -6.0D-01, -1.1D-01, -7.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.974192 5 C py 196 3.527659 7 Cl s
130 -3.342897 5 C s 14 -3.189023 1 C s
72 2.961054 3 C s 15 -2.812549 1 C px
159 -2.632727 6 C s 73 -2.364032 3 C px
225 2.033801 8 C s 161 -1.825965 6 C py
Vector 51 Occ=0.000000D+00 E= 4.567569D-02
MO Center= 1.6D-01, 5.3D-01, 5.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.791684 7 Cl s 132 3.757755 5 C py
312 -3.048147 12 H s 131 2.493417 5 C px
72 -2.420875 3 C s 225 2.355441 8 C s
159 -1.980807 6 C s 45 1.867880 2 C py
44 1.586378 2 C px 73 -1.478492 3 C px
Vector 52 Occ=0.000000D+00 E= 5.930363D-02
MO Center= -4.9D-01, -3.5D-01, -5.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.237328 5 C s 312 2.452364 12 H s
72 -2.241108 3 C s 45 -2.152824 2 C py
16 2.136072 1 C py 43 -1.967205 2 C s
161 1.760627 6 C py 302 -1.732204 11 H s
159 1.447402 6 C s 342 -1.426201 15 H s
Vector 53 Occ=0.000000D+00 E= 7.200625D-02
MO Center= -3.2D-01, 5.3D-01, -3.3D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.455496 5 C s 14 3.284124 1 C s
225 -2.596056 8 C s 74 -1.594718 3 C py
132 -1.524150 5 C py 17 1.475569 1 C pz
228 -1.343316 8 C pz 103 1.245300 4 C py
44 1.221781 2 C px 16 -1.108965 1 C py
Vector 54 Occ=0.000000D+00 E= 7.461984D-02
MO Center= 7.4D-01, 3.4D-01, 4.0D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.047790 3 C s 225 -7.970883 8 C s
196 -7.865265 7 Cl s 132 -6.962477 5 C py
159 5.739206 6 C s 131 -4.403391 5 C px
226 3.593863 8 C px 302 3.394414 11 H s
15 3.119016 1 C px 101 3.060056 4 C s
Vector 55 Occ=0.000000D+00 E= 8.121088D-02
MO Center= -2.3D-01, -1.9D-01, 2.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.049509 3 C s 225 -11.307284 8 C s
159 9.857270 6 C s 43 -7.997965 2 C s
73 7.228109 3 C px 130 -6.735324 5 C s
102 -5.049493 4 C px 15 4.951531 1 C px
16 4.821349 1 C py 132 3.887935 5 C py
Vector 56 Occ=0.000000D+00 E= 8.626572D-02
MO Center= 2.1D-01, 1.3D+00, 5.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 13.475423 8 C s 43 10.241701 2 C s
159 -8.606383 6 C s 72 -8.038885 3 C s
161 -7.732814 6 C py 14 7.574196 1 C s
15 -5.766819 1 C px 73 -4.670006 3 C px
312 -4.138315 12 H s 131 4.001963 5 C px
Vector 57 Occ=0.000000D+00 E= 9.081440D-02
MO Center= 3.4D-01, 3.7D-03, -3.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.738610 5 C s 225 7.039275 8 C s
14 -6.189724 1 C s 72 -6.023892 3 C s
102 3.775031 4 C px 73 -3.630053 3 C px
159 -3.405844 6 C s 228 2.463876 8 C pz
44 -2.447926 2 C px 312 2.410482 12 H s
Vector 58 Occ=0.000000D+00 E= 9.715686D-02
MO Center= 3.4D-01, 1.0D+00, -1.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 10.408764 8 C s 159 -7.537820 6 C s
72 -6.783614 3 C s 44 -5.803810 2 C px
226 -4.929097 8 C px 16 -3.702419 1 C py
131 3.540004 5 C px 302 3.304194 11 H s
101 -3.132905 4 C s 161 -3.046133 6 C py
Vector 59 Occ=0.000000D+00 E= 1.021070D-01
MO Center= -1.5D+00, 2.3D+00, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 -8.331198 11 H s 16 7.583063 1 C py
132 5.849836 5 C py 130 4.785880 5 C s
15 -4.268399 1 C px 74 4.061918 3 C py
73 -3.969010 3 C px 14 -3.018329 1 C s
225 2.764492 8 C s 160 -2.663114 6 C px
Vector 60 Occ=0.000000D+00 E= 1.094005D-01
MO Center= -8.0D-01, 1.1D+00, -1.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -22.109209 5 C s 72 20.653088 3 C s
225 -12.648485 8 C s 312 -9.210427 12 H s
45 8.446185 2 C py 160 7.443744 6 C px
196 7.300249 7 Cl s 332 5.920997 14 H s
102 -5.617854 4 C px 159 5.514247 6 C s
Vector 61 Occ=0.000000D+00 E= 1.118137D-01
MO Center= -5.5D-01, -1.9D-01, -2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.246497 3 C s 130 -8.992562 5 C s
225 -8.732462 8 C s 159 5.020915 6 C s
103 -3.416487 4 C py 226 3.176672 8 C px
43 -3.087720 2 C s 131 -2.588583 5 C px
332 2.561502 14 H s 160 2.420276 6 C px
Vector 62 Occ=0.000000D+00 E= 1.168079D-01
MO Center= -1.2D+00, -2.4D-01, 1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.208840 3 C s 130 -5.569566 5 C s
160 4.492247 6 C px 14 -4.372832 1 C s
103 -3.974233 4 C py 332 3.964404 14 H s
131 -2.942257 5 C px 225 -2.783584 8 C s
162 2.533721 6 C pz 322 -2.377563 13 H s
Vector 63 Occ=0.000000D+00 E= 1.206091D-01
MO Center= -1.7D+00, -5.4D-01, 1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.021077 1 C s 130 -15.062881 5 C s
160 -8.386549 6 C px 196 7.611898 7 Cl s
131 7.333900 5 C px 72 -6.744004 3 C s
161 -6.699453 6 C py 332 -6.635762 14 H s
322 5.100682 13 H s 15 4.847713 1 C px
Vector 64 Occ=0.000000D+00 E= 1.227555D-01
MO Center= -1.3D-02, 3.4D-01, 2.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.898547 3 C s 14 -12.774923 1 C s
15 -6.640652 1 C px 160 6.011509 6 C px
44 -5.664301 2 C px 332 5.613690 14 H s
103 -5.404538 4 C py 130 -5.393567 5 C s
45 5.087862 2 C py 159 -5.015717 6 C s
Vector 65 Occ=0.000000D+00 E= 1.237772D-01
MO Center= -4.9D-01, -4.2D-01, 6.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -9.123688 7 Cl s 130 8.573567 5 C s
225 -7.781142 8 C s 14 -7.226756 1 C s
132 -7.009607 5 C py 161 6.969269 6 C py
72 5.350153 3 C s 131 -5.336861 5 C px
103 4.967784 4 C py 159 4.692048 6 C s
Vector 66 Occ=0.000000D+00 E= 1.274581D-01
MO Center= -8.5D-01, -3.0D-01, -1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.036919 1 C s 72 -4.408766 3 C s
44 3.663775 2 C px 225 -3.344798 8 C s
103 -3.299711 4 C py 159 3.092208 6 C s
45 -2.400299 2 C py 102 2.293048 4 C px
322 -1.985036 13 H s 75 1.401249 3 C pz
Vector 67 Occ=0.000000D+00 E= 1.299972D-01
MO Center= 4.9D-01, -8.7D-01, 3.9D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 35.426422 1 C s 130 -19.406353 5 C s
72 -17.636622 3 C s 103 11.208738 4 C py
322 10.687142 13 H s 44 9.183290 2 C px
161 -9.115505 6 C py 132 -8.971426 5 C py
74 -8.472487 3 C py 16 -6.930243 1 C py
Vector 68 Occ=0.000000D+00 E= 1.389558D-01
MO Center= 1.1D-01, 8.3D-01, -1.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -9.780048 1 C py 14 9.617110 1 C s
130 -9.472976 5 C s 43 7.610209 2 C s
302 7.358642 11 H s 161 -7.246191 6 C py
312 -6.944088 12 H s 45 6.113668 2 C py
225 5.708557 8 C s 72 -4.781564 3 C s
Vector 69 Occ=0.000000D+00 E= 1.532066D-01
MO Center= 3.3D-01, 3.5D-01, -9.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.907706 3 C s 130 -15.321208 5 C s
225 -6.651131 8 C s 103 -5.893435 4 C py
15 -5.853906 1 C px 14 -5.567688 1 C s
73 -5.149951 3 C px 102 -3.740714 4 C px
196 3.606894 7 Cl s 227 -3.381727 8 C py
Vector 70 Occ=0.000000D+00 E= 1.581938D-01
MO Center= -5.5D-01, 5.0D-01, -1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.238955 5 C s 72 -11.901043 3 C s
16 8.794795 1 C py 225 8.594498 8 C s
102 7.869057 4 C px 14 -7.541482 1 C s
302 -7.467841 11 H s 74 6.401719 3 C py
45 -6.106763 2 C py 312 5.340830 12 H s
Vector 71 Occ=0.000000D+00 E= 1.597899D-01
MO Center= -3.5D-01, 2.9D-01, 4.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 30.006394 5 C s 14 -15.736891 1 C s
161 14.687166 6 C py 15 11.995290 1 C px
159 9.491691 6 C s 43 -7.527599 2 C s
72 -7.375816 3 C s 196 -6.758016 7 Cl s
102 6.375055 4 C px 225 -6.189954 8 C s
Vector 72 Occ=0.000000D+00 E= 1.681194D-01
MO Center= -5.0D-01, 6.4D-01, -4.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.020916 1 C s 130 -21.231065 5 C s
161 -11.572037 6 C py 196 8.122740 7 Cl s
131 7.328013 5 C px 44 6.396794 2 C px
132 6.172470 5 C py 75 -5.411378 3 C pz
46 4.385856 2 C pz 45 -4.325086 2 C py
Vector 73 Occ=0.000000D+00 E= 1.794145D-01
MO Center= -3.3D-01, 1.4D-01, 3.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 19.650281 8 C s 14 -16.552640 1 C s
159 -11.997551 6 C s 44 -11.645989 2 C px
130 11.249785 5 C s 43 6.081862 2 C s
133 5.457457 5 C pz 226 -5.063663 8 C px
73 -4.863929 3 C px 74 4.654284 3 C py
Vector 74 Occ=0.000000D+00 E= 1.808469D-01
MO Center= -2.9D-01, 8.1D-01, -2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -20.655365 5 C s 72 18.981052 3 C s
44 -11.627505 2 C px 159 -10.939433 6 C s
225 10.625743 8 C s 15 -9.689715 1 C px
16 -9.696676 1 C py 43 8.989848 2 C s
102 -8.293285 4 C px 45 7.404234 2 C py
Vector 75 Occ=0.000000D+00 E= 1.877420D-01
MO Center= -1.2D-01, 9.8D-01, 3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.837560 3 C s 130 -31.122434 5 C s
14 -19.061501 1 C s 102 -15.357237 4 C px
44 -11.342086 2 C px 132 10.657634 5 C py
103 -10.423863 4 C py 45 7.970499 2 C py
196 7.695409 7 Cl s 15 -7.457201 1 C px
Vector 76 Occ=0.000000D+00 E= 2.000098D-01
MO Center= 5.1D-02, 3.3D-01, 1.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 57.121908 1 C s 72 -46.945793 3 C s
131 16.343392 5 C px 44 16.195395 2 C px
73 12.352989 3 C px 15 10.528786 1 C px
132 -10.371559 5 C py 103 9.938448 4 C py
161 -9.600691 6 C py 74 -9.449271 3 C py
Vector 77 Occ=0.000000D+00 E= 2.011625D-01
MO Center= -4.1D-01, 2.5D-01, -7.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.284164 3 C s 130 -27.064294 5 C s
225 -27.028373 8 C s 196 -23.392921 7 Cl s
132 -22.389550 5 C py 73 14.412080 3 C px
159 14.317737 6 C s 14 13.533906 1 C s
102 -11.826016 4 C px 131 -10.394939 5 C px
Vector 78 Occ=0.000000D+00 E= 2.089394D-01
MO Center= 4.8D-01, 4.7D-01, 1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -27.871839 5 C s 14 25.908516 1 C s
43 16.002044 2 C s 161 -15.307942 6 C py
132 -12.463405 5 C py 16 -11.378288 1 C py
74 -10.597846 3 C py 196 -10.635374 7 Cl s
15 -10.538770 1 C px 72 7.988979 3 C s
Vector 79 Occ=0.000000D+00 E= 2.148765D-01
MO Center= -7.3D-01, 7.1D-01, -5.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 32.416443 6 C s 43 -29.342406 2 C s
15 25.813066 1 C px 130 24.686210 5 C s
225 -24.126132 8 C s 73 23.330408 3 C px
161 16.991465 6 C py 72 -15.867947 3 C s
16 15.385966 1 C py 44 14.116546 2 C px
Vector 80 Occ=0.000000D+00 E= 2.384665D-01
MO Center= 2.5D-01, 9.9D-01, -1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -56.903264 8 C s 72 55.893979 3 C s
159 45.099263 6 C s 43 -31.603863 2 C s
73 22.232736 3 C px 16 19.778686 1 C py
161 19.444211 6 C py 15 17.304841 1 C px
44 16.361490 2 C px 130 -15.031294 5 C s
Vector 81 Occ=0.000000D+00 E= 2.456707D-01
MO Center= -1.0D+00, -2.4D-02, -1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.605834 1 C s 43 21.234694 2 C s
196 -20.200676 7 Cl s 161 -19.560406 6 C py
72 -17.163085 3 C s 225 15.949461 8 C s
159 -11.762409 6 C s 15 -11.587318 1 C px
132 -10.347240 5 C py 73 -7.923585 3 C px
Vector 82 Occ=0.000000D+00 E= 2.517574D-01
MO Center= -2.3D-01, 6.9D-02, -1.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 53.033446 5 C s 14 -30.263157 1 C s
161 18.074551 6 C py 196 -15.263919 7 Cl s
16 14.197235 1 C py 102 13.724153 4 C px
45 -11.803223 2 C py 74 11.283408 3 C py
72 -10.539902 3 C s 131 -10.397110 5 C px
Vector 83 Occ=0.000000D+00 E= 2.569625D-01
MO Center= 3.3D-01, 5.1D-01, 1.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 42.695024 8 C s 159 -32.748307 6 C s
72 -22.904650 3 C s 73 -19.372718 3 C px
43 18.465343 2 C s 15 -17.774754 1 C px
44 -17.322392 2 C px 130 13.887663 5 C s
14 -12.968862 1 C s 226 -10.330408 8 C px
Vector 84 Occ=0.000000D+00 E= 2.601853D-01
MO Center= -9.1D-02, 7.1D-01, 8.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 47.215158 3 C s 14 -35.329711 1 C s
15 -16.665025 1 C px 44 -16.279806 2 C px
103 -14.998075 4 C py 131 -14.115037 5 C px
159 -13.730601 6 C s 43 12.604816 2 C s
45 11.549780 2 C py 160 11.014666 6 C px
Vector 85 Occ=0.000000D+00 E= 2.625088D-01
MO Center= 5.0D-01, 2.3D-01, -2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.131802 5 C s 14 -16.243751 1 C s
160 -6.925489 6 C px 102 6.870346 4 C px
161 6.664847 6 C py 225 5.885160 8 C s
15 5.373674 1 C px 44 -4.946179 2 C px
332 -4.751642 14 H s 302 4.666605 11 H s
Vector 86 Occ=0.000000D+00 E= 2.776873D-01
MO Center= 1.1D+00, 9.4D-01, 2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.475445 3 C s 130 -20.313539 5 C s
159 -17.518748 6 C s 15 -16.470059 1 C px
43 13.944724 2 C s 44 -12.147245 2 C px
73 -11.987154 3 C px 225 10.692988 8 C s
161 -8.676106 6 C py 14 -7.546851 1 C s
Vector 87 Occ=0.000000D+00 E= 2.851405D-01
MO Center= 2.3D+00, 1.7D-01, -7.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.370914 1 C s 72 -16.312500 3 C s
225 -15.274845 8 C s 159 14.851202 6 C s
15 13.815480 1 C px 44 13.605121 2 C px
43 -10.067137 2 C s 73 9.266021 3 C px
196 8.154482 7 Cl s 131 6.188015 5 C px
Vector 88 Occ=0.000000D+00 E= 2.907502D-01
MO Center= 9.7D-01, 1.4D+00, -1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 12.876400 1 C py 14 -10.658476 1 C s
130 10.668179 5 C s 45 -9.615978 2 C py
302 -7.818458 11 H s 74 7.483058 3 C py
312 7.275755 12 H s 43 -6.821495 2 C s
72 4.624992 3 C s 196 -4.560454 7 Cl s
Vector 89 Occ=0.000000D+00 E= 3.001112D-01
MO Center= 1.2D+00, 7.0D-01, 4.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 40.870904 3 C s 14 -31.473437 1 C s
44 -12.819470 2 C px 45 10.864421 2 C py
131 -10.287265 5 C px 160 9.120223 6 C px
130 -8.185524 5 C s 103 -7.635904 4 C py
161 6.870128 6 C py 102 -6.452006 4 C px
Vector 90 Occ=0.000000D+00 E= 3.047745D-01
MO Center= 1.8D+00, 8.6D-01, -4.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.338369 1 C s 72 -19.433936 3 C s
131 9.514712 5 C px 130 -9.201398 5 C s
16 -8.130197 1 C py 73 7.949184 3 C px
15 5.869864 1 C px 161 -5.698758 6 C py
302 5.552518 11 H s 101 -4.952532 4 C s
Vector 91 Occ=0.000000D+00 E= 3.122983D-01
MO Center= 2.1D+00, 1.3D-02, -3.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.904629 3 C s 130 -10.349475 5 C s
225 -9.937875 8 C s 73 8.202535 3 C px
159 7.258756 6 C s 43 -5.949061 2 C s
196 5.474402 7 Cl s 160 5.156205 6 C px
45 3.534231 2 C py 103 -3.548472 4 C py
Vector 92 Occ=0.000000D+00 E= 3.175407D-01
MO Center= 4.0D-01, 1.4D-01, -8.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.321476 1 C s 72 -20.754116 3 C s
44 15.524134 2 C px 103 14.777317 4 C py
225 -11.067847 8 C s 159 9.148272 6 C s
74 -7.751426 3 C py 196 7.750540 7 Cl s
322 7.661236 13 H s 73 7.348999 3 C px
Vector 93 Occ=0.000000D+00 E= 3.216525D-01
MO Center= -1.0D-01, 8.3D-01, -2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 33.416722 8 C s 159 -26.251779 6 C s
44 -24.836757 2 C px 43 21.844220 2 C s
14 -15.790866 1 C s 73 -14.658339 3 C px
160 -14.519040 6 C px 16 -14.413677 1 C py
15 -12.303386 1 C px 161 -10.297076 6 C py
Vector 94 Occ=0.000000D+00 E= 3.332354D-01
MO Center= 1.6D+00, 1.3D-01, -5.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 35.884055 5 C s 72 -29.582801 3 C s
102 19.219692 4 C px 45 -12.836761 2 C py
73 -12.310861 3 C px 225 9.462996 8 C s
74 8.580672 3 C py 312 7.724198 12 H s
16 7.131641 1 C py 322 -6.703246 13 H s
Vector 95 Occ=0.000000D+00 E= 3.457756D-01
MO Center= 5.8D-01, 7.4D-01, 2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.549378 3 C s 14 -16.470457 1 C s
15 -13.364353 1 C px 103 -10.629067 4 C py
283 -10.373857 10 O s 132 9.931878 5 C py
44 -9.643444 2 C px 225 8.863659 8 C s
221 8.587869 8 C s 302 -8.437481 11 H s
Vector 96 Occ=0.000000D+00 E= 3.589142D-01
MO Center= 1.4D+00, 8.0D-02, -3.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.526954 3 C s 102 -10.503986 4 C px
130 -9.941297 5 C s 283 -9.833502 10 O s
14 -8.906398 1 C s 44 -8.052921 2 C px
73 6.504613 3 C px 227 4.224995 8 C py
39 -3.825488 2 C s 228 3.634265 8 C pz
Vector 97 Occ=0.000000D+00 E= 3.762733D-01
MO Center= 7.1D-01, 2.6D-01, -1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.034439 3 C s 14 -18.237121 1 C s
15 -15.013709 1 C px 130 -12.598481 5 C s
44 -11.506530 2 C px 159 -10.560623 6 C s
43 10.090265 2 C s 73 -9.862471 3 C px
103 -9.610355 4 C py 131 -8.006276 5 C px
Vector 98 Occ=0.000000D+00 E= 3.986597D-01
MO Center= -2.2D-01, 8.7D-01, 3.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.681424 1 C s 73 10.460085 3 C px
130 -9.319364 5 C s 39 7.008958 2 C s
132 -6.502881 5 C py 283 -5.579025 10 O s
102 -5.327599 4 C px 74 -5.080448 3 C py
196 -4.410401 7 Cl s 68 4.189977 3 C s
Vector 99 Occ=0.000000D+00 E= 4.066966D-01
MO Center= -4.1D-01, -2.7D-01, -1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.129319 3 C s 225 -11.877439 8 C s
130 -8.195662 5 C s 159 6.821195 6 C s
221 5.620025 8 C s 254 -4.855240 9 O s
73 4.657760 3 C px 39 -4.282885 2 C s
43 -4.039180 2 C s 44 3.031804 2 C px
Vector 100 Occ=0.000000D+00 E= 4.105296D-01
MO Center= -1.4D-01, -3.8D-01, -1.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.366356 3 C s 130 -15.636608 5 C s
225 -10.808100 8 C s 159 6.750645 6 C s
102 -6.670399 4 C px 73 5.997008 3 C px
14 4.527358 1 C s 126 4.176627 5 C s
97 3.254287 4 C s 221 -3.179088 8 C s
Vector 101 Occ=0.000000D+00 E= 4.166004D-01
MO Center= -1.4D+00, -1.5D+00, -3.9D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.147961 5 C s 16 4.543269 1 C py
126 -4.261553 5 C s 74 3.657375 3 C py
45 -3.406381 2 C py 75 2.713354 3 C pz
43 -2.550233 2 C s 72 -2.538798 3 C s
227 -2.468862 8 C py 44 2.368842 2 C px
Vector 102 Occ=0.000000D+00 E= 4.274602D-01
MO Center= -6.9D-01, 2.4D-01, 5.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 14.058949 8 C s 14 13.066733 1 C s
72 -11.854390 3 C s 43 10.442453 2 C s
159 -9.655957 6 C s 161 -8.357428 6 C py
16 -6.799507 1 C py 130 -6.076454 5 C s
15 -5.557068 1 C px 160 -5.559974 6 C px
Vector 103 Occ=0.000000D+00 E= 4.392087D-01
MO Center= -4.6D-01, -3.1D-01, 2.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.213172 3 C s 103 -4.191954 4 C py
43 3.781723 2 C s 102 -3.726134 4 C px
10 3.693496 1 C s 196 -3.699675 7 Cl s
130 -3.670884 5 C s 126 3.218516 5 C s
15 -3.146335 1 C px 14 -2.855822 1 C s
Vector 104 Occ=0.000000D+00 E= 4.415627D-01
MO Center= -1.4D+00, -1.2D+00, 1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.736148 2 C s 159 -6.676986 6 C s
72 6.339083 3 C s 130 -6.127113 5 C s
225 5.346771 8 C s 73 -5.038703 3 C px
45 4.864424 2 C py 16 -4.443388 1 C py
15 -4.164524 1 C px 44 -4.099773 2 C px
Vector 105 Occ=0.000000D+00 E= 4.443081D-01
MO Center= -1.1D+00, -8.3D-01, 1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.343578 3 C s 159 10.606584 6 C s
225 -9.399028 8 C s 43 -8.728616 2 C s
73 8.195926 3 C px 14 -7.174710 1 C s
103 -6.534239 4 C py 161 5.693499 6 C py
16 4.977270 1 C py 15 4.895045 1 C px
Vector 106 Occ=0.000000D+00 E= 4.522478D-01
MO Center= -9.7D-01, -4.0D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.517555 3 C s 73 -8.831967 3 C px
14 -7.765601 1 C s 43 6.313690 2 C s
159 -5.197643 6 C s 39 -4.901812 2 C s
283 4.474788 10 O s 131 -4.035892 5 C px
221 -3.717093 8 C s 15 -3.692961 1 C px
Vector 107 Occ=0.000000D+00 E= 4.622323D-01
MO Center= -6.4D-01, -6.9D-01, 1.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.126937 5 C s 72 -15.762283 3 C s
97 9.885004 4 C s 14 -9.366713 1 C s
196 -9.400309 7 Cl s 132 -7.950793 5 C py
161 7.897479 6 C py 102 6.848313 4 C px
103 6.363421 4 C py 131 -5.619509 5 C px
Vector 108 Occ=0.000000D+00 E= 4.701555D-01
MO Center= -1.1D+00, 1.1D-01, -2.6D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.926794 3 C s 130 -12.535146 5 C s
14 -7.669369 1 C s 155 -6.996493 6 C s
225 -6.753609 8 C s 132 6.190736 5 C py
196 5.993789 7 Cl s 10 5.459084 1 C s
102 -4.918590 4 C px 103 -4.762063 4 C py
Vector 109 Occ=0.000000D+00 E= 4.823390D-01
MO Center= -6.8D-01, 2.2D-01, 7.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.307164 6 C s 225 -15.895901 8 C s
43 -13.207169 2 C s 161 9.751615 6 C py
130 9.506222 5 C s 15 8.855543 1 C px
16 7.653540 1 C py 44 7.236568 2 C px
221 -7.185790 8 C s 14 -6.964534 1 C s
Vector 110 Occ=0.000000D+00 E= 4.884536D-01
MO Center= -4.0D-01, -2.0D-01, -8.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.169226 3 C s 130 -19.084789 5 C s
102 -11.436969 4 C px 225 -9.411233 8 C s
73 8.951827 3 C px 97 7.954454 4 C s
221 -6.917236 8 C s 132 -5.997700 5 C py
196 -5.598344 7 Cl s 69 5.487494 3 C px
Vector 111 Occ=0.000000D+00 E= 4.956017D-01
MO Center= -3.1D-02, 4.1D-01, 3.2D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.685932 3 C s 225 -13.490411 8 C s
221 -12.938846 8 C s 130 -8.043555 5 C s
159 7.970221 6 C s 131 -7.495359 5 C px
132 -6.554796 5 C py 196 -5.693880 7 Cl s
39 5.229333 2 C s 155 5.007439 6 C s
Vector 112 Occ=0.000000D+00 E= 5.013252D-01
MO Center= -9.0D-01, 1.2D+00, 6.1D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.411422 3 C s 14 -5.786987 1 C s
131 -5.393833 5 C px 130 -5.195487 5 C s
225 -5.010563 8 C s 196 -4.339813 7 Cl s
126 3.738283 5 C s 132 -3.529130 5 C py
341 -2.412043 15 H s 45 2.293396 2 C py
Vector 113 Occ=0.000000D+00 E= 5.216669D-01
MO Center= -7.6D-01, -7.0D-01, 6.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.611061 3 C s 130 -21.572849 5 C s
196 -19.790402 7 Cl s 132 -15.610182 5 C py
126 12.008976 5 C s 131 -11.189908 5 C px
225 -10.835910 8 C s 43 7.594783 2 C s
102 -6.425729 4 C px 16 -6.341837 1 C py
Vector 114 Occ=0.000000D+00 E= 5.269399D-01
MO Center= -3.9D-01, 2.7D-02, 1.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -7.646245 7 Cl s 14 7.110867 1 C s
132 -5.797837 5 C py 72 -4.543531 3 C s
126 3.848812 5 C s 161 -3.752688 6 C py
43 3.599939 2 C s 68 3.489100 3 C s
16 -3.423777 1 C py 103 2.804000 4 C py
Vector 115 Occ=0.000000D+00 E= 5.355680D-01
MO Center= -8.5D-02, 8.3D-01, -1.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.529555 3 C s 225 -13.121002 8 C s
159 9.282075 6 C s 14 -9.137962 1 C s
161 6.305196 6 C py 43 -5.645082 2 C s
131 -4.730554 5 C px 16 4.147361 1 C py
221 -4.012369 8 C s 15 3.808154 1 C px
Vector 116 Occ=0.000000D+00 E= 5.484250D-01
MO Center= 8.7D-01, 1.4D+00, 6.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
341 7.248551 15 H s 225 6.270269 8 C s
44 -5.528290 2 C px 130 -5.358691 5 C s
39 4.746554 2 C s 159 -4.466329 6 C s
283 -4.455569 10 O s 126 -3.094977 5 C s
15 -2.992034 1 C px 102 -2.931184 4 C px
Vector 117 Occ=0.000000D+00 E= 5.625315D-01
MO Center= 7.2D-02, 5.0D-01, 1.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 11.724539 8 C s 43 11.287186 2 C s
68 11.129534 3 C s 159 -10.866592 6 C s
196 -10.069230 7 Cl s 72 -9.642827 3 C s
39 -9.459675 2 C s 14 8.855303 1 C s
132 -7.847854 5 C py 161 -7.840099 6 C py
Vector 118 Occ=0.000000D+00 E= 5.672205D-01
MO Center= 5.0D-01, 5.2D-01, -2.3D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.371888 3 C s 14 -15.862085 1 C s
130 -12.087088 5 C s 68 -10.890725 3 C s
10 10.532969 1 C s 155 -8.394651 6 C s
15 -7.975302 1 C px 44 -7.507896 2 C px
45 6.789897 2 C py 102 -6.326460 4 C px
Vector 119 Occ=0.000000D+00 E= 5.692923D-01
MO Center= 2.0D-01, 2.3D-02, -2.2D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 8.067207 8 C s 159 -5.309647 6 C s
16 -4.729673 1 C py 44 -3.951618 2 C px
45 3.571795 2 C py 72 -3.324726 3 C s
43 3.218193 2 C s 254 -3.067478 9 O s
97 2.981301 4 C s 226 -2.892748 8 C px
Vector 120 Occ=0.000000D+00 E= 5.838652D-01
MO Center= -9.9D-01, 9.2D-01, 1.9D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.236248 1 C s 130 6.095216 5 C s
72 -3.931523 3 C s 155 -3.584426 6 C s
16 3.292809 1 C py 221 3.050121 8 C s
301 -2.907999 11 H s 102 2.518985 4 C px
39 -2.230986 2 C s 311 2.184352 12 H s
Vector 121 Occ=0.000000D+00 E= 5.929901D-01
MO Center= 1.1D-01, 6.8D-01, 2.4D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.675686 1 C s 130 -11.680629 5 C s
196 11.515748 7 Cl s 221 10.342544 8 C s
155 7.528285 6 C s 44 7.453605 2 C px
39 7.372625 2 C s 10 -6.587362 1 C s
131 5.710250 5 C px 132 5.704832 5 C py
Vector 122 Occ=0.000000D+00 E= 6.028223D-01
MO Center= -1.0D+00, 1.3D+00, -4.9D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.716004 5 C s 14 -12.037258 1 C s
10 11.801096 1 C s 16 10.245074 1 C py
43 -8.762315 2 C s 159 8.221088 6 C s
161 7.421873 6 C py 155 -7.126865 6 C s
225 -6.807420 8 C s 45 -5.227686 2 C py
Vector 123 Occ=0.000000D+00 E= 6.086089D-01
MO Center= -1.0D+00, 7.8D-01, 3.0D-03, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.951320 3 C s 14 -8.814191 1 C s
39 -7.336645 2 C s 130 -7.261809 5 C s
225 -7.209891 8 C s 16 -5.827982 1 C py
131 -5.830180 5 C px 161 5.825774 6 C py
132 -5.279079 5 C py 180 -4.400540 7 Cl s
Vector 124 Occ=0.000000D+00 E= 6.169078D-01
MO Center= -1.5D-01, 2.7D-02, -4.0D-03, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.890030 3 C s 225 -16.584712 8 C s
130 -15.829747 5 C s 159 11.502259 6 C s
102 -10.246006 4 C px 155 -9.759599 6 C s
73 9.685127 3 C px 39 7.881159 2 C s
126 7.084410 5 C s 43 -5.701866 2 C s
Vector 125 Occ=0.000000D+00 E= 6.264893D-01
MO Center= -1.4D-02, 1.1D+00, -2.3D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.514763 5 C s 15 11.367274 1 C px
43 -10.463960 2 C s 159 9.934266 6 C s
161 8.804388 6 C py 14 -7.713715 1 C s
45 -7.048545 2 C py 225 -6.521319 8 C s
73 6.150996 3 C px 155 -4.597656 6 C s
Vector 126 Occ=0.000000D+00 E= 6.364731D-01
MO Center= -1.0D+00, -5.4D-01, 5.3D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 18.334049 7 Cl s 43 -11.350970 2 C s
132 10.961429 5 C py 180 -9.044432 7 Cl s
159 8.269227 6 C s 225 -7.754166 8 C s
15 6.682057 1 C px 221 6.248574 8 C s
73 6.169713 3 C px 161 6.058808 6 C py
Vector 127 Occ=0.000000D+00 E= 6.413238D-01
MO Center= -6.0D-01, 6.6D-02, 4.1D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.394221 1 C s 130 -19.362475 5 C s
225 -15.447808 8 C s 126 12.319828 5 C s
10 -11.063052 1 C s 73 10.107340 3 C px
159 10.055631 6 C s 44 9.654063 2 C px
74 -8.620113 3 C py 15 8.129618 1 C px
Vector 128 Occ=0.000000D+00 E= 6.437818D-01
MO Center= -4.7D-01, 6.7D-01, -1.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.266602 1 C s 130 -9.001662 5 C s
225 -8.553956 8 C s 10 -6.372955 1 C s
73 5.969726 3 C px 159 5.812503 6 C s
126 5.590480 5 C s 132 -5.602533 5 C py
196 -5.421037 7 Cl s 39 4.894949 2 C s
Vector 129 Occ=0.000000D+00 E= 6.493767D-01
MO Center= -7.8D-01, 3.7D-01, -4.2D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 35.096420 3 C s 130 -20.190148 5 C s
160 12.303062 6 C px 225 -10.312481 8 C s
131 -8.949747 5 C px 14 -8.796822 1 C s
45 8.330504 2 C py 15 -7.338515 1 C px
103 -5.720388 4 C py 331 5.364551 14 H s
Vector 130 Occ=0.000000D+00 E= 6.632476D-01
MO Center= 3.0D-04, 6.0D-02, -1.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.301723 1 C s 132 -11.130397 5 C py
103 10.407223 4 C py 73 9.405181 3 C px
72 -8.834659 3 C s 221 8.235041 8 C s
74 -7.678862 3 C py 130 -7.691352 5 C s
15 6.950076 1 C px 225 -6.650386 8 C s
Vector 131 Occ=0.000000D+00 E= 6.670014D-01
MO Center= -8.8D-01, 5.0D-02, 6.6D-03, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.373404 3 C s 14 -22.018566 1 C s
225 -17.554866 8 C s 159 13.925388 6 C s
155 -12.827970 6 C s 43 -12.517484 2 C s
160 11.735156 6 C px 161 11.112120 6 C py
103 -10.801291 4 C py 131 -9.170491 5 C px
Vector 132 Occ=0.000000D+00 E= 6.743989D-01
MO Center= 4.4D-02, 4.8D-01, 3.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.488535 5 C s 225 12.192885 8 C s
14 -10.628827 1 C s 73 -10.357729 3 C px
159 -8.892205 6 C s 74 7.889247 3 C py
45 -7.678756 2 C py 15 -7.535587 1 C px
16 6.703183 1 C py 155 6.579587 6 C s
Vector 133 Occ=0.000000D+00 E= 6.871829D-01
MO Center= -5.5D-02, 3.5D-01, 5.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 13.346845 7 Cl s 130 -11.584127 5 C s
221 -9.258165 8 C s 97 -7.847131 4 C s
45 7.679690 2 C py 39 7.359862 2 C s
225 -7.121363 8 C s 132 6.064609 5 C py
10 5.814061 1 C s 44 5.231199 2 C px
Vector 134 Occ=0.000000D+00 E= 6.952429D-01
MO Center= 3.9D-01, 1.7D-01, -2.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.669517 1 C s 130 -10.916552 5 C s
225 -9.513641 8 C s 44 8.235124 2 C px
221 -6.183315 8 C s 159 6.060921 6 C s
254 5.619719 9 O s 73 5.283251 3 C px
74 -5.299472 3 C py 103 5.304199 4 C py
Vector 135 Occ=0.000000D+00 E= 7.195182D-01
MO Center= -2.4D-01, 3.2D-01, -2.9D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.202136 3 C s 97 8.786680 4 C s
14 -7.933711 1 C s 196 -6.913951 7 Cl s
44 -6.360185 2 C px 225 5.704211 8 C s
15 -5.451891 1 C px 155 5.351566 6 C s
68 -4.731337 3 C s 221 4.745304 8 C s
Vector 136 Occ=0.000000D+00 E= 7.256400D-01
MO Center= 8.6D-01, 6.9D-01, -8.3D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.250853 3 C s 39 9.635381 2 C s
69 8.965842 3 C px 14 -7.970213 1 C s
222 7.619006 8 C px 221 -5.054526 8 C s
44 -4.847297 2 C px 41 -4.694039 2 C py
225 4.555722 8 C s 15 -4.333284 1 C px
Vector 137 Occ=0.000000D+00 E= 7.374259D-01
MO Center= -3.1D-01, 1.8D-01, 6.6D-03, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.437682 1 C s 97 -6.106013 4 C s
126 6.076046 5 C s 68 5.951403 3 C s
155 -5.063530 6 C s 39 -4.798969 2 C s
225 -4.163177 8 C s 16 -4.065008 1 C py
283 3.967136 10 O s 130 -3.888603 5 C s
Vector 138 Occ=0.000000D+00 E= 7.489712D-01
MO Center= -4.9D-01, 6.1D-01, 2.8D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.318432 5 C s 97 -11.381670 4 C s
16 -9.086979 1 C py 225 8.952996 8 C s
68 8.319395 3 C s 43 8.236245 2 C s
159 -7.418733 6 C s 10 6.816719 1 C s
155 -6.826774 6 C s 39 -6.596193 2 C s
Vector 139 Occ=0.000000D+00 E= 7.595298D-01
MO Center= -7.1D-01, 5.8D-02, -7.8D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.496482 5 C s 10 7.210191 1 C s
14 -6.650218 1 C s 39 -6.551774 2 C s
225 6.176002 8 C s 43 5.558677 2 C s
155 -5.461465 6 C s 73 -5.010466 3 C px
159 -4.663934 6 C s 44 -4.395337 2 C px
Vector 140 Occ=0.000000D+00 E= 7.919662D-01
MO Center= -1.1D+00, 2.6D-01, -1.6D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.282549 5 C s 159 10.712932 6 C s
43 -9.614899 2 C s 225 -9.490925 8 C s
157 -8.470420 6 C py 161 8.045402 6 C py
15 7.204665 1 C px 11 -7.048790 1 C px
16 6.219613 1 C py 126 -6.132107 5 C s
Vector 141 Occ=0.000000D+00 E= 8.014797D-01
MO Center= 7.9D-01, 8.5D-01, 1.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.761665 2 C s 70 -11.509792 3 C py
97 -11.189714 4 C s 14 8.868633 1 C s
72 -6.146625 3 C s 99 -5.577064 4 C py
10 -4.139665 1 C s 155 -4.155486 6 C s
223 4.051403 8 C py 130 -3.664131 5 C s
Vector 142 Occ=0.000000D+00 E= 8.113710D-01
MO Center= 4.6D-01, 6.6D-01, 1.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 7.356803 8 C s 68 -6.531119 3 C s
14 6.183147 1 C s 72 -4.430058 3 C s
69 -4.317595 3 C px 222 -3.665321 8 C px
127 -3.454724 5 C px 98 -3.333876 4 C px
70 -3.305172 3 C py 156 -3.281037 6 C px
Vector 143 Occ=0.000000D+00 E= 8.571837D-01
MO Center= -1.6D-01, 4.4D-01, 3.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.033026 3 C s 39 -7.705821 2 C s
70 7.142615 3 C py 98 4.592277 4 C px
127 4.279836 5 C px 41 4.186813 2 C py
40 -3.772262 2 C px 72 3.671802 3 C s
221 -3.466158 8 C s 283 3.427589 10 O s
Vector 144 Occ=0.000000D+00 E= 8.709740D-01
MO Center= 6.7D-01, 5.4D-01, -9.5D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.866292 3 C s 97 -9.507446 4 C s
225 -6.087613 8 C s 159 5.769208 6 C s
72 4.740627 3 C s 70 -4.411883 3 C py
99 -4.293531 4 C py 64 -3.272244 3 C s
73 3.217815 3 C px 44 3.050842 2 C px
Vector 145 Occ=0.000000D+00 E= 8.760578D-01
MO Center= 2.4D-01, 4.6D-01, 4.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.651977 4 C s 69 6.188149 3 C px
225 5.503240 8 C s 68 -4.843594 3 C s
159 -3.600625 6 C s 130 -3.331597 5 C s
39 3.305768 2 C s 102 -3.229494 4 C px
44 -3.023714 2 C px 221 -2.853885 8 C s
Vector 146 Occ=0.000000D+00 E= 8.821306D-01
MO Center= 4.8D-01, 7.5D-01, -7.6D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.744088 5 C s 98 6.923458 4 C px
70 6.577557 3 C py 40 -6.034057 2 C px
283 -5.805365 10 O s 73 5.620137 3 C px
14 5.460786 1 C s 39 -5.441025 2 C s
225 -4.835613 8 C s 159 4.586677 6 C s
Vector 147 Occ=0.000000D+00 E= 9.112323D-01
MO Center= -1.1D+00, -1.0D+00, 8.7D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 8.672554 5 C px 180 7.748063 7 Cl s
97 -7.036820 4 C s 155 4.451906 6 C s
72 4.185516 3 C s 99 3.687921 4 C py
98 3.363570 4 C px 179 -2.745095 7 Cl s
41 2.490770 2 C py 39 -2.371631 2 C s
Vector 148 Occ=0.000000D+00 E= 9.223356D-01
MO Center= -1.0D+00, -9.1D-01, 1.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.315224 4 C s 155 -8.791883 6 C s
180 7.896722 7 Cl s 128 6.947824 5 C py
127 -6.545713 5 C px 225 -6.118754 8 C s
39 -5.115754 2 C s 159 4.693479 6 C s
72 4.515211 3 C s 157 4.023739 6 C py
Vector 149 Occ=0.000000D+00 E= 9.490095D-01
MO Center= 2.1D-01, 7.4D-01, 4.5D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -7.506670 6 C s 10 6.928304 1 C s
14 6.347371 1 C s 156 -5.218405 6 C px
126 4.835140 5 C s 12 -4.390632 1 C py
72 -4.279591 3 C s 73 3.680709 3 C px
70 -3.645969 3 C py 11 3.049783 1 C px
Vector 150 Occ=0.000000D+00 E= 9.574744D-01
MO Center= 2.3D-01, 7.1D-01, 1.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 6.027449 8 C s 283 -4.294511 10 O s
39 -3.184929 2 C s 72 -2.761925 3 C s
254 -2.525514 9 O s 70 2.092905 3 C py
10 2.038962 1 C s 341 2.038159 15 H s
225 1.969222 8 C s 284 1.524694 10 O px
Vector 151 Occ=0.000000D+00 E= 9.886381D-01
MO Center= 2.4D-01, 7.5D-01, 7.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.548953 4 C s 283 5.617107 10 O s
39 -4.747910 2 C s 155 -3.961491 6 C s
70 3.817975 3 C py 221 -3.588016 8 C s
10 3.281261 1 C s 41 3.013710 2 C py
12 -2.859925 1 C py 127 -2.682395 5 C px
Vector 152 Occ=0.000000D+00 E= 9.960332D-01
MO Center= -3.9D-01, 3.6D-01, -9.0D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.183431 4 C s 130 -8.114364 5 C s
128 -6.659008 5 C py 126 -6.246125 5 C s
180 -5.822814 7 Cl s 72 5.736407 3 C s
127 -5.738985 5 C px 99 5.134961 4 C py
221 -4.201569 8 C s 98 -3.848214 4 C px
Vector 153 Occ=0.000000D+00 E= 1.004932D+00
MO Center= 6.2D-01, 8.1D-01, 2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -11.066401 2 C s 10 10.691602 1 C s
155 -9.191015 6 C s 68 5.181493 3 C s
97 5.086030 4 C s 12 -5.049662 1 C py
41 4.920176 2 C py 127 -4.785352 5 C px
130 -4.185663 5 C s 11 3.965020 1 C px
Vector 154 Occ=0.000000D+00 E= 1.018477D+00
MO Center= 1.1D+00, 1.0D+00, 6.4D-03, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.563865 5 C s 127 3.569959 5 C px
97 -3.147017 4 C s 130 2.705077 5 C s
225 -2.484088 8 C s 159 2.467562 6 C s
180 2.389159 7 Cl s 14 -2.306658 1 C s
254 -2.317846 9 O s 128 2.303542 5 C py
Vector 155 Occ=0.000000D+00 E= 1.036380D+00
MO Center= -6.6D-01, 7.6D-01, -9.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.625786 7 Cl s 132 4.071581 5 C py
126 -3.600210 5 C s 14 -3.214447 1 C s
39 -3.149077 2 C s 10 -3.020809 1 C s
68 -2.402091 3 C s 157 -2.330876 6 C py
97 -2.146284 4 C s 254 -1.975444 9 O s
Vector 156 Occ=0.000000D+00 E= 1.041364D+00
MO Center= 3.5D-01, 4.3D-01, 3.7D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 6.390929 8 C s 69 -5.486794 3 C px
68 -4.754657 3 C s 279 -3.638629 10 O s
155 3.433328 6 C s 73 -2.922912 3 C px
250 -2.751417 9 O s 70 -2.735494 3 C py
130 2.647191 5 C s 97 -2.631785 4 C s
Vector 157 Occ=0.000000D+00 E= 1.052671D+00
MO Center= 1.7D-01, 4.7D-01, -1.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 9.700822 8 C s 69 -8.334571 3 C px
97 -5.387581 4 C s 155 4.306101 6 C s
222 -3.526522 8 C px 159 -3.190860 6 C s
98 2.707321 4 C px 43 2.680873 2 C s
10 -2.549124 1 C s 73 -2.416848 3 C px
Vector 158 Occ=0.000000D+00 E= 1.063702D+00
MO Center= 2.6D-01, 1.0D+00, 7.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.824999 6 C s 225 -7.088346 8 C s
97 6.823704 4 C s 70 5.928552 3 C py
283 4.473647 10 O s 159 4.350797 6 C s
72 4.293763 3 C s 99 4.252885 4 C py
128 -4.249022 5 C py 279 -4.142389 10 O s
Vector 159 Occ=0.000000D+00 E= 1.083599D+00
MO Center= 1.6D+00, 8.0D-01, -9.9D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.864412 2 C s 72 12.606181 3 C s
10 -10.652643 1 C s 14 -7.685386 1 C s
68 -7.684881 3 C s 44 -7.335175 2 C px
69 6.495897 3 C px 130 -6.476722 5 C s
41 -6.256536 2 C py 155 5.844665 6 C s
Vector 160 Occ=0.000000D+00 E= 1.092279D+00
MO Center= 7.6D-01, 5.4D-01, 2.5D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.296078 6 C s 10 -7.238800 1 C s
279 6.882317 10 O s 39 6.664219 2 C s
156 5.142791 6 C px 126 -5.050685 5 C s
283 -4.714910 10 O s 221 4.459518 8 C s
225 4.024948 8 C s 128 -3.988841 5 C py
Vector 161 Occ=0.000000D+00 E= 1.106430D+00
MO Center= 1.4D+00, 1.2D+00, 2.4D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.256438 2 C s 72 -11.966714 3 C s
68 -10.515848 3 C s 155 6.838162 6 C s
41 -6.443203 2 C py 14 6.096530 1 C s
70 -5.549474 3 C py 10 -4.622995 1 C s
130 4.421247 5 C s 69 4.294346 3 C px
Vector 162 Occ=0.000000D+00 E= 1.113328D+00
MO Center= 7.7D-01, 6.0D-01, -8.3D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.243144 3 C s 155 14.999102 6 C s
130 -12.254949 5 C s 39 12.134244 2 C s
225 -11.187151 8 C s 126 -8.767091 5 C s
68 -7.838268 3 C s 10 -7.415564 1 C s
159 7.104384 6 C s 128 -6.439208 5 C py
Vector 163 Occ=0.000000D+00 E= 1.128492D+00
MO Center= 3.0D+00, 5.9D-01, -4.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.244554 3 C s 254 -6.241665 9 O s
97 -6.170674 4 C s 130 -5.702035 5 C s
283 4.880674 10 O s 225 -4.555089 8 C s
68 4.154473 3 C s 227 -4.080056 8 C py
126 3.108996 5 C s 228 -2.772116 8 C pz
Vector 164 Occ=0.000000D+00 E= 1.137837D+00
MO Center= 5.5D-01, 7.8D-01, -2.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.946284 1 C s 72 -7.367093 3 C s
155 -5.822691 6 C s 39 -5.414495 2 C s
225 4.626202 8 C s 40 4.264738 2 C px
68 4.215292 3 C s 157 -3.600118 6 C py
156 -3.515390 6 C px 130 3.462806 5 C s
Vector 165 Occ=0.000000D+00 E= 1.157429D+00
MO Center= -5.5D-01, 1.9D-01, 1.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 33.460092 4 C s 10 -28.494666 1 C s
126 -21.852215 5 C s 39 20.187800 2 C s
155 17.879249 6 C s 68 -17.201502 3 C s
14 11.509918 1 C s 69 10.931050 3 C px
98 -10.266026 4 C px 12 10.022444 1 C py
Vector 166 Occ=0.000000D+00 E= 1.161932D+00
MO Center= 1.7D-01, 4.3D-01, -8.2D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 26.313085 4 C s 39 26.069337 2 C s
155 26.092300 6 C s 68 -22.707835 3 C s
69 21.148790 3 C px 126 -20.815497 5 C s
10 -19.925021 1 C s 221 -15.302440 8 C s
99 13.337542 4 C py 41 -11.984219 2 C py
Vector 167 Occ=0.000000D+00 E= 1.173377D+00
MO Center= 8.4D-01, 5.4D-01, -7.9D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.006099 2 C s 126 -10.712461 5 C s
72 -8.057091 3 C s 130 6.641276 5 C s
70 -6.460501 3 C py 41 -5.982483 2 C py
98 -5.970087 4 C px 68 -4.504837 3 C s
69 4.258796 3 C px 35 -3.591647 2 C s
Vector 168 Occ=0.000000D+00 E= 1.183392D+00
MO Center= 3.7D-01, 2.1D-01, -5.1D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.120550 1 C s 68 6.518318 3 C s
97 -5.226615 4 C s 99 -4.974172 4 C py
39 -4.895159 2 C s 157 -4.641593 6 C py
72 4.438832 3 C s 155 -4.446388 6 C s
98 -4.093716 4 C px 14 -4.056593 1 C s
Vector 169 Occ=0.000000D+00 E= 1.193826D+00
MO Center= 6.6D-01, 3.7D-01, -5.9D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 24.458457 5 C s 97 -17.364928 4 C s
39 -15.869695 2 C s 72 15.466553 3 C s
68 15.018164 3 C s 10 11.351576 1 C s
155 -11.185802 6 C s 221 -8.836799 8 C s
128 7.040828 5 C py 14 -6.482131 1 C s
Vector 170 Occ=0.000000D+00 E= 1.205647D+00
MO Center= 9.0D-01, 7.3D-01, -3.5D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 26.661654 3 C s 155 -23.454198 6 C s
10 22.597140 1 C s 126 18.696806 5 C s
97 -14.324831 4 C s 39 -13.263087 2 C s
156 -10.580293 6 C px 221 -8.605797 8 C s
128 8.348551 5 C py 12 -7.504537 1 C py
Vector 171 Occ=0.000000D+00 E= 1.223015D+00
MO Center= 9.5D-01, 7.6D-01, -1.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 9.198412 8 C s 250 8.680155 9 O s
72 -8.070318 3 C s 159 -5.919163 6 C s
222 -4.961540 8 C px 14 4.893765 1 C s
161 -4.406132 6 C py 131 4.362698 5 C px
43 4.331011 2 C s 10 -3.895725 1 C s
Vector 172 Occ=0.000000D+00 E= 1.240401D+00
MO Center= 6.1D-01, 3.7D-01, -3.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.833425 3 C s 130 -9.034424 5 C s
221 -7.041347 8 C s 39 -6.815075 2 C s
126 5.922689 5 C s 131 -5.632066 5 C px
10 5.503488 1 C s 14 -5.323175 1 C s
11 4.954599 1 C px 225 -4.904155 8 C s
Vector 173 Occ=0.000000D+00 E= 1.252459D+00
MO Center= -1.5D-01, 6.4D-01, -6.6D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -8.603508 6 C s 39 8.509400 2 C s
14 -5.173630 1 C s 43 -4.524614 2 C s
11 -4.347915 1 C px 159 3.769120 6 C s
130 3.437702 5 C s 132 3.424423 5 C py
221 -3.376106 8 C s 157 -3.265208 6 C py
Vector 174 Occ=0.000000D+00 E= 1.287159D+00
MO Center= 7.2D-02, 1.0D+00, 5.1D-03, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.723102 6 C s 225 -10.775664 8 C s
43 -10.334289 2 C s 130 10.365284 5 C s
11 -9.006389 1 C px 126 -8.856444 5 C s
157 -8.709456 6 C py 15 8.027257 1 C px
161 7.605619 6 C py 40 -6.932153 2 C px
Vector 175 Occ=0.000000D+00 E= 1.287854D+00
MO Center= -1.2D+00, 8.2D-01, 8.2D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.402283 5 C s 225 -9.515430 8 C s
97 -8.534695 4 C s 10 -8.413879 1 C s
39 7.738167 2 C s 159 7.318887 6 C s
14 7.258784 1 C s 221 -5.836914 8 C s
155 -5.800755 6 C s 68 4.928833 3 C s
Vector 176 Occ=0.000000D+00 E= 1.302118D+00
MO Center= 2.0D-01, 8.8D-01, -1.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -17.500794 3 C s 68 17.022939 3 C s
97 -12.693221 4 C s 14 10.449703 1 C s
10 -5.830772 1 C s 130 5.557166 5 C s
99 -5.490743 4 C py 102 5.457361 4 C px
250 -4.946158 9 O s 44 4.227207 2 C px
Vector 177 Occ=0.000000D+00 E= 1.309736D+00
MO Center= -1.2D-01, 9.9D-01, -6.7D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 10.997404 8 C s 10 -9.024972 1 C s
68 -8.249357 3 C s 97 4.520036 4 C s
157 4.049449 6 C py 12 3.722532 1 C py
155 3.629795 6 C s 14 3.554392 1 C s
127 -2.611998 5 C px 217 -2.515100 8 C s
Vector 178 Occ=0.000000D+00 E= 1.321197D+00
MO Center= 6.6D-02, 1.1D+00, -5.4D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 14.240987 1 C s 72 11.133194 3 C s
14 -8.810184 1 C s 40 8.486995 2 C px
68 -6.345702 3 C s 39 -5.883309 2 C s
45 5.433011 2 C py 11 5.349890 1 C px
15 -4.329197 1 C px 159 -4.125588 6 C s
Vector 179 Occ=0.000000D+00 E= 1.330769D+00
MO Center= -1.5D-01, 5.7D-01, 5.6D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.137180 1 C s 68 -6.805634 3 C s
14 -5.896667 1 C s 221 5.248939 8 C s
157 -4.628671 6 C py 127 4.499969 5 C px
130 4.232956 5 C s 126 -4.097664 5 C s
70 -2.936992 3 C py 225 2.719686 8 C s
Vector 180 Occ=0.000000D+00 E= 1.336232D+00
MO Center= 1.2D-01, 3.6D-01, 1.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.388810 5 C s 68 -11.135122 3 C s
72 10.443759 3 C s 130 -7.156763 5 C s
155 -5.988776 6 C s 69 -5.766654 3 C px
98 4.678254 4 C px 97 -3.951697 4 C s
103 -3.627923 4 C py 225 -3.644817 8 C s
Vector 181 Occ=0.000000D+00 E= 1.340445D+00
MO Center= -9.2D-01, 2.9D-01, -2.1D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.618636 5 C s 39 6.811089 2 C s
97 -6.351487 4 C s 68 -5.895234 3 C s
132 5.776343 5 C py 196 5.465893 7 Cl s
69 5.034498 3 C px 155 -4.961205 6 C s
221 -4.106545 8 C s 127 3.909275 5 C px
Vector 182 Occ=0.000000D+00 E= 1.353266D+00
MO Center= -5.6D-01, 7.0D-02, 1.6D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.438466 5 C s 72 12.253869 3 C s
68 -11.392581 3 C s 130 -7.643885 5 C s
225 -7.513182 8 C s 39 7.035278 2 C s
132 -6.502599 5 C py 196 -6.443014 7 Cl s
97 5.958929 4 C s 73 4.923632 3 C px
Vector 183 Occ=0.000000D+00 E= 1.374339D+00
MO Center= -2.6D-01, 2.8D-01, 1.9D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 14.280846 3 C s 97 -11.042130 4 C s
225 8.326316 8 C s 14 -7.527000 1 C s
39 -7.151137 2 C s 159 -6.688204 6 C s
126 6.146334 5 C s 44 -5.241629 2 C px
127 5.046903 5 C px 43 5.002988 2 C s
Vector 184 Occ=0.000000D+00 E= 1.380037D+00
MO Center= -2.9D-02, 2.5D-01, -7.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.010704 4 C s 155 -9.656434 6 C s
39 -9.033151 2 C s 221 -7.070394 8 C s
10 6.030324 1 C s 250 5.788070 9 O s
127 -5.557349 5 C px 223 3.529499 8 C py
11 3.458370 1 C px 279 -3.264620 10 O s
Vector 185 Occ=0.000000D+00 E= 1.394067D+00
MO Center= -5.2D-01, 1.1D+00, -6.3D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 13.223059 4 C s 39 -11.988235 2 C s
155 -9.927000 6 C s 10 8.626361 1 C s
250 -5.384793 9 O s 11 5.133488 1 C px
127 -4.736474 5 C px 16 -4.276643 1 C py
301 3.770991 11 H s 15 3.537036 1 C px
Vector 186 Occ=0.000000D+00 E= 1.414286D+00
MO Center= 9.5D-01, 1.1D+00, 2.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.407078 5 C s 14 -6.352991 1 C s
221 5.919054 8 C s 159 5.859886 6 C s
40 -5.799624 2 C px 10 -5.635655 1 C s
161 5.308329 6 C py 225 -5.251222 8 C s
97 5.162562 4 C s 11 -4.894557 1 C px
Vector 187 Occ=0.000000D+00 E= 1.427550D+00
MO Center= -2.9D-01, 6.5D-01, 2.9D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 21.027778 2 C s 97 14.463188 4 C s
72 14.378441 3 C s 10 -14.183499 1 C s
126 -13.936507 5 C s 68 -13.382772 3 C s
130 -10.788632 5 C s 160 6.290173 6 C px
35 -5.437428 2 C s 225 -5.088518 8 C s
Vector 188 Occ=0.000000D+00 E= 1.430347D+00
MO Center= -4.9D-01, 1.2D+00, -6.5D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 23.882955 6 C s 126 -18.526372 5 C s
10 -15.901138 1 C s 97 14.136759 4 C s
68 -13.929983 3 C s 130 10.421194 5 C s
72 -8.857425 3 C s 225 7.518183 8 C s
12 6.883098 1 C py 41 -6.363751 2 C py
Vector 189 Occ=0.000000D+00 E= 1.454119D+00
MO Center= 3.1D-01, 3.9D-01, -6.5D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 19.038783 3 C py 40 -11.562628 2 C px
97 11.312224 4 C s 99 10.728339 4 C py
157 -10.472253 6 C py 126 -9.719673 5 C s
98 9.317017 4 C px 39 -8.955738 2 C s
127 8.764484 5 C px 128 -7.510514 5 C py
Vector 190 Occ=0.000000D+00 E= 1.472394D+00
MO Center= 2.8D-01, 4.9D-01, -1.9D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.986834 3 C s 155 -10.318688 6 C s
225 -9.478090 8 C s 130 -7.947782 5 C s
68 -6.671864 3 C s 39 5.932591 2 C s
159 5.455340 6 C s 70 -4.949113 3 C py
73 4.350382 3 C px 160 4.368357 6 C px
Vector 191 Occ=0.000000D+00 E= 1.507542D+00
MO Center= -3.1D-01, 4.1D-01, -2.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 13.708234 6 C s 97 12.541245 4 C s
39 11.841232 2 C s 10 -11.757844 1 C s
126 -11.454126 5 C s 68 -9.336968 3 C s
127 -3.985804 5 C px 98 -3.888626 4 C px
225 3.815588 8 C s 72 -3.788990 3 C s
Vector 192 Occ=0.000000D+00 E= 1.512724D+00
MO Center= 2.8D-01, 4.4D-01, 1.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.964492 3 C s 97 -15.886130 4 C s
126 12.748870 5 C s 39 -11.897109 2 C s
10 8.848435 1 C s 155 -8.420591 6 C s
14 7.966726 1 C s 132 -4.567293 5 C py
222 4.497850 8 C px 11 4.301181 1 C px
Vector 193 Occ=0.000000D+00 E= 1.526885D+00
MO Center= -1.0D+00, 1.2D+00, -4.9D-03, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.475369 1 C s 72 -12.140888 3 C s
10 -11.920278 1 C s 130 -10.595030 5 C s
97 -9.998059 4 C s 16 -8.251225 1 C py
74 -7.096622 3 C py 103 7.099493 4 C py
39 6.575284 2 C s 131 6.194209 5 C px
Vector 194 Occ=0.000000D+00 E= 1.560587D+00
MO Center= 1.4D+00, 3.6D-01, -2.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.971901 3 C s 39 -14.849968 2 C s
97 -11.711661 4 C s 10 10.659435 1 C s
126 10.597012 5 C s 221 -8.989066 8 C s
155 -7.529774 6 C s 14 -6.102326 1 C s
69 -5.696604 3 C px 99 -4.948837 4 C py
Vector 195 Occ=0.000000D+00 E= 1.595818D+00
MO Center= 1.3D+00, 1.0D+00, 7.9D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 7.357581 8 C s 283 -4.915189 10 O s
68 -4.577081 3 C s 69 4.286148 3 C px
222 3.442573 8 C px 235 -3.446565 8 C dxx
41 -3.382386 2 C py 217 -3.199494 8 C s
130 2.993723 5 C s 254 -2.962126 9 O s
Vector 196 Occ=0.000000D+00 E= 1.651809D+00
MO Center= 9.9D-01, 6.4D-01, -1.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.142471 3 C s 72 -5.506872 3 C s
97 -4.564866 4 C s 225 4.164485 8 C s
39 -3.757922 2 C s 10 3.590210 1 C s
99 -3.218766 4 C py 70 -3.191093 3 C py
159 -3.074181 6 C s 43 2.637377 2 C s
Vector 197 Occ=0.000000D+00 E= 1.657865D+00
MO Center= -2.7D-01, 7.2D-01, -3.4D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.363197 3 C s 130 -10.959793 5 C s
225 -5.469739 8 C s 160 5.440009 6 C px
45 5.175158 2 C py 68 4.406564 3 C s
131 -3.567570 5 C px 41 3.486623 2 C py
102 -3.420834 4 C px 311 -3.346256 12 H s
Vector 198 Occ=0.000000D+00 E= 1.674564D+00
MO Center= 6.7D-01, 6.2D-01, -2.2D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.804572 2 C s 130 -6.154641 5 C s
14 5.225466 1 C s 98 -4.642649 4 C px
70 -4.477715 3 C py 68 -4.389247 3 C s
69 4.390393 3 C px 10 -4.297506 1 C s
126 -3.852933 5 C s 155 3.715361 6 C s
Vector 199 Occ=0.000000D+00 E= 1.697768D+00
MO Center= -3.3D-01, 2.1D-01, -6.5D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.175375 3 C s 14 -7.575322 1 C s
155 -5.616012 6 C s 103 -4.132134 4 C py
99 -4.087288 4 C py 131 -3.459362 5 C px
321 -3.419499 13 H s 160 3.165337 6 C px
161 3.168648 6 C py 225 -3.077702 8 C s
Vector 200 Occ=0.000000D+00 E= 1.756121D+00
MO Center= 2.0D+00, 9.9D-01, 2.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.340190 3 C s 97 -5.066031 4 C s
155 -3.253712 6 C s 70 -3.208772 3 C py
10 3.098870 1 C s 126 3.044915 5 C s
99 -2.800068 4 C py 40 2.560229 2 C px
39 -2.413108 2 C s 250 -2.132343 9 O s
Vector 201 Occ=0.000000D+00 E= 1.791302D+00
MO Center= -1.8D+00, -1.7D+00, 1.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -14.792108 7 Cl s 180 14.710905 7 Cl s
155 8.551375 6 C s 97 8.310980 4 C s
126 -7.518892 5 C s 132 -7.390116 5 C py
43 6.598884 2 C s 225 5.508088 8 C s
10 -5.172049 1 C s 209 -4.859358 7 Cl dyy
Vector 202 Occ=0.000000D+00 E= 1.812179D+00
MO Center= -3.1D-01, -2.5D-01, -4.2D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.218214 3 C s 196 -4.093410 7 Cl s
180 3.367322 7 Cl s 97 3.154218 4 C s
141 3.144208 5 C dxy 170 -3.115540 6 C dxy
112 2.653084 4 C dxy 221 -2.568397 8 C s
14 -2.519497 1 C s 132 -2.442703 5 C py
Vector 203 Occ=0.000000D+00 E= 1.840339D+00
MO Center= 2.1D+00, 4.2D-01, -3.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 3.036582 8 C s 235 -2.866846 8 C dxx
14 -2.626461 1 C s 250 2.593442 9 O s
127 -2.513623 5 C px 98 -2.299201 4 C px
217 -2.240515 8 C s 239 -2.063303 8 C dyz
97 2.052001 4 C s 159 -1.934002 6 C s
Vector 204 Occ=0.000000D+00 E= 1.921580D+00
MO Center= -3.6D-01, 3.6D-01, -1.3D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.666107 3 C py 97 4.964393 4 C s
155 -4.549414 6 C s 14 -3.901738 1 C s
10 3.850263 1 C s 12 -3.608379 1 C py
157 -3.137916 6 C py 83 2.980107 3 C dxy
99 2.856507 4 C py 72 2.829538 3 C s
Vector 205 Occ=0.000000D+00 E= 1.959959D+00
MO Center= -1.4D-01, 2.8D-01, 3.5D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.367022 2 C s 130 -4.207232 5 C s
114 3.555939 4 C dyy 320 -3.316878 13 H s
196 3.077458 7 Cl s 69 3.056370 3 C px
169 3.049115 6 C dxx 27 -2.956153 1 C dyy
330 -2.929483 14 H s 151 2.809271 6 C s
Vector 206 Occ=0.000000D+00 E= 1.976840D+00
MO Center= -1.2D+00, 1.1D+00, -2.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.132303 1 C s 39 -8.136372 2 C s
155 -4.945692 6 C s 54 4.780484 2 C dxy
25 4.733956 1 C dxy 40 3.626236 2 C px
170 3.363151 6 C dxy 69 -3.263133 3 C px
112 2.913002 4 C dxy 68 2.859257 3 C s
Vector 207 Occ=0.000000D+00 E= 1.982385D+00
MO Center= 1.1D-01, 5.5D-01, -5.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -5.309468 7 Cl s 180 5.272577 7 Cl s
43 3.927383 2 C s 97 -3.828755 4 C s
126 3.762689 5 C s 85 -2.968748 3 C dyy
132 -2.967045 5 C py 53 2.951012 2 C dxx
155 -2.652949 6 C s 172 -2.645254 6 C dyy
Vector 208 Occ=0.000000D+00 E= 2.003699D+00
MO Center= -3.3D-01, -1.8D-01, 1.4D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.008107 3 C s 320 5.887944 13 H s
169 -5.726302 6 C dxx 196 -5.604660 7 Cl s
330 5.222985 14 H s 72 5.108459 3 C s
112 4.819125 4 C dxy 111 -4.640968 4 C dxx
93 -4.393329 4 C s 97 -4.214228 4 C s
Vector 209 Occ=0.000000D+00 E= 2.039813D+00
MO Center= 1.8D+00, 4.6D-01, -1.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 2.946847 8 C s 159 -2.563451 6 C s
43 2.337796 2 C s 196 -2.322244 7 Cl s
126 2.170377 5 C s 10 2.126031 1 C s
39 -2.132758 2 C s 237 -2.120097 8 C dxz
180 2.108850 7 Cl s 72 -1.942930 3 C s
Vector 210 Occ=0.000000D+00 E= 2.101915D+00
MO Center= -6.0D-01, 1.4D-01, 6.2D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.648853 5 C s 155 -7.796832 6 C s
10 7.509231 1 C s 97 -6.582569 4 C s
141 -6.295365 5 C dxy 39 -5.907324 2 C s
330 -5.362789 14 H s 156 -5.312234 6 C px
35 -5.149969 2 C s 69 -5.101683 3 C px
Vector 211 Occ=0.000000D+00 E= 2.167305D+00
MO Center= 8.6D-01, 6.4D-01, -2.4D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 6.987631 2 C dxy 112 -7.012882 4 C dxy
25 6.141430 1 C dxy 310 -5.745007 12 H s
68 5.609112 3 C s 39 -5.538579 2 C s
72 -5.310914 3 C s 10 5.153418 1 C s
225 5.154755 8 C s 82 -4.846492 3 C dxx
Vector 212 Occ=0.000000D+00 E= 2.214643D+00
MO Center= 1.4D+00, 5.1D-01, -1.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.194945 3 C s 85 -4.757121 3 C dyy
69 4.662320 3 C px 112 4.474769 4 C dxy
97 4.178905 4 C s 221 -3.962300 8 C s
39 3.690978 2 C s 6 -3.413076 1 C s
53 3.224504 2 C dxx 320 2.898976 13 H s
Vector 213 Occ=0.000000D+00 E= 2.230861D+00
MO Center= 5.3D-01, 8.0D-01, 6.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 8.364552 11 H s 25 7.436234 1 C dxy
10 6.762589 1 C s 27 -6.696909 1 C dyy
6 -6.234567 1 C s 169 6.247572 6 C dxx
330 -5.795570 14 H s 310 -5.365118 12 H s
54 4.877337 2 C dxy 39 -4.633063 2 C s
Vector 214 Occ=0.000000D+00 E= 2.260198D+00
MO Center= -1.7D+00, -2.0D+00, 1.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 2.364861 11 H s 25 2.280741 1 C dxy
10 2.069384 1 C s 192 2.021990 7 Cl pz
189 -1.847282 7 Cl pz 169 1.733371 6 C dxx
27 -1.705016 1 C dyy 330 -1.685382 14 H s
6 -1.467052 1 C s 310 -1.469270 12 H s
Vector 215 Occ=0.000000D+00 E= 2.265264D+00
MO Center= 1.5D+00, 1.1D+00, 4.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 6.367735 15 H s 25 5.821716 1 C dxy
300 5.795772 11 H s 68 -4.619545 3 C s
10 4.415535 1 C s 169 4.204235 6 C dxx
330 -4.147842 14 H s 27 -3.964652 1 C dyy
14 -3.917117 1 C s 54 3.842894 2 C dxy
Vector 216 Occ=0.000000D+00 E= 2.327195D+00
MO Center= 1.6D+00, 5.5D-01, 2.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 9.458130 10 O s 340 -4.405903 15 H s
280 -4.287095 10 O px 83 2.973608 3 C dxy
236 2.684240 8 C dxy 217 -2.487012 8 C s
68 2.324167 3 C s 69 2.311430 3 C px
238 -2.318512 8 C dyy 114 -2.260825 4 C dyy
Vector 217 Occ=0.000000D+00 E= 2.350501D+00
MO Center= -1.7D+00, -2.1D+00, 1.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 2.212737 10 O s 202 -1.628136 7 Cl dxz
130 1.223689 5 C s 208 1.079988 7 Cl dxz
10 1.064771 1 C s 340 -1.053645 15 H s
280 -1.042490 10 O px 236 1.033411 8 C dxy
225 0.990754 8 C s 83 0.979556 3 C dxy
Vector 218 Occ=0.000000D+00 E= 2.378772D+00
MO Center= 1.4D+00, 9.0D-01, 1.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.348095 2 C s 279 7.757419 10 O s
310 7.479922 12 H s 10 -6.993676 1 C s
56 -6.831797 2 C dyy 25 -6.628063 1 C dxy
300 -6.304177 11 H s 54 -5.865574 2 C dxy
35 -4.768307 2 C s 82 4.353873 3 C dxx
Vector 219 Occ=0.000000D+00 E= 2.405115D+00
MO Center= -1.4D+00, -1.8D+00, 1.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -4.351197 3 C s 300 4.160351 11 H s
25 4.064109 1 C dxy 39 -3.534984 2 C s
169 3.321781 6 C dxx 330 -3.201109 14 H s
27 -3.049640 1 C dyy 310 -3.016043 12 H s
130 2.872598 5 C s 126 2.822714 5 C s
Vector 220 Occ=0.000000D+00 E= 2.419005D+00
MO Center= -1.9D+00, -2.0D+00, 1.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.343555 5 C s 126 3.297381 5 C s
98 3.176465 4 C px 70 2.613024 3 C py
161 2.215676 6 C py 225 -2.068491 8 C s
279 -1.875441 10 O s 25 -1.828755 1 C dxy
68 -1.816052 3 C s 300 -1.818644 11 H s
Vector 221 Occ=0.000000D+00 E= 2.480341D+00
MO Center= -2.0D+00, -2.3D+00, 1.6D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 1.720639 7 Cl dyz 210 -1.520560 7 Cl dyz
202 0.815106 7 Cl dxz 208 -0.720784 7 Cl dxz
225 0.666802 8 C s 144 -0.604147 5 C dyz
72 -0.535432 3 C s 221 0.535498 8 C s
129 0.483110 5 C pz 130 0.443522 5 C s
Vector 222 Occ=0.000000D+00 E= 2.558938D+00
MO Center= 2.5D+00, -3.8D-02, -6.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 11.236717 9 O s 217 -4.471980 8 C s
252 3.418236 9 O py 223 3.399269 8 C py
251 -3.268380 9 O px 39 3.003001 2 C s
225 2.934315 8 C s 222 -2.911123 8 C px
68 -2.801211 3 C s 283 -2.781874 10 O s
Vector 223 Occ=0.000000D+00 E= 2.570143D+00
MO Center= 2.3D+00, 7.5D-01, 2.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.542399 3 C s 14 -2.452823 1 C s
44 -2.377647 2 C px 340 -2.307643 15 H s
221 -2.222259 8 C s 235 -2.230486 8 C dxx
130 -2.084316 5 C s 159 -1.959588 6 C s
279 1.702157 10 O s 239 1.645723 8 C dyz
Vector 224 Occ=0.000000D+00 E= 2.616921D+00
MO Center= -7.5D-01, 2.2D-01, -1.4D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.529422 4 C s 126 -2.564034 5 C s
250 2.342044 9 O s 68 -2.195920 3 C s
72 -1.363494 3 C s 10 -1.305863 1 C s
39 1.269743 2 C s 127 -1.176665 5 C px
283 -1.068181 10 O s 196 1.004611 7 Cl s
Vector 225 Occ=0.000000D+00 E= 2.621544D+00
MO Center= -1.6D+00, -1.8D+00, 1.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.105363 5 C s 155 -6.516173 6 C s
97 -5.975789 4 C s 10 5.850760 1 C s
68 4.701197 3 C s 39 -4.423765 2 C s
180 -4.396764 7 Cl s 169 3.868854 6 C dxx
330 -3.610270 14 H s 112 -2.921120 4 C dxy
Vector 226 Occ=0.000000D+00 E= 2.633561D+00
MO Center= -1.4D+00, -1.7D+00, 1.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.165668 4 C s 155 -6.884006 6 C s
127 -5.285647 5 C px 10 3.865043 1 C s
39 -3.083099 2 C s 98 -2.255109 4 C px
70 2.143676 3 C py 128 2.109403 5 C py
25 1.912509 1 C dxy 157 1.772587 6 C py
Vector 227 Occ=0.000000D+00 E= 2.704236D+00
MO Center= 1.9D+00, 1.2D+00, 3.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -2.957163 4 C s 72 2.883961 3 C s
279 2.709938 10 O s 221 2.352239 8 C s
225 -1.703325 8 C s 235 -1.702801 8 C dxx
283 -1.673106 10 O s 222 1.575395 8 C px
127 1.556385 5 C px 159 1.561411 6 C s
Vector 228 Occ=0.000000D+00 E= 2.771347D+00
MO Center= -1.3D+00, 5.2D-01, 6.4D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.233723 1 C pz 125 -1.166949 5 C pz
5 -0.913795 1 C pz 121 0.846432 5 C pz
173 -0.737905 6 C dyz 221 0.650037 8 C s
39 -0.583589 2 C s 133 -0.561962 5 C pz
126 0.514106 5 C s 129 0.492016 5 C pz
Vector 229 Occ=0.000000D+00 E= 2.791119D+00
MO Center= -1.3D+00, 4.6D-01, 1.5D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 1.406934 6 C pz 150 -1.021238 6 C pz
38 -0.752373 2 C pz 96 -0.700502 4 C pz
10 0.681751 1 C s 39 -0.663322 2 C s
283 0.663574 10 O s 73 -0.639741 3 C px
159 -0.616630 6 C s 155 -0.588870 6 C s
Vector 230 Occ=0.000000D+00 E= 2.815317D+00
MO Center= -1.5D+00, 6.7D-01, 1.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 5.530679 11 H s 69 3.446377 3 C px
14 3.027295 1 C s 27 -2.816407 1 C dyy
25 2.687644 1 C dxy 141 -2.672549 5 C dxy
159 2.563970 6 C s 112 -2.499617 4 C dxy
6 -2.479734 1 C s 143 -2.423170 5 C dyy
Vector 231 Occ=0.000000D+00 E= 2.861980D+00
MO Center= 2.5D-01, 4.7D-01, 1.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 2.185462 12 H s 236 -1.341137 8 C dxy
56 -1.310914 2 C dyy 16 1.268451 1 C py
83 -1.262388 3 C dxy 35 -1.203705 2 C s
237 -1.177101 8 C dxz 159 1.164054 6 C s
180 -1.121265 7 Cl s 130 1.040193 5 C s
Vector 232 Occ=0.000000D+00 E= 2.878957D+00
MO Center= 3.3D-02, 4.2D-01, -2.1D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 1.898046 7 Cl s 310 -1.900040 12 H s
127 1.824205 5 C px 330 -1.672591 14 H s
97 -1.505911 4 C s 169 1.499880 6 C dxx
141 -1.462716 5 C dxy 191 1.310422 7 Cl py
41 1.225915 2 C py 320 1.202788 13 H s
Vector 233 Occ=0.000000D+00 E= 2.905446D+00
MO Center= -4.2D-01, 2.3D-01, -1.8D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 2.318968 5 C dxy 310 2.068097 12 H s
180 -2.010466 7 Cl s 191 -1.831930 7 Cl py
143 1.742140 5 C dyy 169 -1.542496 6 C dxx
41 -1.424759 2 C py 128 -1.375290 5 C py
225 1.355128 8 C s 83 1.334616 3 C dxy
Vector 234 Occ=0.000000D+00 E= 2.924088D+00
MO Center= 1.2D+00, 5.1D-01, -9.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.540985 1 C s 130 -4.117042 5 C s
74 -2.222528 3 C py 70 2.098816 3 C py
40 -1.913902 2 C px 16 -1.891775 1 C py
132 -1.636252 5 C py 103 1.587099 4 C py
161 -1.573410 6 C py 141 1.489138 5 C dxy
Vector 235 Occ=0.000000D+00 E= 2.985905D+00
MO Center= -1.2D+00, 8.6D-01, -1.5D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 5.534443 14 H s 155 5.477058 6 C s
156 4.782702 6 C px 39 -4.324268 2 C s
41 3.698507 2 C py 310 -3.230149 12 H s
69 -3.157186 3 C px 68 3.045072 3 C s
169 -3.041099 6 C dxx 151 -2.865085 6 C s
Vector 236 Occ=0.000000D+00 E= 3.012427D+00
MO Center= -4.9D-01, -2.7D-01, 4.6D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.835261 4 C s 99 4.411388 4 C py
320 3.923160 13 H s 126 -3.091288 5 C s
98 -3.039842 4 C px 10 2.965988 1 C s
93 -2.630339 4 C s 128 -2.468147 5 C py
39 -2.335924 2 C s 68 -2.261627 3 C s
Vector 237 Occ=0.000000D+00 E= 3.021136D+00
MO Center= -1.6D-01, 3.3D-01, -3.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.362364 4 C s 10 3.642861 1 C s
320 3.117744 13 H s 99 2.523191 4 C py
130 -2.466761 5 C s 39 -2.431112 2 C s
225 -2.339478 8 C s 73 2.242696 3 C px
300 2.216322 11 H s 310 -2.188754 12 H s
Vector 238 Occ=0.000000D+00 E= 3.056152D+00
MO Center= -2.7D-01, 5.3D-01, 2.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -2.451108 10 O s 225 2.381345 8 C s
221 1.676664 8 C s 130 1.631501 5 C s
279 1.592496 10 O s 10 1.575029 1 C s
72 -1.505602 3 C s 97 1.412149 4 C s
68 -1.359730 3 C s 320 1.158461 13 H s
Vector 239 Occ=0.000000D+00 E= 3.099256D+00
MO Center= -3.3D-01, 6.4D-01, 8.8D-04, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -2.204204 5 C s 39 2.022445 2 C s
155 1.704537 6 C s 320 1.596463 13 H s
10 -1.524107 1 C s 112 1.361493 4 C dxy
128 -1.251914 5 C py 141 1.238266 5 C dxy
114 -1.218888 4 C dyy 82 1.192763 3 C dxx
Vector 240 Occ=0.000000D+00 E= 3.128539D+00
MO Center= -6.1D-01, 5.7D-01, -2.8D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.450700 5 C s 39 -1.175420 2 C s
320 -1.156535 13 H s 67 -0.995304 3 C pz
141 -0.895162 5 C dxy 125 -0.852993 5 C pz
112 -0.846010 4 C dxy 154 0.808626 6 C pz
28 0.782864 1 C dyz 128 0.777709 5 C py
Vector 241 Occ=0.000000D+00 E= 3.149069D+00
MO Center= 2.0D+00, 5.7D-01, -1.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 -6.564881 10 O s 250 5.971137 9 O s
283 3.678108 10 O s 254 -2.120934 9 O s
225 -1.913027 8 C s 269 -1.858652 9 O dzz
298 1.842363 10 O dzz 267 -1.832578 9 O dyy
293 1.796286 10 O dxx 39 1.755968 2 C s
Vector 242 Occ=0.000000D+00 E= 3.172236D+00
MO Center= 5.8D-01, 2.2D-01, -2.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 6.127981 9 O s 97 -4.063974 4 C s
225 3.814505 8 C s 126 3.701670 5 C s
159 -2.965876 6 C s 68 2.770348 3 C s
69 -2.692504 3 C px 43 2.481723 2 C s
39 -2.169479 2 C s 141 -1.998174 5 C dxy
Vector 243 Occ=0.000000D+00 E= 3.194785D+00
MO Center= -2.2D-01, 3.4D-01, -9.5D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.021609 5 C s 97 -4.693430 4 C s
250 -3.818535 9 O s 225 -3.109443 8 C s
69 -2.898948 3 C px 68 2.795617 3 C s
99 -2.575082 4 C py 300 -2.513955 11 H s
10 2.493694 1 C s 127 2.012841 5 C px
Vector 244 Occ=0.000000D+00 E= 3.198385D+00
MO Center= 1.2D+00, 6.2D-01, 1.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 3.374168 10 O s 221 2.672023 8 C s
283 -2.355784 10 O s 97 2.086514 4 C s
72 -1.748273 3 C s 127 -1.684911 5 C px
225 1.640246 8 C s 300 -1.609957 11 H s
330 1.463501 14 H s 56 -1.431685 2 C dyy
Vector 245 Occ=0.000000D+00 E= 3.219135D+00
MO Center= -6.0D-01, 4.2D-01, -6.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.565533 6 C s 97 5.842934 4 C s
10 -5.681303 1 C s 39 5.537709 2 C s
68 -3.223375 3 C s 69 3.090080 3 C px
41 -2.526468 2 C py 12 2.393445 1 C py
130 -2.137040 5 C s 99 2.101717 4 C py
Vector 246 Occ=0.000000D+00 E= 3.247326D+00
MO Center= 3.2D-01, 6.5D-01, -6.7D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.545728 4 C s 10 -2.640911 1 C s
68 -1.685803 3 C s 310 1.660100 12 H s
41 -1.619784 2 C py 225 -1.598842 8 C s
126 1.533642 5 C s 155 -1.526745 6 C s
128 1.457453 5 C py 157 1.449606 6 C py
Vector 247 Occ=0.000000D+00 E= 3.285449D+00
MO Center= -4.9D-01, 9.1D-01, -1.3D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.806515 3 C s 97 -1.900358 4 C s
279 1.904696 10 O s 10 1.300897 1 C s
126 -1.278567 5 C s 69 -1.239322 3 C px
99 -1.132545 4 C py 155 -0.979469 6 C s
41 0.965044 2 C py 310 -0.946438 12 H s
Vector 248 Occ=0.000000D+00 E= 3.294921D+00
MO Center= -2.3D-01, 1.5D-01, -4.6D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.182422 1 C s 221 -1.347544 8 C s
97 -1.202675 4 C s 72 1.074951 3 C s
310 -0.906529 12 H s 41 0.887039 2 C py
40 0.812262 2 C px 157 -0.808991 6 C py
250 -0.806805 9 O s 86 0.791953 3 C dyz
Vector 249 Occ=0.000000D+00 E= 3.314105D+00
MO Center= -3.0D-01, 4.7D-01, -2.5D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.416162 1 C s 97 -4.215393 4 C s
72 4.092237 3 C s 14 -3.422306 1 C s
68 3.089875 3 C s 221 -2.813212 8 C s
16 2.264075 1 C py 155 -2.194329 6 C s
99 -1.876705 4 C py 39 -1.837369 2 C s
Vector 250 Occ=0.000000D+00 E= 3.336050D+00
MO Center= -5.6D-01, 3.4D-01, -1.5D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.033846 3 C s 72 -2.951601 3 C s
126 -2.803713 5 C s 279 2.469130 10 O s
10 -1.911214 1 C s 130 1.430271 5 C s
155 -1.385154 6 C s 330 1.328139 14 H s
39 1.153629 2 C s 11 -1.114233 1 C px
Vector 251 Occ=0.000000D+00 E= 3.344781D+00
MO Center= -8.3D-01, 9.0D-01, -3.1D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -8.047819 4 C s 10 7.723675 1 C s
130 4.948477 5 C s 72 -4.235105 3 C s
70 -3.890454 3 C py 155 -3.883705 6 C s
156 -3.017076 6 C px 40 2.525818 2 C px
68 2.448364 3 C s 99 -2.436781 4 C py
Vector 252 Occ=0.000000D+00 E= 3.346679D+00
MO Center= -4.5D-01, 4.7D-01, -2.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.106642 1 C s 126 4.584329 5 C s
39 -4.537084 2 C s 68 -4.195504 3 C s
72 4.144772 3 C s 330 -2.547591 14 H s
11 2.420607 1 C px 97 -2.389288 4 C s
130 -2.082408 5 C s 156 -1.958773 6 C px
Vector 253 Occ=0.000000D+00 E= 3.360779D+00
MO Center= -8.0D-03, 6.6D-01, -5.8D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.003238 2 C s 68 -8.277417 3 C s
155 7.460115 6 C s 10 -5.774301 1 C s
126 -5.111095 5 C s 41 -3.854244 2 C py
12 3.473389 1 C py 300 -2.782392 11 H s
97 2.753323 4 C s 99 2.559720 4 C py
Vector 254 Occ=0.000000D+00 E= 3.404097D+00
MO Center= -7.4D-01, 5.4D-01, -1.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.128314 6 C s 72 4.876344 3 C s
10 -4.567168 1 C s 156 4.076859 6 C px
39 3.581567 2 C s 330 3.061813 14 H s
160 2.832436 6 C px 69 -2.783437 3 C px
126 -2.743343 5 C s 151 -2.645359 6 C s
Vector 255 Occ=0.000000D+00 E= 3.411329D+00
MO Center= 1.7D-01, 8.0D-01, -7.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.273971 1 C s 68 4.524996 3 C s
39 -4.316381 2 C s 155 -3.366030 6 C s
41 1.966349 2 C py 310 -1.973095 12 H s
12 -1.899167 1 C py 320 -1.594099 13 H s
126 1.566311 5 C s 221 -1.521012 8 C s
Vector 256 Occ=0.000000D+00 E= 3.444928D+00
MO Center= 1.3D-01, 4.3D-01, -4.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.061940 5 C s 155 -6.840013 6 C s
68 5.792789 3 C s 221 -4.781726 8 C s
10 3.745260 1 C s 97 -3.493121 4 C s
156 -3.120290 6 C px 12 -3.071971 1 C py
279 -2.969083 10 O s 39 -2.837809 2 C s
Vector 257 Occ=0.000000D+00 E= 3.446936D+00
MO Center= -5.9D-02, 6.3D-01, -5.3D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.169907 2 C s 10 -5.956726 1 C s
68 -4.403476 3 C s 155 3.875464 6 C s
12 2.970002 1 C py 41 -2.777054 2 C py
35 -2.319714 2 C s 310 1.942133 12 H s
156 1.900990 6 C px 300 -1.888958 11 H s
Vector 258 Occ=0.000000D+00 E= 3.467183D+00
MO Center= 5.1D-01, 6.2D-01, -1.9D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.330671 4 C s 70 4.809485 3 C py
126 -4.564006 5 C s 155 4.007538 6 C s
72 -2.630961 3 C s 39 -2.557841 2 C s
130 2.497095 5 C s 279 2.480965 10 O s
223 -1.830157 8 C py 99 1.790162 4 C py
Vector 259 Occ=0.000000D+00 E= 3.472157D+00
MO Center= -5.9D-02, 5.1D-01, -3.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.189474 1 C s 130 -4.382073 5 C s
279 4.384316 10 O s 250 -3.888288 9 O s
132 -3.548764 5 C py 68 3.406773 3 C s
12 -3.239486 1 C py 54 -2.970102 2 C dxy
10 2.929775 1 C s 74 -2.867707 3 C py
Vector 260 Occ=0.000000D+00 E= 3.504402D+00
MO Center= -2.2D-01, 6.5D-01, -4.5D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.328499 3 C s 155 -4.359868 6 C s
10 4.033553 1 C s 221 -3.366750 8 C s
130 -3.105225 5 C s 14 -3.052984 1 C s
68 2.924160 3 C s 126 2.540452 5 C s
279 2.326013 10 O s 41 2.059513 2 C py
Vector 261 Occ=0.000000D+00 E= 3.528372D+00
MO Center= -1.1D-01, 5.0D-01, -5.5D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.277846 5 C s 155 -5.773717 6 C s
221 -5.063082 8 C s 68 4.393387 3 C s
128 3.726242 5 C py 97 -3.704875 4 C s
156 -2.979759 6 C px 300 2.344478 11 H s
130 2.301280 5 C s 72 -2.148843 3 C s
Vector 262 Occ=0.000000D+00 E= 3.539454D+00
MO Center= -7.1D-01, 9.5D-01, 4.3D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.914508 3 C s 130 -2.518551 5 C s
126 -1.878583 5 C s 40 1.712214 2 C px
70 -1.676024 3 C py 45 1.440092 2 C py
128 -1.419086 5 C py 54 -1.391177 2 C dxy
225 -1.308856 8 C s 279 -1.174295 10 O s
Vector 263 Occ=0.000000D+00 E= 3.559266D+00
MO Center= -4.8D-01, 7.1D-01, 4.1D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.477036 4 C s 72 -2.195442 3 C s
10 -2.023555 1 C s 68 -1.886320 3 C s
155 1.688736 6 C s 130 1.427206 5 C s
126 -1.404866 5 C s 69 1.364011 3 C px
45 -1.334143 2 C py 40 -1.321917 2 C px
Vector 264 Occ=0.000000D+00 E= 3.568223D+00
MO Center= -1.4D-01, 3.9D-01, -1.5D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.349461 2 C s 69 4.267442 3 C px
279 3.854299 10 O s 97 3.466228 4 C s
250 -3.427798 9 O s 10 -3.399908 1 C s
223 -2.138979 8 C py 68 -2.119012 3 C s
72 -1.965119 3 C s 224 -1.838867 8 C pz
Vector 265 Occ=0.000000D+00 E= 3.580284D+00
MO Center= -4.3D-01, 4.3D-01, -1.8D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.566762 4 C s 68 -4.879356 3 C s
126 -3.742820 5 C s 39 3.678136 2 C s
330 3.276228 14 H s 69 3.064210 3 C px
99 3.040419 4 C py 169 -2.268582 6 C dxx
320 2.148843 13 H s 221 -2.117507 8 C s
Vector 266 Occ=0.000000D+00 E= 3.609033D+00
MO Center= -1.0D-01, 4.7D-01, 1.6D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.273077 2 C s 10 -7.934185 1 C s
68 -7.794319 3 C s 97 7.505596 4 C s
69 7.202803 3 C px 126 -6.746249 5 C s
155 5.688206 6 C s 41 -3.922001 2 C py
99 3.634605 4 C py 300 -3.632268 11 H s
Vector 267 Occ=0.000000D+00 E= 3.615959D+00
MO Center= 8.8D-03, 3.6D-01, -5.9D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.619638 2 C s 10 -5.649340 1 C s
126 -5.601467 5 C s 155 5.420288 6 C s
68 -4.873884 3 C s 97 4.802281 4 C s
69 3.587300 3 C px 279 -2.880360 10 O s
300 -2.823876 11 H s 41 -2.561406 2 C py
Vector 268 Occ=0.000000D+00 E= 3.661377D+00
MO Center= 8.8D-01, 7.7D-01, -3.5D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.314933 2 C s 68 -5.114097 3 C s
72 -3.494561 3 C s 126 -3.091842 5 C s
97 2.932088 4 C s 221 -2.676451 8 C s
250 2.444359 9 O s 10 -2.401631 1 C s
225 2.293370 8 C s 41 -1.903943 2 C py
Vector 269 Occ=0.000000D+00 E= 3.692776D+00
MO Center= 7.0D-02, 5.3D-01, 2.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.980531 6 C s 221 -3.373956 8 C s
126 -3.003623 5 C s 10 -2.768685 1 C s
69 2.459878 3 C px 39 1.612182 2 C s
97 1.617489 4 C s 35 -1.584236 2 C s
53 -1.547339 2 C dxx 84 1.523760 3 C dxz
Vector 270 Occ=0.000000D+00 E= 3.698272D+00
MO Center= -4.7D-02, 3.9D-01, -4.0D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.753130 6 C s 10 -4.127793 1 C s
69 3.693913 3 C px 39 3.070579 2 C s
126 -2.818270 5 C s 93 -2.554472 4 C s
111 -2.538624 4 C dxx 320 2.502324 13 H s
221 -2.486803 8 C s 72 2.286174 3 C s
Vector 271 Occ=0.000000D+00 E= 3.727542D+00
MO Center= -1.4D-01, 8.3D-01, 2.6D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 5.037450 8 C s 159 -4.491109 6 C s
130 -4.069843 5 C s 43 3.391053 2 C s
15 -3.308657 1 C px 161 -2.950279 6 C py
11 2.672223 1 C px 16 -2.597033 1 C py
44 -2.286737 2 C px 64 -2.062251 3 C s
Vector 272 Occ=0.000000D+00 E= 3.738579D+00
MO Center= -5.9D-01, 6.7D-01, -3.6D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.802401 2 C s 155 8.788363 6 C s
68 -7.817066 3 C s 126 -7.331725 5 C s
10 -6.950410 1 C s 97 6.532142 4 C s
69 5.839859 3 C px 41 -5.696943 2 C py
14 -4.591322 1 C s 156 3.833136 6 C px
Vector 273 Occ=0.000000D+00 E= 3.745679D+00
MO Center= 2.9D-01, 6.5D-01, -3.3D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 3.030746 11 H s 310 -2.884236 12 H s
130 2.691886 5 C s 97 -2.636525 4 C s
70 -2.615659 3 C py 69 -2.243024 3 C px
35 2.141997 2 C s 56 2.128109 2 C dyy
24 -1.807395 1 C dxx 25 1.794691 1 C dxy
Vector 274 Occ=0.000000D+00 E= 3.761152D+00
MO Center= 3.3D-01, 5.1D-01, -5.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.322406 1 C s 72 -3.302982 3 C s
44 2.957993 2 C px 126 -2.906699 5 C s
221 -2.709518 8 C s 56 -2.297985 2 C dyy
97 2.298674 4 C s 35 -2.267054 2 C s
225 -2.175698 8 C s 10 -2.164400 1 C s
Vector 275 Occ=0.000000D+00 E= 3.805293D+00
MO Center= 1.5D+00, 1.7D+00, 6.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.700313 2 C s 126 -2.603051 5 C s
155 2.609246 6 C s 97 1.965215 4 C s
98 -1.819735 4 C px 250 -1.697199 9 O s
69 1.563229 3 C px 10 -1.540798 1 C s
85 1.532055 3 C dyy 221 -1.521621 8 C s
Vector 276 Occ=0.000000D+00 E= 3.863418D+00
MO Center= 9.9D-01, 7.1D-01, -1.9D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -9.091699 5 C s 97 8.967792 4 C s
155 7.392335 6 C s 10 -6.920502 1 C s
68 -6.686245 3 C s 39 5.869409 2 C s
25 5.431618 1 C dxy 310 -3.988026 12 H s
54 3.899462 2 C dxy 56 3.868561 2 C dyy
Vector 277 Occ=0.000000D+00 E= 3.923564D+00
MO Center= -4.1D-01, 6.8D-01, -3.8D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 15.017032 5 C s 68 14.623847 3 C s
97 -13.730550 4 C s 155 -11.605652 6 C s
39 -11.436879 2 C s 10 9.771844 1 C s
25 -9.063315 1 C dxy 54 -6.691510 2 C dxy
156 -5.210432 6 C px 112 4.806481 4 C dxy
Vector 278 Occ=0.000000D+00 E= 3.939691D+00
MO Center= -1.7D+00, 1.4D+00, 2.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.484985 3 C s 126 3.150596 5 C s
39 -2.945767 2 C s 155 -2.427209 6 C s
97 -2.367553 4 C s 10 2.233737 1 C s
25 -1.909254 1 C dxy 112 1.506690 4 C dxy
35 1.193292 2 C s 141 1.186281 5 C dxy
Vector 279 Occ=0.000000D+00 E= 3.951542D+00
MO Center= -2.3D-01, 6.8D-01, -3.2D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 -2.891678 3 C dxy 170 -2.859193 6 C dxy
70 2.748715 3 C py 159 2.740691 6 C s
225 -2.746845 8 C s 54 2.482813 2 C dxy
40 -2.300288 2 C px 43 -2.140449 2 C s
111 -1.938324 4 C dxx 44 1.817441 2 C px
Vector 280 Occ=0.000000D+00 E= 3.978973D+00
MO Center= -8.3D-01, 2.7D-01, 4.1D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.728118 1 C s 221 -0.724433 8 C s
171 -0.709629 6 C dxz 335 0.693311 14 H pz
325 -0.670364 13 H pz 165 0.659694 6 C dxz
338 -0.647236 14 H pz 328 0.633948 13 H pz
69 0.629465 3 C px 225 -0.619961 8 C s
Vector 281 Occ=0.000000D+00 E= 3.986884D+00
MO Center= 2.8D-01, -3.9D-02, -9.8D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.025599 2 C px 130 0.926626 5 C s
325 0.871905 13 H pz 25 0.861394 1 C dxy
328 -0.780692 13 H pz 70 -0.775205 3 C py
115 -0.727078 4 C dyz 72 -0.698221 3 C s
41 -0.676452 2 C py 57 -0.657463 2 C dyz
Vector 282 Occ=0.000000D+00 E= 4.000815D+00
MO Center= -1.0D+00, 1.8D+00, -4.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.553657 6 C s 25 1.372376 1 C dxy
126 -1.371724 5 C s 41 -1.103452 2 C py
69 0.979893 3 C px 39 0.966976 2 C s
300 0.932374 11 H s 68 -0.891812 3 C s
225 0.807982 8 C s 54 0.762328 2 C dxy
Vector 283 Occ=0.000000D+00 E= 4.035311D+00
MO Center= 6.9D-02, 7.7D-01, -3.3D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.613399 3 C s 39 -5.701720 2 C s
97 -5.285916 4 C s 72 -4.320219 3 C s
225 2.903066 8 C s 130 2.634766 5 C s
54 2.589831 2 C dxy 10 2.394323 1 C s
126 2.206080 5 C s 25 2.144292 1 C dxy
Vector 284 Occ=0.000000D+00 E= 4.078433D+00
MO Center= -2.6D-01, 6.6D-01, 1.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.719799 3 C s 97 -7.475884 4 C s
10 7.047899 1 C s 155 -6.050603 6 C s
39 -5.759424 2 C s 126 4.516384 5 C s
300 3.651672 11 H s 82 -3.577762 3 C dxx
6 -3.501342 1 C s 27 -3.360217 1 C dyy
Vector 285 Occ=0.000000D+00 E= 4.084967D+00
MO Center= -7.8D-01, 1.3D+00, -1.6D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.640480 6 C s 10 -8.475677 1 C s
126 -8.249400 5 C s 97 6.802435 4 C s
68 -6.093571 3 C s 330 4.950212 14 H s
169 -4.726146 6 C dxx 151 -4.099502 6 C s
156 3.785092 6 C px 300 -3.789465 11 H s
Vector 286 Occ=0.000000D+00 E= 4.099413D+00
MO Center= -1.9D-01, 3.1D-01, 5.3D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -5.492785 4 C s 39 5.181359 2 C s
169 -4.442561 6 C dxx 330 4.317636 14 H s
320 -3.400308 13 H s 155 3.372005 6 C s
112 -3.275132 4 C dxy 56 -3.228786 2 C dyy
151 -3.121415 6 C s 35 -2.550430 2 C s
Vector 287 Occ=0.000000D+00 E= 4.119637D+00
MO Center= 4.0D-02, 9.5D-01, 1.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.848429 1 C s 39 -9.613669 2 C s
126 6.256082 5 C s 155 -6.238140 6 C s
72 4.083974 3 C s 68 3.651081 3 C s
35 3.632089 2 C s 310 -3.570531 12 H s
14 -3.474902 1 C s 112 3.221834 4 C dxy
Vector 288 Occ=0.000000D+00 E= 4.134293D+00
MO Center= 6.3D-02, 1.1D+00, 2.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.979041 5 C s 155 -3.902852 6 C s
122 -2.639987 5 C s 93 2.444705 4 C s
172 2.411827 6 C dyy 111 2.331461 4 C dxx
140 -2.341097 5 C dxx 35 2.166324 2 C s
320 -2.170065 13 H s 151 2.067218 6 C s
Vector 289 Occ=0.000000D+00 E= 4.166056D+00
MO Center= 5.5D-01, 7.5D-01, 1.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 4.741652 3 C dxx 320 3.410444 13 H s
93 -2.839313 4 C s 114 -2.803105 4 C dyy
10 2.653119 1 C s 56 -2.557900 2 C dyy
111 -2.423933 4 C dxx 112 2.433720 4 C dxy
97 2.361712 4 C s 310 2.336616 12 H s
Vector 290 Occ=0.000000D+00 E= 4.182207D+00
MO Center= -1.2D-01, 4.4D-01, 1.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.561358 2 C s 169 -3.893181 6 C dxx
70 -3.673362 3 C py 126 -3.425142 5 C s
330 3.279892 14 H s 98 -3.060671 4 C px
143 2.991653 5 C dyy 114 -2.677381 4 C dyy
320 2.662912 13 H s 93 -2.597163 4 C s
Vector 291 Occ=0.000000D+00 E= 4.206624D+00
MO Center= 1.5D+00, 1.6D+00, 5.9D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.159642 3 C s 130 -3.788076 5 C s
10 3.679120 1 C s 126 3.172736 5 C s
155 -2.937213 6 C s 6 -2.237485 1 C s
102 -2.055138 4 C px 39 -2.024316 2 C s
225 -1.986037 8 C s 310 -1.946941 12 H s
Vector 292 Occ=0.000000D+00 E= 4.274432D+00
MO Center= -1.6D+00, 7.3D-01, 1.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.183679 1 C s 6 -3.755541 1 C s
157 -3.529342 6 C py 24 -3.363815 1 C dxx
169 3.312313 6 C dxx 300 3.314843 11 H s
330 -3.183191 14 H s 151 3.148647 6 C s
112 -3.031536 4 C dxy 27 -2.998271 1 C dyy
Vector 293 Occ=0.000000D+00 E= 4.311791D+00
MO Center= -4.6D-01, 1.7D+00, -6.8D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 6.464233 2 C px 11 5.966303 1 C px
70 -5.087284 3 C py 10 4.879778 1 C s
157 4.695262 6 C py 159 -3.349927 6 C s
39 -3.290178 2 C s 68 -3.204893 3 C s
126 3.053140 5 C s 225 2.783079 8 C s
Vector 294 Occ=0.000000D+00 E= 4.335273D+00
MO Center= -6.7D-01, 6.6D-01, -1.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.105137 2 C s 10 -6.279015 1 C s
130 -6.205662 5 C s 25 6.023057 1 C dxy
54 5.623514 2 C dxy 68 -5.068261 3 C s
310 -5.018794 12 H s 14 4.405198 1 C s
300 3.762758 11 H s 132 -3.168787 5 C py
Vector 295 Occ=0.000000D+00 E= 4.391583D+00
MO Center= -2.7D-01, -6.6D-02, -2.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 6.619636 3 C py 40 -5.294082 2 C px
127 5.193275 5 C px 98 5.090518 4 C px
157 -4.465635 6 C py 68 -4.054929 3 C s
99 3.983896 4 C py 11 -3.569990 1 C px
126 3.445511 5 C s 141 2.719681 5 C dxy
Vector 296 Occ=0.000000D+00 E= 4.480057D+00
MO Center= -2.4D-01, 2.1D-01, -2.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.574574 1 C s 85 4.457999 3 C dyy
172 -4.182433 6 C dyy 112 -4.036926 4 C dxy
35 -3.960580 2 C s 53 -3.937794 2 C dxx
141 -3.803574 5 C dxy 64 3.712879 3 C s
300 -3.669313 11 H s 24 3.646308 1 C dxx
Vector 297 Occ=0.000000D+00 E= 4.521394D+00
MO Center= -1.2D-01, 4.4D-01, -3.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.598199 3 C s 97 -7.408896 4 C s
112 6.267711 4 C dxy 39 -6.106479 2 C s
330 -6.052750 14 H s 169 5.030499 6 C dxx
72 -4.998238 3 C s 300 4.941326 11 H s
320 4.278309 13 H s 85 -4.241892 3 C dyy
Vector 298 Occ=0.000000D+00 E= 4.601912D+00
MO Center= -1.8D+00, -1.9D+00, 1.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 11.720854 7 Cl s 196 -8.522780 7 Cl s
155 6.671574 6 C s 179 6.315751 7 Cl s
126 -5.929700 5 C s 97 5.881132 4 C s
68 -4.474145 3 C s 206 -4.489565 7 Cl dxx
209 -4.467268 7 Cl dyy 211 -4.409752 7 Cl dzz
Vector 299 Occ=0.000000D+00 E= 4.675651D+00
MO Center= -9.5D-01, 1.2D+00, -4.0D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.908005 2 C s 320 2.549780 13 H s
72 -2.231429 3 C s 155 2.080131 6 C s
300 -2.054259 11 H s 10 1.984634 1 C s
97 -1.890308 4 C s 112 1.762194 4 C dxy
68 -1.694724 3 C s 301 -1.601157 11 H s
Vector 300 Occ=0.000000D+00 E= 4.808141D+00
MO Center= -5.8D-01, 3.6D-01, -1.5D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 3.062218 7 Cl s 72 2.863393 3 C s
310 -2.661885 12 H s 330 2.584631 14 H s
155 -2.536008 6 C s 68 2.510094 3 C s
169 -2.136994 6 C dxx 130 -2.021873 5 C s
112 1.919211 4 C dxy 56 1.885022 2 C dyy
Vector 301 Occ=0.000000D+00 E= 4.931607D+00
MO Center= -4.7D-01, 5.9D-01, -4.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.566895 4 C dxy 225 -2.405847 8 C s
97 -2.391866 4 C s 320 2.171410 13 H s
25 -2.068785 1 C dxy 155 -2.060427 6 C s
73 1.892930 3 C px 180 1.842245 7 Cl s
39 -1.777230 2 C s 10 1.768158 1 C s
Vector 302 Occ=0.000000D+00 E= 5.020335D+00
MO Center= 2.7D+00, 1.6D+00, 5.0D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.777649 3 C s 14 -5.184962 1 C s
44 -3.746656 2 C px 130 -2.795557 5 C s
15 -2.173935 1 C px 159 -1.938651 6 C s
103 -1.918055 4 C py 102 -1.820030 4 C px
225 1.797380 8 C s 131 -1.593016 5 C px
Vector 303 Occ=0.000000D+00 E= 5.066595D+00
MO Center= 1.0D+00, -9.4D-02, -4.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.274174 5 C s 72 -2.868592 3 C s
102 2.284287 4 C px 10 -1.860596 1 C s
39 1.557868 2 C s 44 1.473184 2 C px
155 1.252846 6 C s 123 -1.156197 5 C px
151 -1.115524 6 C s 160 1.097441 6 C px
Vector 304 Occ=0.000000D+00 E= 5.084896D+00
MO Center= 1.0D-01, 5.8D-01, -2.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.242483 3 C s 130 -3.519175 5 C s
14 -2.500244 1 C s 225 -1.713918 8 C s
160 1.705090 6 C px 45 1.651912 2 C py
131 -1.656370 5 C px 221 -1.548529 8 C s
102 -1.523220 4 C px 151 -1.426275 6 C s
Vector 305 Occ=0.000000D+00 E= 5.096240D+00
MO Center= 7.4D-01, 1.0D-01, -1.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.188847 3 C dxy 35 1.599240 2 C s
70 -1.543148 3 C py 66 -1.531357 3 C py
103 1.518818 4 C py 95 -1.506767 4 C py
72 -1.412795 3 C s 14 1.370095 1 C s
37 -1.376826 2 C py 132 -1.256563 5 C py
Vector 306 Occ=0.000000D+00 E= 5.171503D+00
MO Center= -1.2D+00, 1.5D+00, -5.8D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 4.546686 1 C dxy 169 3.880359 6 C dxx
54 3.826680 2 C dxy 300 3.605621 11 H s
27 -3.363431 1 C dyy 330 -3.005344 14 H s
6 -2.953911 1 C s 310 -2.843236 12 H s
56 2.802232 2 C dyy 97 2.698896 4 C s
Vector 307 Occ=0.000000D+00 E= 5.252573D+00
MO Center= 2.3D+00, 7.1D-02, -5.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 2.195126 8 C px 68 1.970698 3 C s
130 1.930064 5 C s 69 1.883794 3 C px
25 1.516423 1 C dxy 54 1.335628 2 C dxy
35 1.278475 2 C s 247 1.251479 9 O px
56 1.235663 2 C dyy 300 1.154176 11 H s
Vector 308 Occ=0.000000D+00 E= 5.284203D+00
MO Center= -2.9D-01, 5.1D-01, -8.2D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 3.679409 3 C dxy 66 -2.701563 3 C py
170 2.510971 6 C dxy 36 2.408170 2 C px
153 2.352161 6 C py 123 -2.197266 5 C px
7 2.171433 1 C px 94 -1.863008 4 C px
56 1.798052 2 C dyy 95 -1.596569 4 C py
Vector 309 Occ=0.000000D+00 E= 5.571316D+00
MO Center= 2.6D+00, 1.5D+00, 4.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.850525 3 C s 221 -1.805646 8 C s
276 1.713584 10 O px 217 1.382585 8 C s
130 -1.220400 5 C s 250 -1.216305 9 O s
238 1.154506 8 C dyy 272 -1.127770 10 O px
239 1.002380 8 C dyz 340 0.962139 15 H s
Vector 310 Occ=0.000000D+00 E= 5.985790D+00
MO Center= 2.6D+00, 1.2D+00, 2.3D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.557583 2 C s 218 -1.494189 8 C px
221 1.464448 8 C s 68 -1.439615 3 C s
72 -1.368769 3 C s 14 1.202652 1 C s
340 1.203186 15 H s 82 -1.176903 3 C dxx
112 -1.178686 4 C dxy 278 -1.129819 10 O pz
Vector 311 Occ=0.000000D+00 E= 6.337727D+00
MO Center= 2.7D+00, 4.9D-01, -3.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.155445 4 C s 219 2.021390 8 C py
236 2.023025 8 C dxy 217 -1.726697 8 C s
220 1.620689 8 C pz 237 1.523931 8 C dxz
70 1.463337 3 C py 248 1.414368 9 O py
250 1.356458 9 O s 249 1.151609 9 O pz
Vector 312 Occ=0.000000D+00 E= 6.787345D+00
MO Center= 2.9D+00, 2.7D-01, -5.0D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.494375 3 C py 260 -1.234154 9 O dxz
39 -1.129638 2 C s 98 1.074414 4 C px
130 1.026342 5 C s 14 -0.880770 1 C s
127 0.752140 5 C px 259 0.654004 9 O dxy
266 0.639147 9 O dxz 126 0.630885 5 C s
Vector 313 Occ=0.000000D+00 E= 6.853235D+00
MO Center= 2.8D+00, 1.3D+00, 3.0D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
289 -1.203286 10 O dxz 288 1.169689 10 O dxy
39 -0.784283 2 C s 294 -0.765786 10 O dxy
295 0.656343 10 O dxz 70 0.648577 3 C py
130 0.646165 5 C s 83 0.637307 3 C dxy
236 0.628639 8 C dxy 14 -0.431771 1 C s
Vector 314 Occ=0.000000D+00 E= 6.868779D+00
MO Center= 2.9D+00, -5.5D-02, -7.4D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -1.171513 3 C s 14 1.085443 1 C s
259 1.087301 9 O dxy 262 1.026650 9 O dyz
236 0.937872 8 C dxy 39 0.903074 2 C s
265 -0.772375 9 O dxy 250 0.764346 9 O s
223 0.752390 8 C py 279 -0.728624 10 O s
Vector 315 Occ=0.000000D+00 E= 6.970843D+00
MO Center= 2.8D+00, 1.2D+00, 2.2D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 1.037797 8 C s 159 -0.920938 6 C s
290 -0.872242 10 O dyy 292 0.796376 10 O dzz
43 0.728649 2 C s 70 -0.652148 3 C py
72 -0.654244 3 C s 40 0.595013 2 C px
296 0.593761 10 O dyy 16 -0.574888 1 C py
Vector 316 Occ=0.000000D+00 E= 7.093211D+00
MO Center= 2.9D+00, 2.1D-01, -5.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.202718 3 C px 260 -0.863250 9 O dxz
85 -0.826337 3 C dyy 261 -0.753055 9 O dyy
263 0.686738 9 O dzz 266 0.687256 9 O dxz
288 -0.687012 10 O dxy 259 0.666741 9 O dxy
72 0.611575 3 C s 240 -0.608979 8 C dzz
Vector 317 Occ=0.000000D+00 E= 7.152268D+00
MO Center= 2.8D+00, 1.0D+00, 6.4D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 2.200783 10 O s 236 1.852877 8 C dxy
83 1.332481 3 C dxy 280 -1.142634 10 O px
237 1.099455 8 C dxz 223 -0.918042 8 C py
287 -0.856285 10 O dxx 340 -0.848943 15 H s
217 -0.800510 8 C s 14 -0.739358 1 C s
Vector 318 Occ=0.000000D+00 E= 7.216513D+00
MO Center= 2.8D+00, 8.0D-01, -1.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 3.582880 10 O s 250 -3.186208 9 O s
223 -1.721593 8 C py 224 -1.486394 8 C pz
291 -1.383223 10 O dyz 297 1.185795 10 O dyz
280 -1.112300 10 O px 254 -1.086331 9 O s
236 -1.078846 8 C dxy 262 1.070878 9 O dyz
Vector 319 Occ=0.000000D+00 E= 7.300091D+00
MO Center= 2.9D+00, 5.5D-01, -2.9D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 3.133484 10 O s 250 3.107314 9 O s
72 -2.039305 3 C s 238 -1.825716 8 C dyy
69 1.801986 3 C px 283 -1.745583 10 O s
340 -1.752763 15 H s 239 -1.697272 8 C dyz
280 -1.589402 10 O px 251 -1.487055 9 O px
Vector 320 Occ=0.000000D+00 E= 7.392959D+00
MO Center= 2.8D+00, 9.7D-01, 2.1D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.546465 3 C s 250 -3.466367 9 O s
235 2.765173 8 C dxx 279 -2.676992 10 O s
39 -2.510478 2 C s 225 -2.414166 8 C s
217 2.300561 8 C s 97 -2.194960 4 C s
64 -1.858861 3 C s 221 -1.829075 8 C s
Vector 321 Occ=0.000000D+00 E= 7.474998D+00
MO Center= 2.8D+00, 1.4D+00, 3.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 1.822879 15 H s 279 -1.634965 10 O s
72 -1.420848 3 C s 294 1.330652 10 O dxy
295 1.322679 10 O dxz 222 -1.299310 8 C px
289 -1.263228 10 O dxz 68 -1.219791 3 C s
288 -1.213708 10 O dxy 235 1.138637 8 C dxx
Vector 322 Occ=0.000000D+00 E= 8.529153D+00
MO Center= -7.9D-01, 3.1D-01, -4.4D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.365097 5 C s 151 3.109714 6 C s
93 3.060870 4 C s 35 2.784673 2 C s
6 2.696877 1 C s 155 2.575127 6 C s
97 2.487087 4 C s 64 2.409701 3 C s
126 2.196159 5 C s 196 -2.116886 7 Cl s
Vector 323 Occ=0.000000D+00 E= 8.665157D+00
MO Center= -6.6D-01, 5.8D-01, -2.3D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -4.104434 5 C s 35 4.013283 2 C s
126 -3.301256 5 C s 6 3.092352 1 C s
39 2.939203 2 C s 10 2.417726 1 C s
93 -2.180448 4 C s 97 -1.843970 4 C s
139 1.834925 5 C dzz 52 -1.815805 2 C dzz
Vector 324 Occ=0.000000D+00 E= 8.678113D+00
MO Center= -5.1D-01, 4.5D-01, -2.1D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.192168 3 C s 151 -3.556123 6 C s
68 3.315779 3 C s 93 3.169454 4 C s
155 -3.092819 6 C s 6 -2.811174 1 C s
10 -2.017059 1 C s 81 -1.909011 3 C dzz
76 -1.888240 3 C dxx 97 1.892846 4 C s
Vector 325 Occ=0.000000D+00 E= 8.832551D+00
MO Center= 2.2D+00, 6.0D-01, -1.8D-01, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 7.929403 8 C s 217 5.792179 8 C s
72 -3.775494 3 C s 232 -3.085100 8 C dyy
234 -3.079224 8 C dzz 229 -3.055056 8 C dxx
238 -2.884585 8 C dyy 240 -2.790667 8 C dzz
235 -2.752160 8 C dxx 225 1.909869 8 C s
Vector 326 Occ=0.000000D+00 E= 8.908544D+00
MO Center= -7.1D-01, 4.3D-01, -1.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.120237 5 C s 39 -5.796346 2 C s
72 -5.745422 3 C s 126 -5.159354 5 C s
225 4.956270 8 C s 155 3.884580 6 C s
122 -3.264032 5 C s 35 -3.121060 2 C s
14 -2.924046 1 C s 73 -2.837256 3 C px
Vector 327 Occ=0.000000D+00 E= 8.921259D+00
MO Center= -7.4D-01, 5.5D-01, -1.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.487082 3 C s 14 -6.561483 1 C s
10 5.470589 1 C s 155 -5.141254 6 C s
97 4.966519 4 C s 68 -4.422199 3 C s
6 2.985466 1 C s 93 2.753988 4 C s
151 -2.760271 6 C s 64 -2.551667 3 C s
Vector 328 Occ=0.000000D+00 E= 9.027534D+00
MO Center= -4.2D-01, 5.9D-01, -3.3D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.278212 3 C s 39 -6.812006 2 C s
97 -6.593297 4 C s 10 6.390356 1 C s
126 5.938908 5 C s 155 -5.621915 6 C s
35 -2.557707 2 C s 64 2.413285 3 C s
6 2.379651 1 C s 93 -2.340762 4 C s
Vector 329 Occ=0.000000D+00 E= 1.434512D+01
MO Center= -2.0D+00, -2.3D+00, 1.7D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 5.544875 7 Cl s 179 4.865517 7 Cl s
196 -3.805619 7 Cl s 177 -3.143011 7 Cl s
200 -2.658159 7 Cl dxx 203 -2.659350 7 Cl dyy
205 -2.660029 7 Cl dzz 206 -2.170536 7 Cl dxx
209 -2.156415 7 Cl dyy 211 -2.162336 7 Cl dzz
Vector 330 Occ=0.000000D+00 E= 1.762125D+01
MO Center= 2.9D+00, 1.1D+00, 1.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.522042 10 O s 279 4.656717 10 O s
246 4.356093 9 O s 250 3.381899 9 O s
225 2.758544 8 C s 287 -2.750644 10 O dxx
290 -2.748371 10 O dyy 292 -2.748809 10 O dzz
283 -2.315290 10 O s 296 -2.221266 10 O dyy
Vector 331 Occ=0.000000D+00 E= 1.783763D+01
MO Center= 2.9D+00, 4.2D-01, -3.9D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.294316 9 O s 250 6.097493 9 O s
275 -4.204769 10 O s 279 -4.107109 10 O s
258 -2.762263 9 O dxx 261 -2.757594 9 O dyy
263 -2.760671 9 O dzz 264 -2.324071 9 O dxx
267 -2.315769 9 O dyy 269 -2.324577 9 O dzz
Vector 332 Occ=0.000000D+00 E= 2.586365D+01
MO Center= -2.0D+00, -2.3D+00, 1.6D-01, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 3.439422 7 Cl pz 183 3.408061 7 Cl pz
189 -2.431576 7 Cl pz 192 1.289969 7 Cl pz
195 -0.614564 7 Cl pz 199 0.286266 7 Cl pz
225 0.208572 8 C s 72 -0.199133 3 C s
184 0.187899 7 Cl px 181 0.186191 7 Cl px
Vector 333 Occ=0.000000D+00 E= 2.621815D+01
MO Center= -2.0D+00, -2.3D+00, 1.6D-01, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.137379 7 Cl px 181 3.119082 7 Cl px
187 -2.282543 7 Cl px 14 1.964198 1 C s
127 -1.876936 5 C px 97 1.620780 4 C s
72 -1.555136 3 C s 185 -1.500259 7 Cl py
182 -1.491507 7 Cl py 155 -1.400111 6 C s
Vector 334 Occ=0.000000D+00 E= 2.768310D+01
MO Center= -2.0D+00, -2.3D+00, 1.6D-01, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.919221 4 C s 155 4.757913 6 C s
126 -4.175793 5 C s 68 -3.807776 3 C s
10 -3.700381 1 C s 182 -3.267352 7 Cl py
185 -3.242735 7 Cl py 128 -2.807422 5 C py
188 2.663594 7 Cl py 39 2.642579 2 C s
Vector 335 Occ=0.000000D+00 E= 3.449318D+01
MO Center= -7.0D-01, 5.1D-01, -1.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.901708 4 C s 10 2.862305 1 C s
93 2.773733 4 C s 35 2.723609 2 C s
151 2.693984 6 C s 6 2.648668 1 C s
126 2.625594 5 C s 196 -2.572894 7 Cl s
122 2.347565 5 C s 155 2.298637 6 C s
Vector 336 Occ=0.000000D+00 E= 3.565069D+01
MO Center= -5.8D-02, 3.9D-01, -4.2D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 6.959270 8 C s 155 -6.234916 6 C s
151 -4.041759 6 C s 97 3.408370 4 C s
217 3.400392 8 C s 72 3.295572 3 C s
147 3.198233 6 C s 213 -2.969781 8 C s
68 -2.914755 3 C s 169 2.582789 6 C dxx
Vector 337 Occ=0.000000D+00 E= 3.582921D+01
MO Center= 1.1D-01, 5.7D-01, -5.8D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.278183 2 C s 93 -4.149916 4 C s
35 3.934585 2 C s 130 -3.878935 5 C s
97 -3.853709 4 C s 14 3.361594 1 C s
31 -3.108530 2 C s 89 3.048515 4 C s
225 -2.466393 8 C s 53 -2.375295 2 C dxx
Vector 338 Occ=0.000000D+00 E= 3.591526D+01
MO Center= -9.9D-01, 1.1D+00, -2.9D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.599865 1 C s 14 -7.407844 1 C s
6 4.498386 1 C s 72 4.453029 3 C s
130 3.949727 5 C s 126 -3.745767 5 C s
2 -3.671269 1 C s 68 -3.309431 3 C s
97 3.294579 4 C s 27 -2.875433 1 C dyy
Vector 339 Occ=0.000000D+00 E= 3.604108D+01
MO Center= 3.8D-01, 6.3D-01, -7.3D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 5.715473 8 C s 72 -4.185780 3 C s
155 3.911080 6 C s 217 3.323652 8 C s
35 -3.298123 2 C s 213 -2.797808 8 C s
151 2.563436 6 C s 39 -2.398287 2 C s
31 2.233464 2 C s 225 2.184942 8 C s
Vector 340 Occ=0.000000D+00 E= 3.614082D+01
MO Center= -1.1D-01, -1.6D-02, -1.6D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.280093 3 C s 126 6.254437 5 C s
130 -6.275590 5 C s 225 -5.641861 8 C s
68 -5.310823 3 C s 64 -4.124229 3 C s
122 4.044474 5 C s 155 -3.419733 6 C s
118 -3.092672 5 C s 60 3.039151 3 C s
Vector 341 Occ=0.000000D+00 E= 3.648601D+01
MO Center= -3.2D-01, 3.6D-01, -2.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -5.636622 4 C s 68 5.587638 3 C s
126 4.570212 5 C s 39 -4.003704 2 C s
155 -3.563502 6 C s 10 3.500795 1 C s
64 3.173151 3 C s 93 -3.165998 4 C s
151 -3.061222 6 C s 6 2.922956 1 C s
Vector 342 Occ=0.000000D+00 E= 6.691761D+01
MO Center= 2.9D+00, 8.7D-01, -5.2D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.123623 9 O s 275 4.070267 10 O s
279 3.963842 10 O s 246 3.540772 9 O s
271 -3.233139 10 O s 225 3.062338 8 C s
242 -2.870365 9 O s 283 -2.228313 10 O s
270 2.025808 10 O s 72 -1.900058 3 C s
Vector 343 Occ=0.000000D+00 E= 6.752130D+01
MO Center= 2.9D+00, 6.6D-01, -2.1D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 5.687855 9 O s 279 -4.816650 10 O s
246 3.862754 9 O s 275 -3.474099 10 O s
242 -3.269276 9 O s 271 2.908189 10 O s
283 2.262799 10 O s 241 2.033332 9 O s
264 -1.942002 9 O dxx 267 -1.935551 9 O dyy
Vector 344 Occ=0.000000D+00 E= 2.211150D+02
MO Center= -2.0D+00, -2.3D+00, 1.6D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 1.979252 7 Cl s 177 -1.767270 7 Cl s
175 -1.555326 7 Cl s 180 1.241367 7 Cl s
179 1.087038 7 Cl s 196 -0.872354 7 Cl s
178 0.772361 7 Cl s 200 -0.627930 7 Cl dxx
203 -0.628101 7 Cl dyy 205 -0.628312 7 Cl dzz
center of mass
--------------
x = -0.00365452 y = -0.10311906 z = -0.00756432
moments of inertia (a.u.)
------------------
1299.394385477909 -804.753029254908 101.271716442578
-804.753029254908 2139.574550344528 3.240659196000
101.271716442578 3.240659196000 3314.101418932737
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 -1.354759 -0.604431 -0.604431 -0.145896
1 0 1 0 1.132422 0.678412 0.678412 -0.224403
1 0 0 1 0.656812 0.266758 0.266758 0.123297
2 2 0 0 -56.198372 -561.191424 -561.191424 1066.184477
2 1 1 0 -1.474376 -196.544082 -196.544082 391.613788
2 1 0 1 3.386923 24.836217 24.836217 -46.285512
2 0 2 0 -43.384564 -344.846988 -344.846988 646.309412
2 0 1 1 0.808476 -0.619549 -0.619549 2.047574
2 0 0 2 -49.014043 -41.227950 -41.227950 33.441856
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 15
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 348
number of shells: 144
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
Cl 1.00 88 17.0 590
O 0.60 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 754
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=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.716894 3.072236 -0.070658 0.000045 -0.000262 0.000534
2 C -0.103231 3.281130 -0.188265 -0.000648 -0.000207 -0.001355
3 C 1.388821 1.108221 -0.143114 -0.001350 -0.000514 -0.000084
4 C 0.255460 -1.264423 -0.016759 0.000543 0.001452 0.000553
5 C -2.353873 -1.436420 0.119136 -0.001222 -0.001941 0.000015
6 C -3.858200 0.717017 0.097859 0.000261 0.000920 0.000125
7 Cl -3.778622 -4.415151 0.311306 0.000639 0.001212 -0.000173
8 C 4.217316 1.226406 -0.299939 -0.003266 0.002040 0.002698
9 O 5.476518 -0.233707 -1.499884 0.003016 -0.002384 -0.003262
10 O 5.345870 3.130394 1.012032 0.002140 0.000579 0.000208
11 H -3.878007 4.748378 -0.125501 0.000535 -0.000876 0.000164
12 H 0.759295 5.122299 -0.380649 -0.000217 -0.000750 -0.000407
13 H 1.412665 -2.940831 -0.029844 -0.000603 0.000785 0.000175
14 H -5.886665 0.545092 0.193504 0.000844 0.000153 -0.000160
15 H 4.127901 3.959716 2.086842 -0.000717 -0.000208 0.000971
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 67.02 |
----------------------------------------
| WALL | 0.03 | 67.12 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -880.58080552 -4.7D-04 0.00493 0.00079 0.01695 0.05599 1164.1
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 1.38890 -0.00087
2 Stretch 1 6 1.38782 -0.00121
3 Stretch 1 11 1.07940 -0.00103
4 Stretch 2 3 1.39504 -0.00075
5 Stretch 2 12 1.08072 -0.00073
6 Stretch 3 4 1.39304 -0.00129
7 Stretch 3 8 1.50038 0.00114
8 Stretch 4 5 1.38566 -0.00015
9 Stretch 4 13 1.07797 -0.00099
10 Stretch 5 6 1.39011 -0.00054
11 Stretch 5 7 1.75026 -0.00138
12 Stretch 6 14 1.07845 -0.00086
13 Stretch 8 9 1.20175 0.00493
14 Stretch 8 10 1.36155 0.00150
15 Stretch 10 15 0.96514 0.00096
16 Bend 1 2 3 119.81766 0.00019
17 Bend 1 2 12 119.77168 -0.00002
18 Bend 1 6 5 119.17574 0.00001
19 Bend 1 6 14 120.79205 -0.00005
20 Bend 2 1 6 120.51185 0.00022
21 Bend 2 1 11 120.01672 -0.00007
22 Bend 2 3 4 120.00275 -0.00018
23 Bend 2 3 8 121.95900 0.00004
24 Bend 3 2 12 120.37531 -0.00017
25 Bend 3 4 5 119.38742 0.00028
26 Bend 3 4 13 119.79139 -0.00011
27 Bend 3 8 9 123.74977 0.00007
28 Bend 3 8 10 116.11736 0.00037
29 Bend 4 3 8 118.01622 0.00014
30 Bend 4 5 6 121.08980 -0.00052
31 Bend 4 5 7 119.43391 0.00021
32 Bend 5 4 13 120.82105 -0.00017
33 Bend 5 6 14 120.02959 0.00004
34 Bend 6 1 11 119.46953 -0.00015
35 Bend 6 5 7 119.47602 0.00031
36 Bend 8 10 15 110.12482 -0.00031
37 Bend 9 8 10 120.13239 -0.00044
38 Torsion 1 2 3 4 0.91390 0.00017
39 Torsion 1 2 3 8 179.17194 0.00018
40 Torsion 1 6 5 4 0.20583 0.00008
41 Torsion 1 6 5 7 -179.60329 0.00004
42 Torsion 2 1 6 5 -0.71528 0.00004
43 Torsion 2 1 6 14 179.87386 0.00010
44 Torsion 2 3 4 5 -1.41092 -0.00006
45 Torsion 2 3 4 13 178.45409 -0.00001
46 Torsion 2 3 8 9 -140.03038 0.00063
47 Torsion 2 3 8 10 39.71866 0.00062
48 Torsion 3 2 1 6 0.15824 -0.00016
49 Torsion 3 2 1 11 -179.33848 -0.00009
50 Torsion 3 4 5 6 0.85488 -0.00007
51 Torsion 3 4 5 7 -179.33592 -0.00003
52 Torsion 3 8 10 15 9.58667 0.00032
53 Torsion 4 3 2 12 -176.91922 0.00013
54 Torsion 4 3 8 9 38.26085 0.00063
55 Torsion 4 3 8 10 -141.99011 0.00062
56 Torsion 4 5 6 14 179.62128 0.00002
57 Torsion 5 4 3 8 -179.73683 -0.00006
58 Torsion 5 6 1 11 178.78418 -0.00003
59 Torsion 6 1 2 12 178.00454 -0.00012
60 Torsion 6 5 4 13 -179.00870 -0.00011
61 Torsion 7 5 4 13 0.80050 -0.00008
62 Torsion 7 5 6 14 -0.18784 -0.00001
63 Torsion 8 3 2 12 1.33883 0.00014
64 Torsion 8 3 4 13 0.12817 -0.00002
65 Torsion 9 8 10 15 -170.65460 0.00031
66 Torsion 11 1 2 12 -1.49218 -0.00005
67 Torsion 11 1 6 14 -0.62668 0.00002
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=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
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 : 15
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 348
number of shells: 144
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
Cl 1.00 88 17.0 590
O 0.60 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 754
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 : 8.29106E-07
Largest S eigenvalue : 7.60539E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
8.29D-07 2.20D-06 5.21D-06 7.61D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 1167.7
Time prior to 1st pass: 1167.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250070
Stack Space remaining (MW): 62.26 62256996
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -880.5807094151 -1.43D+03 2.32D-04 1.17D-03 1191.4
d= 0,ls=0.0,diis 2 -880.5809114831 -2.02D-04 4.86D-05 5.40D-05 1214.9
d= 0,ls=0.0,diis 3 -880.5809051604 6.32D-06 2.65D-05 1.28D-04 1238.4
d= 0,ls=0.0,diis 4 -880.5809176032 -1.24D-05 7.05D-06 6.14D-06 1263.0
d= 0,ls=0.0,diis 5 -880.5809181395 -5.36D-07 2.58D-06 7.35D-07 1287.7
Total DFT energy = -880.580918139493
One electron energy = -2296.180379338908
Coulomb energy = 951.443644843332
Exchange-Corr. energy = -85.325075741251
Nuclear repulsion energy = 549.480892097335
Numeric. integr. density = 80.000016248635
Total iterative time = 119.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.015711D+02
MO Center= -2.0D+00, -2.3D+00, 1.6D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.653933 7 Cl s 175 0.411634 7 Cl s
Vector 2 Occ=2.000000D+00 E=-1.919239D+01
MO Center= 2.8D+00, 1.7D+00, 5.3D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.552678 10 O s 271 0.463358 10 O s
279 0.034153 10 O s
Vector 3 Occ=2.000000D+00 E=-1.913135D+01
MO Center= 2.9D+00, -1.3D-01, -7.8D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.552658 9 O s 242 0.463380 9 O s
250 0.038890 9 O s
Vector 4 Occ=2.000000D+00 E=-1.032669D+01
MO Center= 2.2D+00, 6.4D-01, -1.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.565290 8 C s 213 0.453030 8 C s
221 0.065420 8 C s 217 0.032341 8 C s
Vector 5 Occ=2.000000D+00 E=-1.026631D+01
MO Center= -1.2D+00, -7.6D-01, 6.1D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565247 5 C s 118 0.452808 5 C s
126 0.049966 5 C s 130 -0.042544 5 C s
122 0.036262 5 C s 72 0.030499 3 C s
Vector 6 Occ=2.000000D+00 E=-1.022774D+01
MO Center= 7.3D-01, 5.8D-01, -7.2D-02, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564791 3 C s 60 0.452276 3 C s
68 0.051895 3 C s 72 -0.049649 3 C s
64 0.036047 3 C s 14 0.026510 1 C s
Vector 7 Occ=2.000000D+00 E=-1.021803D+01
MO Center= -9.1D-02, 1.7D+00, -9.0D-02, r^2= 8.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.556850 2 C s 31 0.446065 2 C s
1 0.092525 1 C s 2 0.074210 1 C s
39 0.045118 2 C s 35 0.039112 2 C s
130 -0.030097 5 C s
Vector 8 Occ=2.000000D+00 E=-1.021703D+01
MO Center= -2.0D+00, 5.0D-01, 4.2D-02, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.536568 6 C s 147 0.429888 6 C s
1 0.170211 1 C s 2 0.136447 1 C s
155 0.052147 6 C s 30 -0.049379 2 C s
31 -0.039427 2 C s 72 -0.034271 3 C s
151 0.034289 6 C s
Vector 9 Occ=2.000000D+00 E=-1.021614D+01
MO Center= 1.2D-01, -6.6D-01, -9.6D-03, r^2= 8.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.562835 4 C s 89 0.450847 4 C s
1 -0.042997 1 C s 97 0.042813 4 C s
93 0.039290 4 C s 2 -0.034221 1 C s
14 -0.027454 1 C s
Vector 10 Occ=2.000000D+00 E=-1.021603D+01
MO Center= -1.5D+00, 1.5D+00, -2.8D-02, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.529175 1 C s 2 0.423965 1 C s
146 -0.174811 6 C s 147 -0.139981 6 C s
30 -0.080738 2 C s 31 -0.064620 2 C s
10 0.051345 1 C s 88 0.048537 4 C s
14 -0.041371 1 C s 89 0.039070 4 C s
Vector 11 Occ=2.000000D+00 E=-9.485378D+00
MO Center= -2.0D+00, -2.3D+00, 1.6D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.612124 7 Cl s 177 0.500743 7 Cl s
176 -0.327278 7 Cl s 175 -0.121773 7 Cl s
Vector 12 Occ=2.000000D+00 E=-7.249850D+00
MO Center= -2.0D+00, -2.3D+00, 1.6D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 1.109832 7 Cl py 181 0.533945 7 Cl px
185 0.300132 7 Cl py 184 0.144395 7 Cl px
183 -0.068458 7 Cl pz 188 0.047534 7 Cl py
Vector 13 Occ=2.000000D+00 E=-7.240205D+00
MO Center= -2.0D+00, -2.3D+00, 1.6D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.231473 7 Cl pz 186 0.332891 7 Cl pz
181 0.063757 7 Cl px 189 0.052047 7 Cl pz
182 0.045288 7 Cl py
Vector 14 Occ=2.000000D+00 E=-7.239789D+00
MO Center= -2.0D+00, -2.3D+00, 1.6D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 1.110559 7 Cl px 182 -0.536623 7 Cl py
184 0.300210 7 Cl px 185 -0.145062 7 Cl py
187 0.046848 7 Cl px 183 -0.037763 7 Cl pz
Vector 15 Occ=2.000000D+00 E=-1.122236D+00
MO Center= 2.6D+00, 1.1D+00, 1.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 0.411392 10 O s 246 0.257188 9 O s
279 0.254564 10 O s 217 0.221304 8 C s
250 0.145634 9 O s 271 -0.138091 10 O s
221 0.100087 8 C s 213 -0.097087 8 C s
270 -0.089587 10 O s 242 -0.087436 9 O s
Vector 16 Occ=2.000000D+00 E=-1.043468D+00
MO Center= 2.7D+00, 6.2D-01, -2.1D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 0.409003 9 O s 275 -0.323942 10 O s
250 0.280001 9 O s 279 -0.200815 10 O s
242 -0.140268 9 O s 271 0.108353 10 O s
219 -0.103554 8 C py 217 0.100386 8 C s
241 -0.091094 9 O s 215 -0.086753 8 C py
Vector 17 Occ=2.000000D+00 E=-9.201494D-01
MO Center= -1.0D+00, -4.5D-01, 4.0D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.322781 7 Cl s 122 0.267751 5 C s
93 0.197208 4 C s 151 0.189305 6 C s
178 -0.183294 7 Cl s 35 0.144865 2 C s
64 0.142541 3 C s 6 0.136591 1 C s
180 0.123308 7 Cl s 126 0.103242 5 C s
Vector 18 Occ=2.000000D+00 E=-8.669601D-01
MO Center= -1.0D+00, -5.4D-01, 4.5D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.479110 7 Cl s 178 -0.270177 7 Cl s
64 -0.205746 3 C s 35 -0.204409 2 C s
180 0.198152 7 Cl s 6 -0.165514 1 C s
177 -0.149708 7 Cl s 196 0.138424 7 Cl s
43 -0.085646 2 C s 122 0.082088 5 C s
Vector 19 Occ=2.000000D+00 E=-7.992798D-01
MO Center= -5.7D-01, 5.4D-01, -1.8D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.265139 6 C s 6 0.254013 1 C s
64 -0.254669 3 C s 93 -0.210571 4 C s
155 0.102316 6 C s 147 -0.099175 6 C s
60 0.094890 3 C s 2 -0.093137 1 C s
68 -0.090737 3 C s 217 -0.091005 8 C s
Vector 20 Occ=2.000000D+00 E=-7.679445D-01
MO Center= -7.4D-01, 9.5D-03, 9.6D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.340847 7 Cl s 35 0.270595 2 C s
122 -0.230875 5 C s 93 -0.212136 4 C s
178 -0.189682 7 Cl s 180 0.155314 7 Cl s
151 -0.121242 6 C s 6 0.116163 1 C s
196 0.110202 7 Cl s 97 -0.106645 4 C s
Vector 21 Occ=2.000000D+00 E=-6.788149D-01
MO Center= 2.5D-01, 5.8D-01, 3.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.246701 8 C s 151 0.229975 6 C s
93 -0.171310 4 C s 64 0.152331 3 C s
246 -0.124736 9 O s 35 -0.122666 2 C s
250 -0.113847 9 O s 123 -0.111032 5 C px
65 0.107014 3 C px 275 -0.098574 10 O s
Vector 22 Occ=2.000000D+00 E=-6.407367D-01
MO Center= -6.3D-01, 6.0D-01, -9.3D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.239376 1 C s 122 -0.207153 5 C s
35 -0.190619 2 C s 93 0.167936 4 C s
153 0.140728 6 C py 179 0.134283 7 Cl s
66 -0.124707 3 C py 300 0.105589 11 H s
10 0.101483 1 C s 149 0.099897 6 C py
Vector 23 Occ=2.000000D+00 E=-6.307029D-01
MO Center= 1.9D+00, 1.1D+00, 3.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.213145 10 O py 278 0.192658 10 O pz
217 -0.151609 8 C s 340 0.151702 15 H s
273 0.145241 10 O py 281 0.138470 10 O py
274 0.131628 10 O pz 339 0.128372 15 H s
282 0.123477 10 O pz 122 -0.117300 5 C s
Vector 24 Occ=2.000000D+00 E=-5.739459D-01
MO Center= 2.9D-02, 5.0D-01, -4.5D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.159027 3 C px 179 -0.152852 7 Cl s
37 0.140869 2 C py 122 0.137323 5 C s
95 -0.126436 4 C py 217 0.124277 8 C s
310 0.116685 12 H s 180 -0.112125 7 Cl s
64 -0.110572 3 C s 61 0.109941 3 C px
Vector 25 Occ=2.000000D+00 E=-5.277079D-01
MO Center= -4.7D-01, 4.8D-01, 4.5D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.174819 6 C px 330 -0.149058 14 H s
217 0.138159 8 C s 6 0.125672 1 C s
148 0.124707 6 C px 122 0.123377 5 C s
329 -0.122211 14 H s 93 -0.111523 4 C s
151 -0.110137 6 C s 94 -0.104427 4 C px
Vector 26 Occ=2.000000D+00 E=-5.119187D-01
MO Center= -3.2D-01, 4.8D-01, -3.5D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.169881 6 C py 66 0.164082 3 C py
123 0.161177 5 C px 36 0.150910 2 C px
7 -0.144021 1 C px 94 -0.138073 4 C px
149 0.117666 6 C py 62 0.116009 3 C py
119 0.113892 5 C px 32 0.106031 2 C px
Vector 27 Occ=2.000000D+00 E=-4.781323D-01
MO Center= -7.8D-01, 3.2D-01, 1.2D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.189987 7 Cl py 8 0.156343 1 C py
64 0.151581 3 C s 182 -0.133150 7 Cl py
151 -0.121450 6 C s 300 0.121797 11 H s
95 0.119894 4 C py 299 0.114772 11 H s
4 0.109862 1 C py 180 -0.106074 7 Cl s
Vector 28 Occ=2.000000D+00 E=-4.737929D-01
MO Center= 2.4D+00, 5.0D-01, -2.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.212445 8 C pz 250 0.192717 9 O s
248 -0.186712 9 O py 246 0.172775 9 O s
247 0.152622 9 O px 277 -0.152061 10 O py
216 0.145468 8 C pz 252 -0.136347 9 O py
244 -0.131540 9 O py 281 -0.131660 10 O py
Vector 29 Occ=2.000000D+00 E=-4.622378D-01
MO Center= -3.2D-01, 2.2D-02, -5.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.190852 7 Cl py 124 -0.156963 5 C py
37 -0.140276 2 C py 182 -0.130340 7 Cl py
190 0.124906 7 Cl px 95 -0.118844 4 C py
180 -0.118864 7 Cl s 300 -0.108421 11 H s
8 -0.106551 1 C py 320 0.104864 13 H s
Vector 30 Occ=2.000000D+00 E=-4.585099D-01
MO Center= 1.7D+00, 3.2D-01, -2.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -0.205897 9 O pz 14 0.198672 1 C s
250 0.171051 9 O s 219 0.161206 8 C py
253 -0.150713 9 O pz 278 -0.151453 10 O pz
245 -0.144114 9 O pz 246 0.132369 9 O s
225 -0.126739 8 C s 282 -0.124103 10 O pz
Vector 31 Occ=2.000000D+00 E=-4.240614D-01
MO Center= 3.2D-01, 5.8D-01, 7.6D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 0.179331 10 O px 280 0.141746 10 O px
130 0.135777 5 C s 192 -0.126179 7 Cl pz
272 0.124492 10 O px 125 -0.123280 5 C pz
248 -0.118503 9 O py 279 0.112260 10 O s
225 0.111597 8 C s 152 0.105356 6 C px
Vector 32 Occ=2.000000D+00 E=-4.210109D-01
MO Center= -4.1D-01, 3.6D-01, 1.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 0.169013 10 O px 192 0.158323 7 Cl pz
125 0.155648 5 C pz 72 -0.140956 3 C s
280 0.130102 10 O px 152 0.124619 6 C px
272 0.117117 10 O px 279 0.117115 10 O s
130 0.108613 5 C s 154 0.104869 6 C pz
Vector 33 Occ=2.000000D+00 E=-3.979050D-01
MO Center= 4.7D-01, 4.4D-01, 2.4D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 0.172395 10 O px 218 -0.149962 8 C px
248 -0.138998 9 O py 280 0.136973 10 O px
94 -0.133317 4 C px 123 0.131698 5 C px
279 0.126865 10 O s 7 0.121901 1 C px
152 -0.121832 6 C px 272 0.120501 10 O px
Vector 34 Occ=2.000000D+00 E=-3.928247D-01
MO Center= -4.8D-01, 3.4D-01, 1.8D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.178229 3 C py 191 -0.172853 7 Cl py
95 -0.162977 4 C py 37 -0.145578 2 C py
153 -0.144159 6 C py 8 0.141487 1 C py
62 0.125585 3 C py 124 0.122099 5 C py
225 0.121566 8 C s 182 0.119637 7 Cl py
Vector 35 Occ=2.000000D+00 E=-3.599472D-01
MO Center= -9.2D-01, -6.0D-01, 8.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.401256 7 Cl pz 183 -0.248487 7 Cl pz
195 0.244026 7 Cl pz 72 0.219351 3 C s
189 0.186282 7 Cl pz 38 -0.156916 2 C pz
67 -0.126652 3 C pz 9 -0.119251 1 C pz
42 -0.118588 2 C pz 14 -0.110891 1 C s
Vector 36 Occ=2.000000D+00 E=-3.420648D-01
MO Center= 2.5D+00, 7.6D-01, -8.0D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.836218 3 C s 14 -0.488484 1 C s
130 -0.370710 5 C s 44 -0.347832 2 C px
278 0.235370 10 O pz 249 -0.231815 9 O pz
282 0.216050 10 O pz 102 -0.206841 4 C px
15 -0.195507 1 C px 277 -0.193193 10 O py
Vector 37 Occ=2.000000D+00 E=-3.333084D-01
MO Center= -1.8D+00, -2.1D+00, 1.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.486485 7 Cl px 193 0.327625 7 Cl px
181 -0.304513 7 Cl px 191 -0.240186 7 Cl py
187 0.231999 7 Cl px 14 -0.209989 1 C s
194 -0.161344 7 Cl py 72 0.152277 3 C s
182 0.150554 7 Cl py 155 0.114789 6 C s
Vector 38 Occ=2.000000D+00 E=-3.065097D-01
MO Center= 1.2D+00, 3.4D-01, -2.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.241847 9 O px 251 0.218631 9 O px
243 0.167330 9 O px 248 0.162036 9 O py
252 0.139409 9 O py 9 -0.132036 1 C pz
154 -0.129304 6 C pz 67 0.114763 3 C pz
96 0.112335 4 C pz 244 0.112824 9 O py
Vector 39 Occ=2.000000D+00 E=-2.881632D-01
MO Center= 7.7D-01, 2.8D-01, -2.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.236720 9 O px 251 0.215715 9 O px
72 -0.174429 3 C s 67 -0.165541 3 C pz
96 -0.163738 4 C pz 243 0.163898 9 O px
154 0.151267 6 C pz 9 0.149654 1 C pz
14 0.131266 1 C s 100 -0.130812 4 C pz
Vector 40 Occ=2.000000D+00 E=-2.771548D-01
MO Center= -9.9D-01, -3.2D-01, 3.6D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.320302 7 Cl pz 195 0.232626 7 Cl pz
38 0.199492 2 C pz 125 -0.200479 5 C pz
183 -0.195165 7 Cl pz 42 0.178327 2 C pz
129 -0.167167 5 C pz 189 0.150096 7 Cl pz
96 -0.134300 4 C pz 34 0.132110 2 C pz
Vector 41 Occ=0.000000D+00 E=-7.264914D-02
MO Center= 1.6D-01, 4.8D-01, -7.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.363864 3 C pz 162 0.327049 6 C pz
158 0.286771 6 C pz 71 0.264040 3 C pz
72 0.231977 3 C s 154 0.205656 6 C pz
46 -0.201082 2 C pz 67 0.200033 3 C pz
130 -0.184100 5 C s 42 -0.181878 2 C pz
Vector 42 Occ=0.000000D+00 E=-5.211326D-02
MO Center= -5.9D-01, 4.9D-01, 5.2D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -0.424447 2 C pz 17 0.411066 1 C pz
133 -0.398836 5 C pz 104 0.346911 4 C pz
13 0.315850 1 C pz 129 -0.313707 5 C pz
100 0.295141 4 C pz 42 -0.292456 2 C pz
125 -0.222734 5 C pz 341 -0.216357 15 H s
Vector 43 Occ=0.000000D+00 E=-2.543330D-02
MO Center= 3.7D-02, 2.3D+00, 6.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 1.687959 8 C s 302 -1.602916 11 H s
132 1.304806 5 C py 15 -1.227506 1 C px
73 -1.224324 3 C px 43 1.184329 2 C s
312 -1.121742 12 H s 130 0.927549 5 C s
196 0.881893 7 Cl s 342 -0.803791 15 H s
Vector 44 Occ=0.000000D+00 E=-6.941655D-03
MO Center= -1.2D+00, 7.9D-01, 5.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -2.534715 7 Cl s 130 2.330265 5 C s
332 -1.666256 14 H s 302 -1.548256 11 H s
72 -1.413453 3 C s 132 -1.275954 5 C py
14 1.160831 1 C s 45 -1.018498 2 C py
160 -1.008366 6 C px 342 0.953083 15 H s
Vector 45 Occ=0.000000D+00 E=-1.022329D-03
MO Center= -1.8D+00, -8.2D-01, 5.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.882424 7 Cl s 132 3.994446 5 C py
72 -2.745244 3 C s 160 -2.001300 6 C px
332 -1.999578 14 H s 131 1.972199 5 C px
225 1.682291 8 C s 16 1.564949 1 C py
302 -1.468821 11 H s 198 1.398431 7 Cl py
Vector 46 Occ=0.000000D+00 E= 6.573512D-03
MO Center= -6.0D-01, 3.6D-01, 2.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.037274 5 C s 72 -3.509570 3 C s
14 -3.052889 1 C s 225 2.713098 8 C s
132 2.654582 5 C py 322 -2.650055 13 H s
196 2.345673 7 Cl s 332 -2.321963 14 H s
312 2.276854 12 H s 160 -2.226539 6 C px
Vector 47 Occ=0.000000D+00 E= 1.354407D-02
MO Center= 5.3D-01, 3.0D-01, -1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.452504 5 C s 14 -3.054646 1 C s
322 -1.629033 13 H s 103 -1.255994 4 C py
196 -1.197925 7 Cl s 302 1.161133 11 H s
312 1.085204 12 H s 161 1.057109 6 C py
74 1.020659 3 C py 45 -0.890625 2 C py
Vector 48 Occ=0.000000D+00 E= 2.183006D-02
MO Center= -2.3D-02, 5.5D-01, -1.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.340737 1 C s 72 -4.803548 3 C s
322 3.469492 13 H s 312 3.405502 12 H s
332 -2.956949 14 H s 103 2.938668 4 C py
132 -2.844185 5 C py 45 -2.564213 2 C py
160 -2.557486 6 C px 196 -2.522452 7 Cl s
Vector 49 Occ=0.000000D+00 E= 3.223342D-02
MO Center= -1.4D+00, 1.4D+00, 1.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 5.736052 11 H s 332 -4.269353 14 H s
14 4.126792 1 C s 312 -4.120566 12 H s
16 -3.940876 1 C py 15 3.414955 1 C px
103 3.269626 4 C py 322 3.142490 13 H s
160 -3.115596 6 C px 72 -3.027914 3 C s
Vector 50 Occ=0.000000D+00 E= 4.281878D-02
MO Center= -5.8D-01, -1.0D-01, -7.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.854252 5 C py 130 -3.378587 5 C s
196 3.367572 7 Cl s 14 -3.151224 1 C s
72 3.104458 3 C s 15 -2.777741 1 C px
159 -2.539470 6 C s 73 -2.285439 3 C px
225 1.890663 8 C s 161 -1.813027 6 C py
Vector 51 Occ=0.000000D+00 E= 4.566052D-02
MO Center= 1.7D-01, 5.2D-01, 5.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.891465 7 Cl s 132 3.873008 5 C py
312 -3.042899 12 H s 131 2.529736 5 C px
225 2.424801 8 C s 72 -2.376017 3 C s
159 -2.057085 6 C s 45 1.896474 2 C py
44 1.559021 2 C px 73 -1.550781 3 C px
Vector 52 Occ=0.000000D+00 E= 5.937999D-02
MO Center= -4.9D-01, -3.4D-01, -5.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.228720 5 C s 312 2.546462 12 H s
72 -2.315546 3 C s 45 -2.192044 2 C py
16 2.171624 1 C py 43 -1.972327 2 C s
302 -1.786357 11 H s 161 1.700389 6 C py
342 -1.484444 15 H s 102 1.428192 4 C px
Vector 53 Occ=0.000000D+00 E= 7.196172D-02
MO Center= -2.8D-01, 5.4D-01, -5.5D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.624545 5 C s 14 -3.143293 1 C s
225 2.870730 8 C s 74 1.668976 3 C py
132 1.665981 5 C py 17 -1.480781 1 C pz
228 1.375444 8 C pz 72 -1.253655 3 C s
103 -1.201812 4 C py 44 -1.187130 2 C px
Vector 54 Occ=0.000000D+00 E= 7.448662D-02
MO Center= 7.0D-01, 3.0D-01, 3.9D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.179733 3 C s 196 -7.818370 7 Cl s
225 -7.757259 8 C s 132 -6.879335 5 C py
159 5.602698 6 C s 131 -4.409779 5 C px
226 3.532839 8 C px 302 3.360314 11 H s
15 3.033425 1 C px 101 3.038613 4 C s
Vector 55 Occ=0.000000D+00 E= 8.111030D-02
MO Center= -2.2D-01, -1.8D-01, 2.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.986122 3 C s 225 -11.282988 8 C s
159 9.912067 6 C s 43 -8.039724 2 C s
73 7.173384 3 C px 130 -6.485115 5 C s
15 4.994238 1 C px 102 -5.005226 4 C px
16 4.937500 1 C py 132 3.927999 5 C py
Vector 56 Occ=0.000000D+00 E= 8.615501D-02
MO Center= 2.2D-01, 1.3D+00, 5.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 13.181037 8 C s 43 10.137140 2 C s
159 -8.452086 6 C s 72 -7.989658 3 C s
14 7.886370 1 C s 161 -7.771200 6 C py
15 -5.703353 1 C px 73 -4.498426 3 C px
312 -4.244771 12 H s 131 4.090701 5 C px
Vector 57 Occ=0.000000D+00 E= 9.091636D-02
MO Center= 3.4D-01, 2.0D-02, -4.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.826074 5 C s 225 7.506136 8 C s
72 -6.517977 3 C s 14 -6.014516 1 C s
102 3.876490 4 C px 73 -3.809098 3 C px
159 -3.736676 6 C s 44 -2.563881 2 C px
312 2.458902 12 H s 228 2.432065 8 C pz
Vector 58 Occ=0.000000D+00 E= 9.709963D-02
MO Center= 3.3D-01, 1.0D+00, -1.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 10.531824 8 C s 159 -7.623600 6 C s
72 -6.951300 3 C s 44 -5.826109 2 C px
226 -4.973439 8 C px 16 -3.737472 1 C py
131 3.606378 5 C px 302 3.341316 11 H s
101 -3.142361 4 C s 161 -3.067697 6 C py
Vector 59 Occ=0.000000D+00 E= 1.021399D-01
MO Center= -1.5D+00, 2.3D+00, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 -8.329028 11 H s 16 7.615228 1 C py
132 5.864965 5 C py 130 4.984540 5 C s
15 -4.276858 1 C px 74 4.179599 3 C py
73 -4.018202 3 C px 14 -3.307217 1 C s
225 2.918414 8 C s 160 -2.732187 6 C px
Vector 60 Occ=0.000000D+00 E= 1.093099D-01
MO Center= -7.7D-01, 1.2D+00, -1.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -21.527273 5 C s 72 19.957884 3 C s
225 -12.188877 8 C s 312 -9.241011 12 H s
45 8.372362 2 C py 160 7.258675 6 C px
196 7.265082 7 Cl s 332 5.748685 14 H s
102 -5.589899 4 C px 159 5.342134 6 C s
Vector 61 Occ=0.000000D+00 E= 1.117660D-01
MO Center= -5.9D-01, -2.0D-01, -2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.918462 3 C s 130 -9.777178 5 C s
225 -9.017218 8 C s 159 5.083191 6 C s
103 -3.466640 4 C py 226 3.236699 8 C px
43 -3.004858 2 C s 332 2.891755 14 H s
160 2.822929 6 C px 131 -2.658049 5 C px
Vector 62 Occ=0.000000D+00 E= 1.167696D-01
MO Center= -1.2D+00, -2.3D-01, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.017783 3 C s 130 -5.451094 5 C s
160 4.541600 6 C px 14 -4.319173 1 C s
332 4.008997 14 H s 103 -3.900597 4 C py
131 -2.957337 5 C px 225 -2.723481 8 C s
162 2.541400 6 C pz 322 -2.333012 13 H s
Vector 63 Occ=0.000000D+00 E= 1.205867D-01
MO Center= -1.8D+00, -5.6D-01, 1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.908648 1 C s 130 -15.709260 5 C s
160 -8.619431 6 C px 196 8.030915 7 Cl s
131 7.711007 5 C px 72 -7.401458 3 C s
161 -7.213852 6 C py 332 -6.806869 14 H s
322 4.970688 13 H s 15 4.858554 1 C px
Vector 64 Occ=0.000000D+00 E= 1.226629D-01
MO Center= 1.7D-01, 2.5D-01, 2.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.508938 3 C s 14 -12.799741 1 C s
15 -6.812293 1 C px 44 -6.196285 2 C px
103 -6.148166 4 C py 130 -5.717552 5 C s
159 -5.616683 6 C s 132 5.459841 5 C py
160 5.481052 6 C px 332 5.193100 14 H s
Vector 65 Occ=0.000000D+00 E= 1.237306D-01
MO Center= -5.7D-01, -3.5D-01, 4.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 8.101358 7 Cl s 225 7.661883 8 C s
14 6.974069 1 C s 72 -6.648918 3 C s
130 -6.544359 5 C s 161 -6.336796 6 C py
132 6.300742 5 C py 131 5.085205 5 C px
103 -4.474372 4 C py 160 -4.317653 6 C px
Vector 66 Occ=0.000000D+00 E= 1.273159D-01
MO Center= -8.8D-01, -3.2D-01, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.069025 1 C s 72 -4.943068 3 C s
44 3.846948 2 C px 225 -3.292459 8 C s
103 -3.209030 4 C py 159 3.036033 6 C s
45 -2.377031 2 C py 102 2.213541 4 C px
322 -1.900284 13 H s 130 -1.628234 5 C s
Vector 67 Occ=0.000000D+00 E= 1.300489D-01
MO Center= 4.8D-01, -8.9D-01, 1.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 34.379392 1 C s 130 -18.972737 5 C s
72 -16.994074 3 C s 103 11.061571 4 C py
322 10.647875 13 H s 44 8.851758 2 C px
132 -8.774927 5 C py 161 -8.808049 6 C py
74 -8.332244 3 C py 73 6.586621 3 C px
Vector 68 Occ=0.000000D+00 E= 1.392232D-01
MO Center= 1.5D-01, 8.6D-01, -1.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -9.876774 1 C py 130 -9.920675 5 C s
14 9.755795 1 C s 43 7.768782 2 C s
161 -7.359722 6 C py 302 7.311497 11 H s
312 -7.148343 12 H s 45 6.296212 2 C py
225 5.662071 8 C s 72 -4.471657 3 C s
Vector 69 Occ=0.000000D+00 E= 1.533208D-01
MO Center= 3.4D-01, 3.4D-01, -9.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.246646 3 C s 130 -15.731330 5 C s
225 -6.762028 8 C s 103 -6.047197 4 C py
15 -5.899836 1 C px 14 -5.465161 1 C s
73 -5.049497 3 C px 102 -3.936172 4 C px
196 3.707412 7 Cl s 227 -3.425830 8 C py
Vector 70 Occ=0.000000D+00 E= 1.583321D-01
MO Center= -6.3D-01, 5.4D-01, -1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.335445 5 C s 72 -11.591239 3 C s
16 8.828107 1 C py 225 8.596480 8 C s
302 -7.769278 11 H s 102 7.573418 4 C px
74 6.410604 3 C py 45 -6.338963 2 C py
14 -6.206868 1 C s 312 5.632192 12 H s
Vector 71 Occ=0.000000D+00 E= 1.596723D-01
MO Center= -2.8D-01, 2.7D-01, 4.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 30.651225 5 C s 14 -16.149100 1 C s
161 14.667736 6 C py 15 11.674035 1 C px
159 9.410727 6 C s 43 -7.762483 2 C s
72 -7.593530 3 C s 102 6.797603 4 C px
196 -6.641829 7 Cl s 225 -6.009321 8 C s
Vector 72 Occ=0.000000D+00 E= 1.684484D-01
MO Center= -5.0D-01, 6.0D-01, -4.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.487958 1 C s 130 -22.211483 5 C s
161 -11.703141 6 C py 196 8.134694 7 Cl s
131 7.408508 5 C px 44 6.588820 2 C px
132 6.213311 5 C py 75 -5.332584 3 C pz
46 4.289629 2 C pz 45 -4.226781 2 C py
Vector 73 Occ=0.000000D+00 E= 1.791561D-01
MO Center= -3.0D-01, 2.7D-01, 2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 21.158999 8 C s 14 -16.669359 1 C s
159 -13.807152 6 C s 44 -13.269144 2 C px
130 7.792644 5 C s 43 7.598076 2 C s
15 -5.988176 1 C px 16 -5.910568 1 C py
226 -5.454196 8 C px 73 -5.273219 3 C px
Vector 74 Occ=0.000000D+00 E= 1.806520D-01
MO Center= -3.5D-01, 6.7D-01, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 22.128984 5 C s 72 -18.872066 3 C s
44 8.979720 2 C px 15 8.638738 1 C px
16 8.552922 1 C py 159 8.455785 6 C s
102 8.004657 4 C px 43 -7.663011 2 C s
225 -6.656111 8 C s 45 -6.462933 2 C py
Vector 75 Occ=0.000000D+00 E= 1.880382D-01
MO Center= -1.3D-01, 1.0D+00, 3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.944113 3 C s 130 -30.219477 5 C s
14 -20.103571 1 C s 102 -15.414240 4 C px
44 -11.622892 2 C px 132 10.831180 5 C py
103 -10.529180 4 C py 45 7.978533 2 C py
196 7.657911 7 Cl s 15 -7.302869 1 C px
Vector 76 Occ=0.000000D+00 E= 1.998964D-01
MO Center= 6.3D-02, 3.4D-01, -1.2D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 54.626677 1 C s 72 -50.969346 3 C s
131 17.611575 5 C px 44 15.730922 2 C px
73 10.105711 3 C px 103 9.907858 4 C py
15 9.586716 1 C px 161 -9.485117 6 C py
74 -8.216666 3 C py 132 -7.225394 5 C py
Vector 77 Occ=0.000000D+00 E= 2.012082D-01
MO Center= -4.6D-01, 2.4D-01, -4.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -28.176035 5 C s 225 -27.425586 8 C s
72 26.373509 3 C s 132 -23.713755 5 C py
196 -23.201836 7 Cl s 14 21.669805 1 C s
73 16.141995 3 C px 159 15.202750 6 C s
102 -11.654097 4 C px 74 -9.596318 3 C py
Vector 78 Occ=0.000000D+00 E= 2.090098D-01
MO Center= 5.3D-01, 5.1D-01, 1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 27.164134 5 C s 14 -24.266077 1 C s
43 -16.510736 2 C s 161 15.203602 6 C py
132 11.815228 5 C py 16 11.413494 1 C py
15 11.163596 1 C px 74 10.249496 3 C py
196 10.104207 7 Cl s 72 -8.116846 3 C s
Vector 79 Occ=0.000000D+00 E= 2.148908D-01
MO Center= -7.1D-01, 7.2D-01, -4.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 31.960044 6 C s 43 -29.014706 2 C s
15 25.628793 1 C px 130 25.293465 5 C s
225 -23.242915 8 C s 73 22.873051 3 C px
72 -17.069055 3 C s 161 16.838237 6 C py
16 15.266069 1 C py 44 14.053210 2 C px
Vector 80 Occ=0.000000D+00 E= 2.383799D-01
MO Center= 2.9D-01, 1.0D+00, -1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -57.268591 8 C s 72 56.039199 3 C s
159 45.475174 6 C s 43 -31.394967 2 C s
73 22.407120 3 C px 16 19.668374 1 C py
161 19.205227 6 C py 15 17.466817 1 C px
44 16.848338 2 C px 130 -15.967270 5 C s
Vector 81 Occ=0.000000D+00 E= 2.454311D-01
MO Center= -1.0D+00, 2.0D-02, -1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 27.160573 1 C s 43 20.859549 2 C s
196 -19.995042 7 Cl s 161 -19.746790 6 C py
72 -16.918076 3 C s 225 14.585827 8 C s
15 -11.058871 1 C px 159 -10.944524 6 C s
132 -10.657035 5 C py 73 -7.142962 3 C px
Vector 82 Occ=0.000000D+00 E= 2.514328D-01
MO Center= -2.7D-01, 3.2D-02, -6.9D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 52.342674 5 C s 14 -30.170995 1 C s
161 17.616643 6 C py 196 -15.629014 7 Cl s
16 13.995365 1 C py 102 13.589979 4 C px
45 -11.503027 2 C py 74 11.403148 3 C py
131 -10.481748 5 C px 72 -9.678070 3 C s
Vector 83 Occ=0.000000D+00 E= 2.565029D-01
MO Center= 2.3D-01, 4.6D-01, -5.3D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 43.365540 8 C s 159 -33.809293 6 C s
73 -20.108749 3 C px 43 19.684071 2 C s
15 -19.313515 1 C px 72 -19.122579 3 C s
44 -18.443366 2 C px 14 -15.135972 1 C s
130 12.903315 5 C s 226 -10.464383 8 C px
Vector 84 Occ=0.000000D+00 E= 2.603567D-01
MO Center= -1.6D-02, 7.2D-01, 1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.730215 3 C s 14 -34.735321 1 C s
44 -14.924596 2 C px 103 -14.852503 4 C py
15 -14.718523 1 C px 131 -14.541943 5 C px
45 11.491213 2 C py 43 11.245720 2 C s
130 -11.268724 5 C s 159 -11.018244 6 C s
Vector 85 Occ=0.000000D+00 E= 2.623111D-01
MO Center= 4.9D-01, 2.7D-01, -2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.438685 5 C s 14 -13.279879 1 C s
72 -7.663236 3 C s 160 -7.676368 6 C px
102 7.080967 4 C px 15 6.686413 1 C px
161 6.537134 6 C py 332 -5.096274 14 H s
225 4.924777 8 C s 302 4.715283 11 H s
Vector 86 Occ=0.000000D+00 E= 2.771689D-01
MO Center= 1.2D+00, 9.3D-01, 2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.552602 3 C s 130 -19.657527 5 C s
159 -17.397562 6 C s 15 -16.282293 1 C px
43 13.782723 2 C s 44 -12.210076 2 C px
73 -11.932453 3 C px 225 10.604576 8 C s
161 -8.365188 6 C py 14 -8.069814 1 C s
Vector 87 Occ=0.000000D+00 E= 2.850417D-01
MO Center= 2.4D+00, 1.7D-01, -8.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.725270 1 C s 225 -15.176474 8 C s
72 -14.918833 3 C s 159 14.981419 6 C s
15 13.732623 1 C px 44 13.198940 2 C px
43 -10.180026 2 C s 73 9.171450 3 C px
196 7.939396 7 Cl s 131 5.732860 5 C px
Vector 88 Occ=0.000000D+00 E= 2.908418D-01
MO Center= 9.6D-01, 1.4D+00, -9.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.248230 1 C py 130 11.375859 5 C s
14 -10.550490 1 C s 45 -9.858689 2 C py
302 -7.851331 11 H s 74 7.615484 3 C py
312 7.283824 12 H s 43 -7.095586 2 C s
196 -4.633613 7 Cl s 72 4.232316 3 C s
Vector 89 Occ=0.000000D+00 E= 2.999038D-01
MO Center= 1.2D+00, 7.1D-01, 4.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 41.127153 3 C s 14 -32.392821 1 C s
44 -13.151875 2 C px 45 10.851045 2 C py
131 -10.543091 5 C px 160 9.220481 6 C px
103 -7.673898 4 C py 130 -7.571465 5 C s
161 6.990087 6 C py 102 -6.477245 4 C px
Vector 90 Occ=0.000000D+00 E= 3.047353D-01
MO Center= 1.8D+00, 8.3D-01, -3.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.585998 1 C s 72 -19.401257 3 C s
131 9.346768 5 C px 130 -8.335309 5 C s
16 -7.872178 1 C py 73 7.479734 3 C px
15 5.664015 1 C px 161 -5.620365 6 C py
302 5.368211 11 H s 101 -4.845175 4 C s
Vector 91 Occ=0.000000D+00 E= 3.117450D-01
MO Center= 2.0D+00, 4.2D-02, -3.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.894573 3 C s 130 -11.035522 5 C s
225 -10.152233 8 C s 73 8.860322 3 C px
159 7.574437 6 C s 43 -6.116558 2 C s
196 5.905723 7 Cl s 160 5.062206 6 C px
15 3.866259 1 C px 45 3.625048 2 C py
Vector 92 Occ=0.000000D+00 E= 3.173098D-01
MO Center= 3.4D-01, 1.4D-01, -7.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.757167 1 C s 72 -21.279705 3 C s
44 15.939863 2 C px 103 14.979098 4 C py
225 -11.354026 8 C s 159 9.410826 6 C s
74 -7.785632 3 C py 196 7.746332 7 Cl s
322 7.751198 13 H s 131 7.494112 5 C px
Vector 93 Occ=0.000000D+00 E= 3.215509D-01
MO Center= -5.0D-02, 8.0D-01, -3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 33.041846 8 C s 159 -26.303876 6 C s
44 -25.156828 2 C px 43 21.892455 2 C s
14 -16.169485 1 C s 16 -14.482468 1 C py
73 -14.355935 3 C px 160 -14.246723 6 C px
15 -12.730392 1 C px 72 10.628769 3 C s
Vector 94 Occ=0.000000D+00 E= 3.331662D-01
MO Center= 1.6D+00, 1.3D-01, -5.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 35.965224 5 C s 72 -29.670096 3 C s
102 19.372661 4 C px 73 -12.983812 3 C px
45 -12.425235 2 C py 225 10.528610 8 C s
74 8.681136 3 C py 312 7.655112 12 H s
322 -6.665107 13 H s 14 -6.503246 1 C s
Vector 95 Occ=0.000000D+00 E= 3.455117D-01
MO Center= 5.6D-01, 7.7D-01, 2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.387898 3 C s 14 -16.586531 1 C s
15 -13.005111 1 C px 103 -10.668723 4 C py
283 -10.526352 10 O s 132 10.082360 5 C py
44 -9.117177 2 C px 221 8.702171 8 C s
16 8.625474 1 C py 302 -8.568419 11 H s
Vector 96 Occ=0.000000D+00 E= 3.591086D-01
MO Center= 1.4D+00, 6.0D-02, -5.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.002399 3 C s 102 -10.130340 4 C px
283 -9.581634 10 O s 130 -9.018123 5 C s
14 -8.007418 1 C s 44 -6.959049 2 C px
73 6.889437 3 C px 227 4.304304 8 C py
39 -3.868674 2 C s 228 3.560487 8 C pz
Vector 97 Occ=0.000000D+00 E= 3.767467D-01
MO Center= 6.9D-01, 2.4D-01, -1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.306473 3 C s 14 -18.019741 1 C s
15 -14.830560 1 C px 130 -13.073003 5 C s
44 -11.512444 2 C px 159 -10.463610 6 C s
43 10.030816 2 C s 73 -9.548524 3 C px
103 -9.495185 4 C py 131 -7.913131 5 C px
Vector 98 Occ=0.000000D+00 E= 3.984317D-01
MO Center= -2.2D-01, 8.7D-01, 3.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.814261 1 C s 73 10.583115 3 C px
130 -8.953257 5 C s 39 6.920880 2 C s
132 -6.491046 5 C py 283 -5.603436 10 O s
102 -5.203565 4 C px 74 -5.117579 3 C py
159 4.404349 6 C s 196 -4.372394 7 Cl s
Vector 99 Occ=0.000000D+00 E= 4.070381D-01
MO Center= -5.3D-01, -3.3D-01, -7.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.361175 3 C s 225 -12.834006 8 C s
130 -8.915001 5 C s 159 7.565094 6 C s
221 5.317877 8 C s 73 5.086348 3 C px
254 -4.577119 9 O s 39 -4.451306 2 C s
43 -4.451932 2 C s 44 3.284732 2 C px
Vector 100 Occ=0.000000D+00 E= 4.106302D-01
MO Center= -2.5D-02, -3.0D-01, -4.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.541588 3 C s 130 -15.069503 5 C s
225 -9.627672 8 C s 102 -6.672292 4 C px
159 6.066406 6 C s 73 5.541376 3 C px
14 4.363271 1 C s 126 3.898706 5 C s
221 -3.565803 8 C s 97 3.463113 4 C s
Vector 101 Occ=0.000000D+00 E= 4.166070D-01
MO Center= -1.4D+00, -1.5D+00, -4.8D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.465756 5 C s 16 4.669943 1 C py
126 -4.395126 5 C s 74 3.778544 3 C py
45 -3.438721 2 C py 75 2.684055 3 C pz
43 -2.619335 2 C s 72 -2.555594 3 C s
227 -2.452208 8 C py 44 2.248709 2 C px
Vector 102 Occ=0.000000D+00 E= 4.277364D-01
MO Center= -7.0D-01, 2.1D-01, 4.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 13.731760 8 C s 14 13.236637 1 C s
72 -12.020129 3 C s 43 10.171563 2 C s
159 -9.421077 6 C s 161 -8.254741 6 C py
16 -6.626949 1 C py 130 -5.948349 5 C s
160 -5.556310 6 C px 15 -5.427454 1 C px
Vector 103 Occ=0.000000D+00 E= 4.389368D-01
MO Center= -3.8D-01, -2.5D-01, 8.0D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.971148 3 C s 103 -4.698025 4 C py
102 -4.050590 4 C px 196 -3.901541 7 Cl s
10 3.750381 1 C s 130 -3.516476 5 C s
14 -3.353185 1 C s 43 3.262272 2 C s
126 3.216454 5 C s 15 -2.878767 1 C px
Vector 104 Occ=0.000000D+00 E= 4.418233D-01
MO Center= -1.4D+00, -1.2D+00, 1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.018137 2 C s 159 -6.851020 6 C s
72 6.805129 3 C s 130 -6.465237 5 C s
225 5.418375 8 C s 73 -5.223845 3 C px
45 5.002506 2 C py 16 -4.491437 1 C py
15 -4.387307 1 C px 44 -4.197986 2 C px
Vector 105 Occ=0.000000D+00 E= 4.442190D-01
MO Center= -1.2D+00, -8.7D-01, 1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.641163 6 C s 72 10.279239 3 C s
225 -9.445466 8 C s 43 -8.978389 2 C s
73 8.381798 3 C px 14 -6.588594 1 C s
103 -6.079719 4 C py 161 5.727874 6 C py
15 5.133375 1 C px 16 4.830537 1 C py
Vector 106 Occ=0.000000D+00 E= 4.523441D-01
MO Center= -1.0D+00, -4.5D-01, 1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.038951 3 C s 73 -8.810814 3 C px
14 -7.682857 1 C s 43 6.413713 2 C s
159 -5.485466 6 C s 39 -4.828294 2 C s
283 4.354834 10 O s 131 -4.003576 5 C px
15 -3.731308 1 C px 45 3.568390 2 C py
Vector 107 Occ=0.000000D+00 E= 4.626456D-01
MO Center= -6.6D-01, -7.5D-01, 1.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.128595 5 C s 72 -15.973856 3 C s
97 10.029217 4 C s 196 -9.708890 7 Cl s
14 -8.987123 1 C s 132 -8.344098 5 C py
161 7.845619 6 C py 102 6.828423 4 C px
103 6.615109 4 C py 131 -5.617845 5 C px
Vector 108 Occ=0.000000D+00 E= 4.704803D-01
MO Center= -9.9D-01, 2.0D-01, -2.7D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.900650 3 C s 130 -11.621900 5 C s
14 -8.289298 1 C s 225 -7.011892 8 C s
155 -6.807398 6 C s 132 5.974152 5 C py
10 5.635547 1 C s 196 5.634882 7 Cl s
102 -4.915425 4 C px 159 4.916864 6 C s
Vector 109 Occ=0.000000D+00 E= 4.823158D-01
MO Center= -7.7D-01, 9.3D-02, 8.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.562485 6 C s 225 -14.597472 8 C s
43 -12.566794 2 C s 130 10.809155 5 C s
161 9.489389 6 C py 15 8.820081 1 C px
16 7.427791 1 C py 44 7.366417 2 C px
221 -6.603013 8 C s 14 -6.491903 1 C s
Vector 110 Occ=0.000000D+00 E= 4.879511D-01
MO Center= -3.4D-01, -1.4D-01, -9.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.243989 3 C s 130 -18.709926 5 C s
102 -11.425877 4 C px 225 -10.346938 8 C s
73 9.238544 3 C px 97 7.848824 4 C s
221 -7.464146 8 C s 132 -5.697819 5 C py
159 5.514708 6 C s 69 5.441011 3 C px
Vector 111 Occ=0.000000D+00 E= 4.951287D-01
MO Center= -2.4D-02, 4.1D-01, 3.1D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.245068 3 C s 225 -13.568024 8 C s
221 -13.070786 8 C s 159 8.216235 6 C s
130 -7.814590 5 C s 131 -7.287423 5 C px
132 -6.170162 5 C py 39 5.286888 2 C s
196 -5.272114 7 Cl s 43 -4.938041 2 C s
Vector 112 Occ=0.000000D+00 E= 5.015925D-01
MO Center= -9.2D-01, 1.1D+00, 7.4D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.125077 3 C s 14 -5.855566 1 C s
131 -5.651190 5 C px 225 -5.553828 8 C s
130 -5.479701 5 C s 196 -4.486173 7 Cl s
126 3.696182 5 C s 132 -3.712236 5 C py
341 -2.549791 15 H s 283 2.322103 10 O s
Vector 113 Occ=0.000000D+00 E= 5.217756D-01
MO Center= -7.6D-01, -7.1D-01, 6.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 34.046828 3 C s 130 -21.634552 5 C s
196 -19.632497 7 Cl s 132 -15.505898 5 C py
126 12.015203 5 C s 131 -11.362087 5 C px
225 -11.149462 8 C s 43 7.520918 2 C s
102 -6.443180 4 C px 16 -6.210328 1 C py
Vector 114 Occ=0.000000D+00 E= 5.266657D-01
MO Center= -4.0D-01, 2.6D-02, 1.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -7.739687 7 Cl s 14 7.240773 1 C s
132 -6.006965 5 C py 72 -3.995746 3 C s
126 4.002944 5 C s 161 -3.904286 6 C py
43 3.729860 2 C s 16 -3.535260 1 C py
68 3.251707 3 C s 103 2.837754 4 C py
Vector 115 Occ=0.000000D+00 E= 5.364786D-01
MO Center= -6.9D-02, 8.4D-01, -1.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.561455 3 C s 225 -13.357091 8 C s
159 9.396062 6 C s 14 -8.811806 1 C s
161 6.253885 6 C py 43 -5.546299 2 C s
131 -4.775753 5 C px 16 4.143771 1 C py
221 -4.143340 8 C s 15 3.825400 1 C px
Vector 116 Occ=0.000000D+00 E= 5.489720D-01
MO Center= 8.2D-01, 1.3D+00, 6.0D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
341 7.206303 15 H s 225 5.514330 8 C s
44 -5.398390 2 C px 130 -5.120273 5 C s
283 -4.456528 10 O s 39 4.390985 2 C s
159 -4.026069 6 C s 102 -2.976639 4 C px
15 -2.848369 1 C px 126 -2.850528 5 C s
Vector 117 Occ=0.000000D+00 E= 5.629987D-01
MO Center= 1.3D-01, 5.3D-01, 1.0D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -12.948264 3 C s 68 12.452801 3 C s
225 11.567607 8 C s 43 10.831594 2 C s
14 10.507812 1 C s 159 -10.270944 6 C s
196 -9.991928 7 Cl s 39 -9.857461 2 C s
132 -8.099698 5 C py 161 -7.546929 6 C py
Vector 118 Occ=0.000000D+00 E= 5.673199D-01
MO Center= 4.6D-01, 4.7D-01, -3.6D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.846886 3 C s 14 -14.484125 1 C s
130 -12.561293 5 C s 10 10.830628 1 C s
68 -9.385090 3 C s 15 -8.609333 1 C px
155 -8.512432 6 C s 44 -7.902111 2 C px
45 7.237003 2 C py 159 -6.726698 6 C s
Vector 119 Occ=0.000000D+00 E= 5.699455D-01
MO Center= 1.8D-01, 5.5D-02, -1.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 6.935488 8 C s 159 -4.296103 6 C s
16 -4.153836 1 C py 72 -3.738709 3 C s
44 -3.448747 2 C px 254 -3.289382 9 O s
45 3.049944 2 C py 97 2.966517 4 C s
226 -2.597772 8 C px 43 2.324346 2 C s
Vector 120 Occ=0.000000D+00 E= 5.839458D-01
MO Center= -9.6D-01, 9.6D-01, 2.0D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.561343 1 C s 130 6.006860 5 C s
72 -3.901952 3 C s 155 -3.608646 6 C s
16 3.371603 1 C py 301 -3.063026 11 H s
221 3.036865 8 C s 39 -2.457964 2 C s
102 2.460377 4 C px 311 2.228063 12 H s
Vector 121 Occ=0.000000D+00 E= 5.925960D-01
MO Center= 8.9D-02, 7.2D-01, 1.7D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.966103 1 C s 130 -12.198844 5 C s
196 11.675033 7 Cl s 221 10.018937 8 C s
39 7.754891 2 C s 155 7.445607 6 C s
44 7.404390 2 C px 10 -6.606898 1 C s
131 5.894464 5 C px 132 5.917053 5 C py
Vector 122 Occ=0.000000D+00 E= 6.020450D-01
MO Center= -9.8D-01, 1.3D+00, -4.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.236207 5 C s 14 -12.449956 1 C s
10 11.770664 1 C s 16 10.103101 1 C py
43 -8.792910 2 C s 159 8.410220 6 C s
161 7.619151 6 C py 225 -7.236801 8 C s
155 -6.834241 6 C s 72 5.296248 3 C s
Vector 123 Occ=0.000000D+00 E= 6.086055D-01
MO Center= -1.0D+00, 7.3D-01, -2.0D-04, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.274469 3 C s 130 -8.682389 5 C s
14 -7.853838 1 C s 225 -7.457258 8 C s
39 -6.768321 2 C s 16 -5.984594 1 C py
131 -5.613948 5 C px 161 5.339551 6 C py
132 -5.158138 5 C py 180 -4.393053 7 Cl s
Vector 124 Occ=0.000000D+00 E= 6.167894D-01
MO Center= -1.4D-01, 4.2D-02, -1.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.997364 3 C s 225 -16.451868 8 C s
130 -15.037547 5 C s 159 11.694581 6 C s
102 -10.065177 4 C px 155 -9.794996 6 C s
73 9.641697 3 C px 39 8.063420 2 C s
126 7.109371 5 C s 43 -5.796059 2 C s
Vector 125 Occ=0.000000D+00 E= 6.263621D-01
MO Center= -2.9D-02, 1.1D+00, -2.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.182527 5 C s 15 11.331121 1 C px
43 -10.249158 2 C s 159 9.513212 6 C s
161 8.616321 6 C py 14 -7.530383 1 C s
45 -7.300455 2 C py 73 5.823380 3 C px
225 -5.754623 8 C s 311 4.658917 12 H s
Vector 126 Occ=0.000000D+00 E= 6.362944D-01
MO Center= -1.0D+00, -5.7D-01, 5.4D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 18.444681 7 Cl s 43 -11.813379 2 C s
132 11.069622 5 C py 180 -9.022147 7 Cl s
159 8.857305 6 C s 225 -8.103350 8 C s
15 7.260367 1 C px 73 6.543809 3 C px
161 6.269223 6 C py 221 6.232297 8 C s
Vector 127 Occ=0.000000D+00 E= 6.408577D-01
MO Center= -5.4D-01, 9.7D-02, 4.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.788700 1 C s 130 -20.142883 5 C s
225 -15.726744 8 C s 126 12.555590 5 C s
10 -11.380517 1 C s 73 10.253717 3 C px
159 10.121254 6 C s 44 9.518955 2 C px
74 -8.959173 3 C py 15 7.971752 1 C px
Vector 128 Occ=0.000000D+00 E= 6.435422D-01
MO Center= -5.0D-01, 6.5D-01, 6.2D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -8.208315 5 C s 14 7.855338 1 C s
225 -7.563013 8 C s 196 -6.181590 7 Cl s
72 6.098068 3 C s 132 -5.589301 5 C py
10 -5.423084 1 C s 73 5.178017 3 C px
159 4.977952 6 C s 126 4.568761 5 C s
Vector 129 Occ=0.000000D+00 E= 6.495240D-01
MO Center= -8.2D-01, 3.7D-01, -4.2D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 35.633647 3 C s 130 -19.361943 5 C s
160 12.409564 6 C px 225 -10.340355 8 C s
14 -10.277522 1 C s 131 -9.194748 5 C px
45 8.249111 2 C py 15 -7.078424 1 C px
103 -6.029806 4 C py 332 5.474216 14 H s
Vector 130 Occ=0.000000D+00 E= 6.631177D-01
MO Center= 2.9D-02, 7.5D-02, -1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.949517 1 C s 132 -11.236680 5 C py
103 10.542640 4 C py 73 9.686799 3 C px
72 -8.646158 3 C s 130 -8.520750 5 C s
221 8.218199 8 C s 74 -8.055896 3 C py
15 7.156250 1 C px 225 -7.184113 8 C s
Vector 131 Occ=0.000000D+00 E= 6.667764D-01
MO Center= -8.8D-01, 6.2D-02, 3.7D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.202549 3 C s 14 -21.598826 1 C s
225 -17.871940 8 C s 159 14.250090 6 C s
155 -12.886644 6 C s 43 -12.599485 2 C s
160 11.695422 6 C px 161 11.212002 6 C py
103 -10.668812 4 C py 131 -9.162106 5 C px
Vector 132 Occ=0.000000D+00 E= 6.745608D-01
MO Center= 1.8D-02, 4.9D-01, 4.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.546847 5 C s 225 11.720825 8 C s
14 -10.909952 1 C s 73 -10.033925 3 C px
159 -8.549590 6 C s 74 8.035089 3 C py
45 -7.890957 2 C py 15 -7.465103 1 C px
16 6.822974 1 C py 155 6.402769 6 C s
Vector 133 Occ=0.000000D+00 E= 6.871025D-01
MO Center= -1.2D-01, 3.2D-01, 7.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 13.116086 7 Cl s 130 -9.976795 5 C s
221 -9.008620 8 C s 97 -8.006476 4 C s
45 7.196776 2 C py 39 6.890504 2 C s
132 6.489731 5 C py 10 6.142265 1 C s
225 -6.006755 8 C s 312 -4.883379 12 H s
Vector 134 Occ=0.000000D+00 E= 6.955925D-01
MO Center= 5.1D-01, 1.8D-01, -2.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.409605 1 C s 130 -11.362813 5 C s
225 -10.105482 8 C s 44 8.597593 2 C px
221 -6.999485 8 C s 159 6.486234 6 C s
254 5.865764 9 O s 74 -5.479494 3 C py
73 5.383649 3 C px 103 5.325294 4 C py
Vector 135 Occ=0.000000D+00 E= 7.199139D-01
MO Center= -2.7D-01, 3.1D-01, -3.2D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.926531 3 C s 97 8.869976 4 C s
14 -7.915157 1 C s 196 -6.944246 7 Cl s
44 -6.416455 2 C px 225 5.820388 8 C s
15 -5.440426 1 C px 155 5.301115 6 C s
68 -4.919248 3 C s 221 4.908819 8 C s
Vector 136 Occ=0.000000D+00 E= 7.253481D-01
MO Center= 9.1D-01, 6.9D-01, -8.3D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.421840 3 C s 39 9.601094 2 C s
69 9.016759 3 C px 14 -7.720009 1 C s
222 7.745061 8 C px 221 -4.921149 8 C s
44 -4.834552 2 C px 41 -4.684783 2 C py
225 4.580366 8 C s 15 -4.378520 1 C px
Vector 137 Occ=0.000000D+00 E= 7.366716D-01
MO Center= -2.9D-01, 1.8D-01, 7.1D-03, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.803589 1 C s 97 -5.947119 4 C s
126 5.969665 5 C s 68 5.896217 3 C s
155 -4.911768 6 C s 39 -4.746162 2 C s
225 -4.179476 8 C s 130 -4.130795 5 C s
16 -4.072197 1 C py 283 3.988532 10 O s
Vector 138 Occ=0.000000D+00 E= 7.483334D-01
MO Center= -5.0D-01, 6.1D-01, 3.4D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.593876 5 C s 97 -11.515766 4 C s
16 -9.141675 1 C py 225 9.016294 8 C s
43 8.323582 2 C s 68 8.313061 3 C s
159 -7.494066 6 C s 155 -6.993222 6 C s
10 6.948997 1 C s 39 -6.766781 2 C s
Vector 139 Occ=0.000000D+00 E= 7.587147D-01
MO Center= -7.1D-01, 5.5D-02, -8.4D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.297144 5 C s 10 7.103640 1 C s
14 -6.441239 1 C s 39 -6.340257 2 C s
225 5.533580 8 C s 155 -5.439714 6 C s
43 5.168928 2 C s 73 -4.781887 3 C px
159 -4.173294 6 C s 44 -4.035194 2 C px
Vector 140 Occ=0.000000D+00 E= 7.912840D-01
MO Center= -1.2D+00, 2.3D-01, -1.2D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.351682 5 C s 159 10.560503 6 C s
43 -9.510796 2 C s 225 -9.254686 8 C s
157 -8.532550 6 C py 161 8.033643 6 C py
15 7.099633 1 C px 11 -7.024839 1 C px
14 -6.258155 1 C s 70 6.259574 3 C py
Vector 141 Occ=0.000000D+00 E= 8.010716D-01
MO Center= 8.9D-01, 9.0D-01, 1.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.179164 2 C s 70 -11.488816 3 C py
97 -10.904492 4 C s 14 9.366426 1 C s
72 -6.568506 3 C s 99 -5.350588 4 C py
155 -4.376199 6 C s 223 3.960767 8 C py
10 -3.845621 1 C s 73 3.859388 3 C px
Vector 142 Occ=0.000000D+00 E= 8.111279D-01
MO Center= 3.8D-01, 6.2D-01, 1.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -7.175904 8 C s 68 6.898802 3 C s
14 -5.212353 1 C s 69 4.298406 3 C px
72 3.709525 3 C s 222 3.454604 8 C px
156 3.316812 6 C px 10 -3.285872 1 C s
127 3.162998 5 C px 98 3.043622 4 C px
Vector 143 Occ=0.000000D+00 E= 8.578938D-01
MO Center= -2.2D-01, 4.1D-01, 3.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.932160 3 C s 39 -7.424550 2 C s
70 6.815180 3 C py 98 4.503157 4 C px
41 4.305753 2 C py 127 4.213884 5 C px
72 3.818685 3 C s 40 -3.737934 2 C px
97 -3.659905 4 C s 221 -3.619073 8 C s
Vector 144 Occ=0.000000D+00 E= 8.716269D-01
MO Center= 6.1D-01, 4.6D-01, -9.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.030659 3 C s 97 -9.583230 4 C s
225 -5.850589 8 C s 70 -5.605503 3 C py
159 5.483239 6 C s 72 4.735381 3 C s
99 -4.732136 4 C py 64 -3.087216 3 C s
196 -3.026628 7 Cl s 44 2.928455 2 C px
Vector 145 Occ=0.000000D+00 E= 8.757161D-01
MO Center= 3.2D-01, 5.1D-01, 6.8D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.086562 4 C s 69 5.986833 3 C px
225 5.256383 8 C s 68 -4.630106 3 C s
130 -3.479938 5 C s 102 -3.432725 4 C px
159 -3.405953 6 C s 39 3.335826 2 C s
283 -3.217332 10 O s 44 -2.956256 2 C px
Vector 146 Occ=0.000000D+00 E= 8.808597D-01
MO Center= 5.1D-01, 8.0D-01, -9.4D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.809091 5 C s 98 6.917867 4 C px
70 6.233779 3 C py 40 -5.925295 2 C px
283 -5.934334 10 O s 73 5.811530 3 C px
14 5.518426 1 C s 39 -5.533274 2 C s
225 -5.418992 8 C s 159 5.176094 6 C s
Vector 147 Occ=0.000000D+00 E= 9.105892D-01
MO Center= -1.1D+00, -1.0D+00, 8.6D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 8.425780 5 C px 180 7.888151 7 Cl s
97 -6.781040 4 C s 155 4.411085 6 C s
72 4.206266 3 C s 99 3.599258 4 C py
98 3.214515 4 C px 179 -2.799851 7 Cl s
41 2.470191 2 C py 39 -2.396943 2 C s
Vector 148 Occ=0.000000D+00 E= 9.221665D-01
MO Center= -9.6D-01, -8.6D-01, 1.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.482444 4 C s 155 -9.001875 6 C s
180 7.576199 7 Cl s 128 6.831631 5 C py
127 -6.642412 5 C px 225 -6.174745 8 C s
39 -5.252790 2 C s 159 4.789174 6 C s
72 4.364127 3 C s 157 4.007741 6 C py
Vector 149 Occ=0.000000D+00 E= 9.486977D-01
MO Center= 2.5D-01, 7.3D-01, 4.8D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -6.976665 6 C s 10 6.660857 1 C s
14 6.079277 1 C s 156 -5.095926 6 C px
126 4.795313 5 C s 12 -4.314613 1 C py
72 -4.020105 3 C s 70 -3.915553 3 C py
73 3.625073 3 C px 97 -3.554381 4 C s
Vector 150 Occ=0.000000D+00 E= 9.572275D-01
MO Center= 1.9D-01, 6.9D-01, 1.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 6.184814 8 C s 283 -4.394316 10 O s
39 -3.412047 2 C s 72 -3.147865 3 C s
10 2.651812 1 C s 254 -2.498904 9 O s
341 2.114603 15 H s 155 -1.959986 6 C s
14 1.918520 1 C s 70 1.855937 3 C py
Vector 151 Occ=0.000000D+00 E= 9.882434D-01
MO Center= 2.2D-01, 7.6D-01, 7.4D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.892600 4 C s 283 5.703267 10 O s
39 -4.685777 2 C s 155 -4.002769 6 C s
70 3.854732 3 C py 221 -3.789758 8 C s
10 3.215106 1 C s 41 2.973442 2 C py
12 -2.887308 1 C py 127 -2.860701 5 C px
Vector 152 Occ=0.000000D+00 E= 9.943842D-01
MO Center= -3.8D-01, 3.1D-01, -9.2D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.760524 4 C s 130 -8.093957 5 C s
128 -6.699060 5 C py 180 -5.997548 7 Cl s
72 5.835775 3 C s 126 -5.791624 5 C s
127 -5.589863 5 C px 99 5.116391 4 C py
221 -3.758332 8 C s 98 -3.583114 4 C px
Vector 153 Occ=0.000000D+00 E= 1.005208D+00
MO Center= 6.6D-01, 8.1D-01, 1.9D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -10.690344 2 C s 10 10.557828 1 C s
155 -9.249155 6 C s 68 5.052128 3 C s
97 4.997979 4 C s 12 -4.945620 1 C py
41 4.675659 2 C py 127 -4.620991 5 C px
11 3.908982 1 C px 130 -3.925502 5 C s
Vector 154 Occ=0.000000D+00 E= 1.017861D+00
MO Center= 1.1D+00, 1.0D+00, 1.5D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 -3.804751 5 C px 126 -3.688009 5 C s
97 3.627132 4 C s 130 -3.040684 5 C s
180 -2.534141 7 Cl s 128 -2.410446 5 C py
14 2.384005 1 C s 159 -2.380185 6 C s
254 2.316246 9 O s 225 2.258159 8 C s
Vector 155 Occ=0.000000D+00 E= 1.035773D+00
MO Center= -5.9D-01, 7.5D-01, -1.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.544651 7 Cl s 132 4.045724 5 C py
126 -3.738416 5 C s 14 -3.483574 1 C s
10 -3.425843 1 C s 68 -2.921655 3 C s
39 -2.599266 2 C s 97 -2.344014 4 C s
157 -2.318395 6 C py 12 2.036024 1 C py
Vector 156 Occ=0.000000D+00 E= 1.041169D+00
MO Center= 3.2D-01, 4.7D-01, 4.6D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 6.407384 8 C s 69 -5.405855 3 C px
68 -4.785107 3 C s 155 3.709800 6 C s
279 -3.715335 10 O s 73 -3.054526 3 C px
70 -2.952325 3 C py 250 -2.717981 9 O s
130 2.671689 5 C s 14 -2.441974 1 C s
Vector 157 Occ=0.000000D+00 E= 1.051701D+00
MO Center= 1.4D-01, 4.7D-01, -1.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 9.735756 8 C s 69 -8.412547 3 C px
97 -5.680134 4 C s 155 3.860837 6 C s
222 -3.483671 8 C px 159 -3.351651 6 C s
43 2.736996 2 C s 98 2.745522 4 C px
225 2.448976 8 C s 73 -2.422445 3 C px
Vector 158 Occ=0.000000D+00 E= 1.066320D+00
MO Center= 2.4D-01, 1.0D+00, 7.1D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.918640 6 C s 225 -7.230263 8 C s
97 6.809830 4 C s 70 5.811462 3 C py
159 4.464572 6 C s 283 4.415445 10 O s
99 4.349846 4 C py 72 4.267921 3 C s
128 -4.276883 5 C py 279 -4.276682 10 O s
Vector 159 Occ=0.000000D+00 E= 1.082637D+00
MO Center= 1.5D+00, 8.0D-01, -1.0D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.933995 2 C s 72 12.370690 3 C s
10 -10.369699 1 C s 68 -7.993890 3 C s
14 -7.591545 1 C s 44 -7.272880 2 C px
69 6.665601 3 C px 41 -6.359087 2 C py
130 -6.332540 5 C s 155 5.825962 6 C s
Vector 160 Occ=0.000000D+00 E= 1.091088D+00
MO Center= 7.5D-01, 5.4D-01, 3.9D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.509392 6 C s 10 -7.394376 1 C s
279 6.718104 10 O s 39 6.671643 2 C s
156 5.248955 6 C px 126 -5.111298 5 C s
283 -4.593375 10 O s 221 4.364727 8 C s
128 -4.082062 5 C py 225 3.516035 8 C s
Vector 161 Occ=0.000000D+00 E= 1.105628D+00
MO Center= 1.4D+00, 1.2D+00, 2.3D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.581605 2 C s 72 -12.377322 3 C s
68 -9.961214 3 C s 155 6.277323 6 C s
41 -6.236600 2 C py 14 6.122901 1 C s
70 -5.732181 3 C py 130 4.742155 5 C s
102 3.857900 4 C px 69 3.835070 3 C px
Vector 162 Occ=0.000000D+00 E= 1.114246D+00
MO Center= 8.3D-01, 5.5D-01, -1.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.069133 3 C s 155 14.961565 6 C s
39 12.303122 2 C s 130 -12.063339 5 C s
225 -11.141082 8 C s 126 -8.828099 5 C s
68 -8.041487 3 C s 10 -7.697573 1 C s
159 7.083383 6 C s 128 -6.314659 5 C py
Vector 163 Occ=0.000000D+00 E= 1.128370D+00
MO Center= 2.9D+00, 6.2D-01, -4.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.400991 3 C s 97 -6.328631 4 C s
254 -6.140692 9 O s 130 -5.606158 5 C s
283 4.943566 10 O s 68 4.684915 3 C s
225 -4.628198 8 C s 227 -4.126680 8 C py
126 3.348237 5 C s 10 3.201840 1 C s
Vector 164 Occ=0.000000D+00 E= 1.136549D+00
MO Center= 5.1D-01, 8.0D-01, -2.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.064901 1 C s 72 -7.198290 3 C s
155 -6.951330 6 C s 39 -6.746258 2 C s
68 5.028246 3 C s 225 4.650979 8 C s
40 4.610038 2 C px 156 -3.918081 6 C px
130 3.758529 5 C s 157 -3.645319 6 C py
Vector 165 Occ=0.000000D+00 E= 1.156852D+00
MO Center= -5.4D-01, 2.1D-01, 1.4D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 34.623147 4 C s 10 -29.632822 1 C s
126 -22.848054 5 C s 39 21.459062 2 C s
155 19.217693 6 C s 68 -18.458209 3 C s
69 11.675724 3 C px 14 11.617303 1 C s
12 10.404418 1 C py 98 -10.399453 4 C px
Vector 166 Occ=0.000000D+00 E= 1.161280D+00
MO Center= 1.7D-01, 4.0D-01, -5.8D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 25.396836 2 C s 97 25.209572 4 C s
155 25.287631 6 C s 68 -21.897802 3 C s
69 20.707432 3 C px 126 -20.011083 5 C s
10 -18.889146 1 C s 221 -15.029856 8 C s
99 13.045123 4 C py 41 -11.701169 2 C py
Vector 167 Occ=0.000000D+00 E= 1.172548D+00
MO Center= 8.1D-01, 5.4D-01, -7.5D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.024347 2 C s 126 -10.862114 5 C s
72 -8.200544 3 C s 130 6.821826 5 C s
70 -6.368833 3 C py 41 -6.000601 2 C py
98 -5.997463 4 C px 68 -4.716739 3 C s
69 4.207316 3 C px 10 -3.619011 1 C s
Vector 168 Occ=0.000000D+00 E= 1.184396D+00
MO Center= 4.1D-01, 2.2D-01, -6.3D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.193820 1 C s 98 -4.716883 4 C px
157 -4.543707 6 C py 68 4.375094 3 C s
99 -4.122835 4 C py 72 3.719341 3 C s
126 -3.716706 5 C s 14 -3.627925 1 C s
40 3.201787 2 C px 12 -3.151792 1 C py
Vector 169 Occ=0.000000D+00 E= 1.193002D+00
MO Center= 5.9D-01, 3.4D-01, -5.2D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 24.824058 5 C s 97 -18.068509 4 C s
68 16.789651 3 C s 39 -16.572435 2 C s
72 15.379249 3 C s 10 12.894057 1 C s
155 -12.404732 6 C s 221 -9.311529 8 C s
128 7.506417 5 C py 41 6.851087 2 C py
Vector 170 Occ=0.000000D+00 E= 1.205086D+00
MO Center= 9.9D-01, 7.4D-01, -4.3D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 25.136617 3 C s 155 -22.155360 6 C s
10 21.565492 1 C s 126 16.611504 5 C s
97 -12.403937 4 C s 39 -11.786083 2 C s
156 -9.922269 6 C px 221 -8.391092 8 C s
128 7.702619 5 C py 12 -7.088591 1 C py
Vector 171 Occ=0.000000D+00 E= 1.223675D+00
MO Center= 9.2D-01, 7.6D-01, -1.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -9.077822 8 C s 250 -8.426383 9 O s
72 8.293313 3 C s 159 5.785208 6 C s
14 -5.198422 1 C s 222 4.602620 8 C px
131 -4.516263 5 C px 161 4.458133 6 C py
43 -4.177072 2 C s 155 3.938766 6 C s
Vector 172 Occ=0.000000D+00 E= 1.239232D+00
MO Center= 6.5D-01, 3.9D-01, -3.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.101781 3 C s 130 -9.323122 5 C s
221 -7.384252 8 C s 39 -6.586017 2 C s
126 5.921736 5 C s 131 -5.674939 5 C px
14 -5.369643 1 C s 10 5.215911 1 C s
11 5.021426 1 C px 225 -4.786304 8 C s
Vector 173 Occ=0.000000D+00 E= 1.252400D+00
MO Center= -1.1D-01, 6.1D-01, -7.1D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -8.686890 6 C s 39 8.190265 2 C s
14 -5.362121 1 C s 43 -4.257445 2 C s
11 -4.128653 1 C px 221 -3.717178 8 C s
159 3.531967 6 C s 132 3.376851 5 C py
157 -3.101115 6 C py 130 2.901897 5 C s
Vector 174 Occ=0.000000D+00 E= 1.286288D+00
MO Center= 9.2D-03, 1.0D+00, -5.0D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.592795 6 C s 225 -13.453138 8 C s
43 -10.546014 2 C s 11 -9.256730 1 C px
39 8.608975 2 C s 15 8.481782 1 C px
40 -7.836134 2 C px 130 7.509424 5 C s
16 7.052281 1 C py 157 -6.968650 6 C py
Vector 175 Occ=0.000000D+00 E= 1.287316D+00
MO Center= -1.1D+00, 8.2D-01, 7.3D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 15.926997 5 C s 130 -8.981399 5 C s
10 -8.240446 1 C s 14 7.859188 1 C s
97 -6.944478 4 C s 157 4.998687 6 C py
128 4.683381 5 C py 39 4.323614 2 C s
72 4.200606 3 C s 225 -3.935106 8 C s
Vector 176 Occ=0.000000D+00 E= 1.301143D+00
MO Center= 1.6D-01, 8.6D-01, -1.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -17.368891 3 C s 68 16.685570 3 C s
97 -12.468571 4 C s 14 10.583318 1 C s
10 -6.070029 1 C s 99 -5.458168 4 C py
102 5.415222 4 C px 250 -5.282891 9 O s
130 4.917055 5 C s 39 -4.560177 2 C s
Vector 177 Occ=0.000000D+00 E= 1.309398D+00
MO Center= -1.4D-01, 9.7D-01, -7.0D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 10.760754 8 C s 68 -9.707500 3 C s
10 -7.760552 1 C s 97 5.114077 4 C s
157 4.329453 6 C py 12 3.870209 1 C py
155 3.244989 6 C s 130 -3.118567 5 C s
127 -2.748720 5 C px 14 2.434415 1 C s
Vector 178 Occ=0.000000D+00 E= 1.320259D+00
MO Center= 2.4D-02, 1.1D+00, 1.3D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 15.465303 1 C s 72 11.668779 3 C s
14 -9.396700 1 C s 40 8.785552 2 C px
68 -6.228302 3 C s 39 -5.924147 2 C s
45 5.594552 2 C py 11 5.348429 1 C px
15 -4.359938 1 C px 159 -4.167294 6 C s
Vector 179 Occ=0.000000D+00 E= 1.330424D+00
MO Center= -8.6D-02, 5.8D-01, 6.4D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.258498 1 C s 68 -7.003558 3 C s
221 5.882771 8 C s 14 -5.336842 1 C s
157 -4.502475 6 C py 127 4.428698 5 C px
130 4.292430 5 C s 126 -4.117272 5 C s
155 2.880509 6 C s 70 -2.724469 3 C py
Vector 180 Occ=0.000000D+00 E= 1.336074D+00
MO Center= 1.3D-01, 3.7D-01, 1.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.559042 5 C s 72 9.579120 3 C s
68 -9.502268 3 C s 130 -6.648899 5 C s
69 -6.068394 3 C px 155 -5.753067 6 C s
98 4.351916 4 C px 225 -3.939469 8 C s
97 -3.855779 4 C s 222 -3.608478 8 C px
Vector 181 Occ=0.000000D+00 E= 1.340164D+00
MO Center= -9.6D-01, 2.2D-01, -1.1D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.050238 5 C s 68 -6.854984 3 C s
39 6.646709 2 C s 97 -6.627929 4 C s
132 5.950658 5 C py 196 5.568690 7 Cl s
155 -5.073904 6 C s 69 4.693176 3 C px
98 4.111848 4 C px 127 4.098550 5 C px
Vector 182 Occ=0.000000D+00 E= 1.352867D+00
MO Center= -5.6D-01, 6.9D-02, 8.4D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.845982 5 C s 72 12.274477 3 C s
68 -11.416585 3 C s 225 -7.706213 8 C s
130 -7.664807 5 C s 39 6.891654 2 C s
132 -6.398036 5 C py 196 -6.305489 7 Cl s
97 5.398722 4 C s 73 4.943858 3 C px
Vector 183 Occ=0.000000D+00 E= 1.374259D+00
MO Center= -2.5D-01, 2.8D-01, 2.3D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 14.222413 3 C s 97 -10.894798 4 C s
225 8.180858 8 C s 14 -7.777191 1 C s
39 -7.380133 2 C s 159 -6.588742 6 C s
126 6.273613 5 C s 44 -5.295737 2 C px
127 5.182992 5 C px 103 -4.929362 4 C py
Vector 184 Occ=0.000000D+00 E= 1.379399D+00
MO Center= -6.3D-02, 2.8D-01, -7.3D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.002887 4 C s 155 -9.960799 6 C s
39 -9.091985 2 C s 221 -7.088328 8 C s
10 6.160446 1 C s 250 5.741178 9 O s
127 -5.552055 5 C px 11 3.521448 1 C px
223 3.535140 8 C py 279 -3.258044 10 O s
Vector 185 Occ=0.000000D+00 E= 1.393667D+00
MO Center= -5.3D-01, 1.1D+00, -7.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 13.647584 4 C s 39 -11.982888 2 C s
155 -9.882666 6 C s 10 8.577260 1 C s
250 -5.502127 9 O s 11 4.978639 1 C px
127 -4.758358 5 C px 16 -4.011351 1 C py
15 3.784029 1 C px 301 3.742455 11 H s
Vector 186 Occ=0.000000D+00 E= 1.415663D+00
MO Center= 1.0D+00, 1.2D+00, 2.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.658610 5 C s 10 -6.387968 1 C s
14 -6.207007 1 C s 40 -5.879522 2 C px
159 5.808210 6 C s 221 5.726164 8 C s
97 5.244898 4 C s 161 5.234945 6 C py
225 -5.145635 8 C s 11 -5.057838 1 C px
Vector 187 Occ=0.000000D+00 E= 1.427952D+00
MO Center= -2.5D-01, 9.1D-01, 4.4D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 19.182180 2 C s 72 16.723009 3 C s
130 -13.443813 5 C s 97 9.183199 4 C s
68 -8.373085 3 C s 10 -7.972964 1 C s
225 -7.630437 8 C s 126 -6.962978 5 C s
73 6.359891 3 C px 160 6.388464 6 C px
Vector 188 Occ=0.000000D+00 E= 1.429950D+00
MO Center= -5.5D-01, 9.0D-01, -7.7D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -23.656861 6 C s 126 22.266693 5 C s
10 19.574305 1 C s 97 -18.186803 4 C s
68 17.781153 3 C s 39 -8.944635 2 C s
12 -7.073252 1 C py 41 6.898479 2 C py
156 -6.505003 6 C px 130 -5.963975 5 C s
Vector 189 Occ=0.000000D+00 E= 1.453380D+00
MO Center= 3.2D-01, 3.9D-01, -6.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 19.103265 3 C py 40 -11.455642 2 C px
97 11.182925 4 C s 99 10.656451 4 C py
157 -10.420086 6 C py 126 -9.678629 5 C s
39 -9.519331 2 C s 98 9.281610 4 C px
127 8.744587 5 C px 41 7.541445 2 C py
Vector 190 Occ=0.000000D+00 E= 1.471947D+00
MO Center= 3.1D-01, 4.7D-01, -2.3D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.912232 3 C s 155 -10.453308 6 C s
225 -9.599682 8 C s 130 -7.892086 5 C s
68 -6.222252 3 C s 159 5.587368 6 C s
39 5.161650 2 C s 73 4.403847 3 C px
160 4.316091 6 C px 70 -4.288812 3 C py
Vector 191 Occ=0.000000D+00 E= 1.507748D+00
MO Center= -2.3D-01, 3.7D-01, -1.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.421110 4 C s 155 15.295047 6 C s
39 14.282359 2 C s 126 -13.901335 5 C s
10 -13.638109 1 C s 68 -12.939277 3 C s
127 -4.040561 5 C px 98 -3.810786 4 C px
225 3.529352 8 C s 12 3.490337 1 C py
Vector 192 Occ=0.000000D+00 E= 1.512542D+00
MO Center= 1.4D-01, 4.9D-01, 1.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.351859 3 C s 97 -13.245503 4 C s
126 10.124108 5 C s 39 -8.711941 2 C s
14 8.369783 1 C s 10 5.825581 1 C s
72 -5.293513 3 C s 155 -5.248844 6 C s
132 -4.523236 5 C py 11 4.295177 1 C px
Vector 193 Occ=0.000000D+00 E= 1.526311D+00
MO Center= -1.0D+00, 1.2D+00, 9.6D-04, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.260118 1 C s 72 -11.981366 3 C s
10 -11.899636 1 C s 130 -10.484366 5 C s
97 -9.870554 4 C s 16 -8.121457 1 C py
74 -7.032311 3 C py 103 7.000681 4 C py
39 6.479247 2 C s 131 6.105213 5 C px
Vector 194 Occ=0.000000D+00 E= 1.561959D+00
MO Center= 1.4D+00, 3.5D-01, -2.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 18.007244 3 C s 39 -14.836246 2 C s
97 -11.442248 4 C s 10 10.643700 1 C s
126 10.451083 5 C s 221 -9.006756 8 C s
155 -7.397722 6 C s 14 -6.171478 1 C s
69 -5.563806 3 C px 99 -4.977874 4 C py
Vector 195 Occ=0.000000D+00 E= 1.597202D+00
MO Center= 1.3D+00, 1.1D+00, 8.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 7.347785 8 C s 283 -4.900073 10 O s
68 -4.426650 3 C s 69 4.128527 3 C px
41 -3.399967 2 C py 235 -3.415763 8 C dxx
222 3.382105 8 C px 130 3.198469 5 C s
217 -3.157775 8 C s 225 2.998616 8 C s
Vector 196 Occ=0.000000D+00 E= 1.652130D+00
MO Center= 9.4D-01, 6.5D-01, -1.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.006778 3 C s 72 -5.481166 3 C s
97 -4.651972 4 C s 225 4.192344 8 C s
39 -3.774463 2 C s 10 3.721928 1 C s
70 -3.214040 3 C py 99 -3.189485 4 C py
159 -3.142570 6 C s 43 2.677926 2 C s
Vector 197 Occ=0.000000D+00 E= 1.658010D+00
MO Center= -2.6D-01, 7.2D-01, -3.4D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.355181 3 C s 130 -11.038029 5 C s
160 5.402572 6 C px 225 -5.378970 8 C s
45 5.197719 2 C py 68 4.321855 3 C s
131 -3.593790 5 C px 102 -3.467214 4 C px
41 3.426862 2 C py 311 -3.336582 12 H s
Vector 198 Occ=0.000000D+00 E= 1.674473D+00
MO Center= 6.6D-01, 6.1D-01, -2.4D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.571790 2 C s 130 -5.919922 5 C s
14 5.365045 1 C s 98 -4.677465 4 C px
70 -4.639049 3 C py 69 4.224857 3 C px
10 -4.084253 1 C s 68 -3.998260 3 C s
155 3.703263 6 C s 126 -3.660053 5 C s
Vector 199 Occ=0.000000D+00 E= 1.696419D+00
MO Center= -2.5D-01, 2.2D-01, -8.5D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.228512 3 C s 14 -7.485125 1 C s
155 -5.586323 6 C s 99 -4.167131 4 C py
103 -4.090239 4 C py 131 -3.511084 5 C px
321 -3.393454 13 H s 70 -3.296890 3 C py
68 3.177740 3 C s 160 3.190627 6 C px
Vector 200 Occ=0.000000D+00 E= 1.756333D+00
MO Center= 2.0D+00, 9.9D-01, 2.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.645649 3 C s 97 -5.143560 4 C s
155 -3.448647 6 C s 10 3.348130 1 C s
126 3.190330 5 C s 39 -2.955939 2 C s
70 -2.886908 3 C py 99 -2.756517 4 C py
40 2.407453 2 C px 250 -2.108659 9 O s
Vector 201 Occ=0.000000D+00 E= 1.791594D+00
MO Center= -1.8D+00, -1.7D+00, 1.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 14.751577 7 Cl s 196 -14.720952 7 Cl s
155 8.467027 6 C s 97 8.317563 4 C s
126 -7.481885 5 C s 132 -7.370547 5 C py
43 6.562954 2 C s 225 5.418039 8 C s
10 -5.114904 1 C s 209 -4.869075 7 Cl dyy
Vector 202 Occ=0.000000D+00 E= 1.811658D+00
MO Center= -3.2D-01, -2.3D-01, -1.1D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.235763 3 C s 196 -3.733637 7 Cl s
97 3.170464 4 C s 170 -3.146386 6 C dxy
141 3.099670 5 C dxy 180 3.009759 7 Cl s
112 2.670055 4 C dxy 14 -2.590751 1 C s
221 -2.453899 8 C s 114 2.328200 4 C dyy
Vector 203 Occ=0.000000D+00 E= 1.842027D+00
MO Center= 2.2D+00, 4.1D-01, -3.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 3.041477 8 C s 235 -2.891653 8 C dxx
250 2.647321 9 O s 14 -2.600555 1 C s
127 -2.537588 5 C px 98 -2.313288 4 C px
217 -2.265252 8 C s 239 -2.068281 8 C dyz
97 1.996341 4 C s 159 -1.948557 6 C s
Vector 204 Occ=0.000000D+00 E= 1.920373D+00
MO Center= -4.3D-01, 3.8D-01, 1.6D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.571351 3 C py 97 4.849576 4 C s
155 -4.576599 6 C s 10 3.854986 1 C s
14 -3.670760 1 C s 12 -3.626627 1 C py
157 -3.201482 6 C py 83 2.919905 3 C dxy
99 2.844308 4 C py 40 -2.714140 2 C px
Vector 205 Occ=0.000000D+00 E= 1.960067D+00
MO Center= -6.9D-02, 2.7D-01, 3.8D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.527350 2 C s 130 -4.214539 5 C s
114 3.646689 4 C dyy 320 -3.473211 13 H s
169 3.138788 6 C dxx 196 3.082959 7 Cl s
10 -3.002291 1 C s 330 -2.999575 14 H s
27 -2.971572 1 C dyy 69 2.960630 3 C px
Vector 206 Occ=0.000000D+00 E= 1.974830D+00
MO Center= -1.2D+00, 1.1D+00, -2.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.973105 1 C s 39 -8.023491 2 C s
155 -4.848194 6 C s 54 4.788497 2 C dxy
25 4.742301 1 C dxy 40 3.579461 2 C px
170 3.373186 6 C dxy 69 -3.122150 3 C px
68 2.885316 3 C s 112 2.757459 4 C dxy
Vector 207 Occ=0.000000D+00 E= 1.982449D+00
MO Center= -5.9D-03, 5.0D-01, -4.3D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -5.753046 7 Cl s 180 5.506542 7 Cl s
97 -4.179635 4 C s 43 4.043962 2 C s
126 4.048543 5 C s 132 -3.274932 5 C py
155 -3.020067 6 C s 172 -2.738569 6 C dyy
53 2.718837 2 C dxx 85 -2.715978 3 C dyy
Vector 208 Occ=0.000000D+00 E= 2.003447D+00
MO Center= -2.0D-01, -1.2D-01, 7.6D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.829805 3 C s 320 5.669172 13 H s
169 -5.554389 6 C dxx 196 -5.114858 7 Cl s
330 5.095322 14 H s 72 4.992526 3 C s
112 4.751895 4 C dxy 111 -4.602454 4 C dxx
93 -4.300642 4 C s 141 4.257306 5 C dxy
Vector 209 Occ=0.000000D+00 E= 2.039367D+00
MO Center= 1.8D+00, 4.6D-01, -1.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 3.037401 8 C s 159 -2.663564 6 C s
43 2.417356 2 C s 196 -2.428569 7 Cl s
126 2.285598 5 C s 180 2.236397 7 Cl s
237 -2.107280 8 C dxz 10 1.989719 1 C s
39 -1.972690 2 C s 72 -1.924052 3 C s
Vector 210 Occ=0.000000D+00 E= 2.100926D+00
MO Center= -5.8D-01, 1.5D-01, 6.0D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.708300 5 C s 155 -7.790562 6 C s
10 7.517551 1 C s 97 -6.628838 4 C s
141 -6.284089 5 C dxy 39 -5.946510 2 C s
156 -5.317241 6 C px 330 -5.295056 14 H s
35 -5.127987 2 C s 69 -5.037429 3 C px
Vector 211 Occ=0.000000D+00 E= 2.166507D+00
MO Center= 8.5D-01, 6.4D-01, -1.9D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 -6.980714 4 C dxy 54 6.924898 2 C dxy
25 5.956714 1 C dxy 68 5.711839 3 C s
310 -5.669490 12 H s 39 -5.541212 2 C s
72 -5.306925 3 C s 225 5.138718 8 C s
10 5.012865 1 C s 82 -4.881057 3 C dxx
Vector 212 Occ=0.000000D+00 E= 2.215966D+00
MO Center= 1.4D+00, 5.0D-01, -1.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.217156 3 C s 85 -4.680788 3 C dyy
69 4.532245 3 C px 112 4.475474 4 C dxy
97 4.044146 4 C s 221 -3.947848 8 C s
39 3.526877 2 C s 6 -3.485866 1 C s
53 3.215727 2 C dxx 320 2.929528 13 H s
Vector 213 Occ=0.000000D+00 E= 2.231596D+00
MO Center= 3.6D-01, 7.8D-01, 4.4D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 8.891071 11 H s 25 7.986617 1 C dxy
10 7.120950 1 C s 27 -7.065363 1 C dyy
169 6.580186 6 C dxx 6 -6.506398 1 C s
330 -6.127159 14 H s 310 -5.806267 12 H s
54 5.298594 2 C dxy 39 -4.941173 2 C s
Vector 214 Occ=0.000000D+00 E= 2.260420D+00
MO Center= -1.8D+00, -2.1D+00, 1.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -2.066613 7 Cl pz 189 1.887706 7 Cl pz
300 -1.620732 11 H s 25 -1.579874 1 C dxy
10 -1.467736 1 C s 195 1.213143 7 Cl pz
169 -1.186084 6 C dxx 27 1.157010 1 C dyy
130 -1.158582 5 C s 330 1.159216 14 H s
Vector 215 Occ=0.000000D+00 E= 2.267270D+00
MO Center= 1.7D+00, 1.2D+00, 4.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 6.611190 15 H s 25 5.539080 1 C dxy
300 5.308943 11 H s 68 -4.774493 3 C s
10 4.218833 1 C s 14 -3.817435 1 C s
169 3.801976 6 C dxx 330 -3.805452 14 H s
222 -3.762110 8 C px 54 3.718948 2 C dxy
Vector 216 Occ=0.000000D+00 E= 2.330123D+00
MO Center= 1.5D+00, 4.9D-01, 2.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 9.529998 10 O s 340 -4.327526 15 H s
280 -4.272255 10 O px 83 2.897033 3 C dxy
236 2.613581 8 C dxy 217 -2.583608 8 C s
238 -2.385762 8 C dyy 69 2.323604 3 C px
239 -2.273909 8 C dyz 114 -2.219097 4 C dyy
Vector 217 Occ=0.000000D+00 E= 2.350850D+00
MO Center= -1.7D+00, -2.0D+00, 1.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 2.591249 10 O s 202 -1.610376 7 Cl dxz
130 1.276094 5 C s 280 -1.195539 10 O px
340 -1.185822 15 H s 236 1.105451 8 C dxy
83 1.063113 3 C dxy 208 1.067933 7 Cl dxz
225 1.005087 8 C s 10 0.976699 1 C s
Vector 218 Occ=0.000000D+00 E= 2.379173D+00
MO Center= 1.4D+00, 8.4D-01, 1.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.180047 2 C s 279 7.622525 10 O s
310 7.401226 12 H s 10 -6.882996 1 C s
56 -6.782332 2 C dyy 25 -6.469273 1 C dxy
300 -6.164045 11 H s 54 -5.763494 2 C dxy
35 -4.734347 2 C s 82 4.286892 3 C dxx
Vector 219 Occ=0.000000D+00 E= 2.405610D+00
MO Center= -1.4D+00, -1.8D+00, 1.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -4.383057 3 C s 300 4.266469 11 H s
25 4.185442 1 C dxy 39 -3.730460 2 C s
169 3.366736 6 C dxx 330 -3.244523 14 H s
310 -3.166010 12 H s 27 -3.128602 1 C dyy
10 2.963417 1 C s 130 2.964534 5 C s
Vector 220 Occ=0.000000D+00 E= 2.419018D+00
MO Center= -1.9D+00, -2.0D+00, 1.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.288877 5 C s 126 3.279749 5 C s
98 3.149169 4 C px 70 2.566711 3 C py
161 2.159576 6 C py 225 -2.003153 8 C s
279 -1.881958 10 O s 25 -1.838731 1 C dxy
68 -1.821984 3 C s 300 -1.816912 11 H s
Vector 221 Occ=0.000000D+00 E= 2.479952D+00
MO Center= -2.0D+00, -2.3D+00, 1.5D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 1.720040 7 Cl dyz 210 -1.515702 7 Cl dyz
202 0.817958 7 Cl dxz 208 -0.721213 7 Cl dxz
225 0.634060 8 C s 144 -0.599806 5 C dyz
221 0.529049 8 C s 72 -0.505336 3 C s
129 0.481267 5 C pz 130 0.422789 5 C s
Vector 222 Occ=0.000000D+00 E= 2.560356D+00
MO Center= 2.5D+00, -2.3D-02, -5.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 11.182663 9 O s 217 -4.426993 8 C s
223 3.492812 8 C py 252 3.379842 9 O py
251 -3.324476 9 O px 39 3.067080 2 C s
222 -2.955317 8 C px 68 -2.801778 3 C s
224 2.774634 8 C pz 225 2.785843 8 C s
Vector 223 Occ=0.000000D+00 E= 2.570716D+00
MO Center= 2.3D+00, 7.4D-01, 6.1D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.763149 3 C s 14 -2.631560 1 C s
44 -2.544759 2 C px 221 -2.385247 8 C s
235 -2.303333 8 C dxx 340 -2.242591 15 H s
250 2.211303 9 O s 130 -2.152604 5 C s
159 -2.061553 6 C s 279 1.775207 10 O s
Vector 224 Occ=0.000000D+00 E= 2.616371D+00
MO Center= -7.7D-01, 1.1D-01, -1.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.088539 4 C s 126 -3.304140 5 C s
68 -2.674802 3 C s 250 2.621768 9 O s
10 -1.847993 1 C s 39 1.709803 2 C s
72 -1.666186 3 C s 180 1.246747 7 Cl s
127 -1.219524 5 C px 196 1.195060 7 Cl s
Vector 225 Occ=0.000000D+00 E= 2.619871D+00
MO Center= -1.6D+00, -1.7D+00, 1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.742945 5 C s 155 -6.462403 6 C s
10 5.640530 1 C s 97 -5.433637 4 C s
68 4.409509 3 C s 180 -4.300148 7 Cl s
39 -4.215366 2 C s 169 3.736975 6 C dxx
330 -3.464610 14 H s 112 -2.771108 4 C dxy
Vector 226 Occ=0.000000D+00 E= 2.633129D+00
MO Center= -1.4D+00, -1.7D+00, 1.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.251477 4 C s 155 -6.801799 6 C s
127 -5.263556 5 C px 10 3.828774 1 C s
39 -3.090762 2 C s 98 -2.244120 4 C px
70 2.216105 3 C py 128 2.092962 5 C py
25 1.875302 1 C dxy 68 -1.777159 3 C s
Vector 227 Occ=0.000000D+00 E= 2.704733D+00
MO Center= 1.9D+00, 1.2D+00, 3.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -2.923581 4 C s 72 2.739783 3 C s
279 2.664789 10 O s 221 2.289840 8 C s
225 -1.838379 8 C s 235 -1.689509 8 C dxx
159 1.675718 6 C s 283 -1.645999 10 O s
222 1.557672 8 C px 127 1.515342 5 C px
Vector 228 Occ=0.000000D+00 E= 2.770724D+00
MO Center= -1.3D+00, 5.3D-01, 6.9D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.233010 1 C pz 125 -1.166533 5 C pz
5 -0.913614 1 C pz 121 0.846573 5 C pz
173 -0.735062 6 C dyz 39 -0.683819 2 C s
221 0.673087 8 C s 126 0.584496 5 C s
133 -0.563269 5 C pz 129 0.490372 5 C pz
Vector 229 Occ=0.000000D+00 E= 2.790860D+00
MO Center= -1.3D+00, 4.6D-01, 1.5D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 1.407659 6 C pz 150 -1.021956 6 C pz
38 -0.752731 2 C pz 96 -0.698934 4 C pz
283 0.677305 10 O s 73 -0.662291 3 C px
159 -0.645831 6 C s 39 -0.610981 2 C s
10 0.602161 1 C s 142 0.578457 5 C dxz
Vector 230 Occ=0.000000D+00 E= 2.814633D+00
MO Center= -1.5D+00, 6.6D-01, 1.1D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 5.533358 11 H s 69 3.435556 3 C px
14 3.050086 1 C s 27 -2.827348 1 C dyy
25 2.707635 1 C dxy 141 -2.664179 5 C dxy
159 2.531294 6 C s 6 -2.488615 1 C s
112 -2.483399 4 C dxy 143 -2.405916 5 C dyy
Vector 231 Occ=0.000000D+00 E= 2.860848D+00
MO Center= 2.6D-01, 4.7D-01, 1.0D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 2.220667 12 H s 236 -1.333646 8 C dxy
16 1.311592 1 C py 56 -1.285424 2 C dyy
83 -1.272293 3 C dxy 35 -1.201982 2 C s
159 1.194326 6 C s 180 -1.185029 7 Cl s
237 -1.178016 8 C dxz 320 -1.081393 13 H s
Vector 232 Occ=0.000000D+00 E= 2.879090D+00
MO Center= 3.2D-02, 4.2D-01, -1.6D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 1.875776 7 Cl s 127 1.824800 5 C px
310 -1.792480 12 H s 330 -1.719072 14 H s
97 -1.568803 4 C s 169 1.510005 6 C dxx
141 -1.467494 5 C dxy 191 1.295666 7 Cl py
41 1.187413 2 C py 11 -1.153962 1 C px
Vector 233 Occ=0.000000D+00 E= 2.903473D+00
MO Center= -4.3D-01, 2.2D-01, -1.7D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 2.346101 5 C dxy 310 2.032171 12 H s
180 -2.007235 7 Cl s 191 -1.836166 7 Cl py
143 1.742958 5 C dyy 169 -1.541532 6 C dxx
41 -1.391993 2 C py 83 1.378540 3 C dxy
128 -1.375760 5 C py 112 1.347075 4 C dxy
Vector 234 Occ=0.000000D+00 E= 2.923173D+00
MO Center= 1.2D+00, 5.1D-01, -9.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.539028 1 C s 130 -4.153520 5 C s
74 -2.234065 3 C py 70 2.053660 3 C py
16 -1.896450 1 C py 40 -1.896391 2 C px
132 -1.630971 5 C py 161 -1.578366 6 C py
103 1.569593 4 C py 141 1.470742 5 C dxy
Vector 235 Occ=0.000000D+00 E= 2.985243D+00
MO Center= -1.2D+00, 8.9D-01, -1.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 5.509383 14 H s 155 5.462381 6 C s
156 4.764753 6 C px 39 -4.286452 2 C s
41 3.726589 2 C py 310 -3.249427 12 H s
69 -3.115838 3 C px 169 -3.031462 6 C dxx
68 2.987932 3 C s 151 -2.858713 6 C s
Vector 236 Occ=0.000000D+00 E= 3.012213D+00
MO Center= -4.3D-01, -3.1D-01, 4.0D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.175950 4 C s 99 4.605263 4 C py
320 4.179124 13 H s 10 3.282378 1 C s
126 -3.225681 5 C s 98 -3.188594 4 C px
93 -2.801628 4 C s 128 -2.492280 5 C py
39 -2.437672 2 C s 68 -2.351141 3 C s
Vector 237 Occ=0.000000D+00 E= 3.021029D+00
MO Center= -2.0D-01, 3.6D-01, -2.9D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.704536 4 C s 10 3.408353 1 C s
320 2.786298 13 H s 225 -2.475912 8 C s
130 -2.447838 5 C s 73 2.299031 3 C px
39 -2.197610 2 C s 159 2.195740 6 C s
99 2.141616 4 C py 300 2.072526 11 H s
Vector 238 Occ=0.000000D+00 E= 3.056360D+00
MO Center= -2.7D-01, 5.3D-01, 2.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -2.405474 10 O s 225 2.353860 8 C s
130 1.723064 5 C s 221 1.676575 8 C s
279 1.572146 10 O s 10 1.556237 1 C s
72 -1.516780 3 C s 97 1.311631 4 C s
68 -1.288093 3 C s 320 1.128741 13 H s
Vector 239 Occ=0.000000D+00 E= 3.100138D+00
MO Center= -3.3D-01, 6.3D-01, 2.1D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.267673 5 C s 39 -2.016075 2 C s
155 -1.719827 6 C s 320 -1.625373 13 H s
10 1.552842 1 C s 112 -1.385372 4 C dxy
128 1.282341 5 C py 141 -1.282487 5 C dxy
114 1.241965 4 C dyy 82 -1.223317 3 C dxx
Vector 240 Occ=0.000000D+00 E= 3.127351D+00
MO Center= -6.1D-01, 5.7D-01, -2.8D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.442556 5 C s 39 -1.188674 2 C s
320 -1.175926 13 H s 67 -0.990083 3 C pz
141 -0.909827 5 C dxy 112 -0.855409 4 C dxy
125 -0.856026 5 C pz 154 0.806582 6 C pz
28 0.781039 1 C dyz 128 0.773344 5 C py
Vector 241 Occ=0.000000D+00 E= 3.148311D+00
MO Center= 1.9D+00, 5.5D-01, -1.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 6.492728 10 O s 250 -5.680534 9 O s
283 -3.627638 10 O s 254 2.080714 9 O s
225 1.988845 8 C s 39 -1.959604 2 C s
298 -1.816152 10 O dzz 269 1.804105 9 O dzz
267 1.773548 9 O dyy 293 -1.773950 10 O dxx
Vector 242 Occ=0.000000D+00 E= 3.170532D+00
MO Center= 7.3D-01, 2.0D-01, -3.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 6.550043 9 O s 97 -3.889036 4 C s
225 3.741382 8 C s 126 3.452332 5 C s
159 -2.925185 6 C s 68 2.740747 3 C s
69 -2.645432 3 C px 43 2.424604 2 C s
39 -1.980451 2 C s 141 -1.857678 5 C dxy
Vector 243 Occ=0.000000D+00 E= 3.195374D+00
MO Center= -2.8D-01, 3.2D-01, -8.4D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.063238 5 C s 97 -4.459052 4 C s
250 -3.632563 9 O s 225 -2.952056 8 C s
69 -2.884940 3 C px 68 2.684701 3 C s
300 -2.658682 11 H s 99 -2.593118 4 C py
10 2.312067 1 C s 72 1.932705 3 C s
Vector 244 Occ=0.000000D+00 E= 3.198230D+00
MO Center= 1.2D+00, 6.7D-01, 1.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 3.649008 10 O s 221 2.621581 8 C s
283 -2.514594 10 O s 97 2.387418 4 C s
72 -1.973324 3 C s 225 1.896588 8 C s
127 -1.853831 5 C px 10 -1.423469 1 C s
341 1.425383 15 H s 300 -1.391371 11 H s
Vector 245 Occ=0.000000D+00 E= 3.218495D+00
MO Center= -6.2D-01, 4.2D-01, -5.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.487161 6 C s 97 5.909360 4 C s
10 -5.537476 1 C s 39 5.432944 2 C s
68 -3.248906 3 C s 69 3.127057 3 C px
41 -2.479661 2 C py 12 2.318349 1 C py
130 -2.215009 5 C s 99 2.172445 4 C py
Vector 246 Occ=0.000000D+00 E= 3.248634D+00
MO Center= 2.7D-01, 6.3D-01, -6.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.495725 4 C s 10 -2.622280 1 C s
225 -1.671510 8 C s 310 1.607461 12 H s
41 -1.532140 2 C py 68 -1.531494 3 C s
155 -1.537004 6 C s 126 1.460665 5 C s
127 -1.431332 5 C px 157 1.437965 6 C py
Vector 247 Occ=0.000000D+00 E= 3.286807D+00
MO Center= -4.2D-01, 9.2D-01, -1.4D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.896644 3 C s 97 -2.052215 4 C s
279 1.854757 10 O s 10 1.488680 1 C s
69 -1.311016 3 C px 126 -1.301645 5 C s
99 -1.178061 4 C py 310 -1.044426 12 H s
41 1.030568 2 C py 130 1.021952 5 C s
Vector 248 Occ=0.000000D+00 E= 3.294649D+00
MO Center= -2.4D-01, 1.7D-01, -4.5D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.433495 1 C s 97 -1.463198 4 C s
221 -1.321518 8 C s 72 1.075793 3 C s
310 -1.007365 12 H s 41 0.931857 2 C py
157 -0.904669 6 C py 40 0.879535 2 C px
68 0.845362 3 C s 12 -0.798632 1 C py
Vector 249 Occ=0.000000D+00 E= 3.313574D+00
MO Center= -3.2D-01, 4.6D-01, -2.2D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.104024 1 C s 72 4.028489 3 C s
97 -4.030259 4 C s 14 -3.352728 1 C s
68 2.969298 3 C s 221 -2.775581 8 C s
16 2.268770 1 C py 155 -2.044822 6 C s
99 -1.830476 4 C py 39 -1.707682 2 C s
Vector 250 Occ=0.000000D+00 E= 3.336157D+00
MO Center= -5.6D-01, 3.4D-01, -1.6D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.075694 3 C s 72 -3.113574 3 C s
126 -2.838092 5 C s 279 2.484500 10 O s
10 -2.017175 1 C s 130 1.538820 5 C s
155 -1.420437 6 C s 330 1.373606 14 H s
39 1.261339 2 C s 11 -1.145151 1 C px
Vector 251 Occ=0.000000D+00 E= 3.343432D+00
MO Center= -7.8D-01, 8.8D-01, -3.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -7.843978 4 C s 10 7.372621 1 C s
130 5.133831 5 C s 72 -4.380237 3 C s
155 -4.098250 6 C s 70 -3.861200 3 C py
68 2.913233 3 C s 156 -2.854297 6 C px
99 -2.633397 4 C py 128 2.446763 5 C py
Vector 252 Occ=0.000000D+00 E= 3.346305D+00
MO Center= -5.2D-01, 5.0D-01, -2.2D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.038022 1 C s 39 -4.903927 2 C s
126 4.789221 5 C s 72 3.855877 3 C s
68 -3.467401 3 C s 97 -3.223992 4 C s
330 -2.689625 14 H s 11 2.541706 1 C px
156 -2.263333 6 C px 6 -1.916794 1 C s
Vector 253 Occ=0.000000D+00 E= 3.360012D+00
MO Center= 4.2D-02, 6.4D-01, -5.8D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.742636 2 C s 68 -8.390381 3 C s
155 7.360867 6 C s 10 -5.317906 1 C s
126 -4.781615 5 C s 41 -3.890055 2 C py
12 3.396746 1 C py 300 -2.718423 11 H s
99 2.571190 4 C py 72 -2.514075 3 C s
Vector 254 Occ=0.000000D+00 E= 3.402881D+00
MO Center= -7.6D-01, 5.4D-01, -1.4D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.262983 6 C s 72 4.929578 3 C s
10 -4.651355 1 C s 156 4.129803 6 C px
39 3.632684 2 C s 330 3.081241 14 H s
160 2.848090 6 C px 126 -2.821355 5 C s
69 -2.754853 3 C px 151 -2.671516 6 C s
Vector 255 Occ=0.000000D+00 E= 3.410632D+00
MO Center= 2.1D-01, 7.7D-01, -6.9D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.498126 1 C s 68 4.781049 3 C s
39 -4.644045 2 C s 155 -3.714125 6 C s
12 -2.075289 1 C py 41 2.040339 2 C py
310 -1.970733 12 H s 126 1.910632 5 C s
320 -1.712633 13 H s 221 -1.697949 8 C s
Vector 256 Occ=0.000000D+00 E= 3.443937D+00
MO Center= 1.9D-01, 4.8D-01, -4.8D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.388672 5 C s 155 -5.433334 6 C s
68 4.335510 3 C s 221 -4.301747 8 C s
97 -3.477727 4 C s 279 -2.616488 10 O s
156 -2.522859 6 C px 128 2.236474 5 C py
12 -2.179324 1 C py 320 -2.168506 13 H s
Vector 257 Occ=0.000000D+00 E= 3.446316D+00
MO Center= -1.4D-01, 5.7D-01, -4.2D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.568542 2 C s 10 -6.528552 1 C s
68 -5.469997 3 C s 155 5.174825 6 C s
12 3.460371 1 C py 41 -2.938000 2 C py
126 -2.709513 5 C s 156 2.486461 6 C px
35 -2.405103 2 C s 221 2.218390 8 C s
Vector 258 Occ=0.000000D+00 E= 3.467322D+00
MO Center= 4.6D-01, 5.3D-01, -3.0D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.250279 4 C s 126 -4.608711 5 C s
70 4.447639 3 C py 155 3.728379 6 C s
279 3.659402 10 O s 72 -2.825613 3 C s
39 -2.419567 2 C s 99 2.280290 4 C py
223 -2.268353 8 C py 128 -1.784511 5 C py
Vector 259 Occ=0.000000D+00 E= 3.472200D+00
MO Center= -2.4D-02, 6.1D-01, -4.6D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.092834 1 C s 130 -4.819897 5 C s
68 3.867186 3 C s 155 -3.885114 6 C s
250 -3.766217 9 O s 132 -3.745929 5 C py
12 -3.587593 1 C py 279 3.571428 10 O s
10 3.300381 1 C s 54 -3.311441 2 C dxy
Vector 260 Occ=0.000000D+00 E= 3.504592D+00
MO Center= -2.3D-01, 6.6D-01, -4.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.503587 3 C s 155 -4.204482 6 C s
10 4.018191 1 C s 130 -3.237822 5 C s
221 -3.216049 8 C s 14 -3.074716 1 C s
68 2.853873 3 C s 126 2.361707 5 C s
279 2.313719 10 O s 41 2.117184 2 C py
Vector 261 Occ=0.000000D+00 E= 3.528796D+00
MO Center= -1.2D-01, 5.0D-01, -5.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.321364 5 C s 155 -5.783312 6 C s
221 -5.053855 8 C s 68 4.402093 3 C s
97 -3.735006 4 C s 128 3.676108 5 C py
156 -2.948136 6 C px 300 2.323438 11 H s
130 2.247478 5 C s 98 2.062125 4 C px
Vector 262 Occ=0.000000D+00 E= 3.540820D+00
MO Center= -7.4D-01, 9.2D-01, 5.8D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.591591 3 C s 130 -2.363145 5 C s
126 -2.042934 5 C s 70 -1.656320 3 C py
40 1.572422 2 C px 54 -1.451664 2 C dxy
128 -1.436506 5 C py 225 -1.332391 8 C s
45 1.307332 2 C py 279 -1.297717 10 O s
Vector 263 Occ=0.000000D+00 E= 3.559779D+00
MO Center= -4.7D-01, 7.2D-01, 8.8D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.400658 3 C s 97 -2.266370 4 C s
10 1.833562 1 C s 68 1.676546 3 C s
155 -1.617424 6 C s 130 -1.564982 5 C s
45 1.367236 2 C py 40 1.298793 2 C px
126 1.244202 5 C s 70 -1.226433 3 C py
Vector 264 Occ=0.000000D+00 E= 3.568330D+00
MO Center= -9.3D-02, 3.9D-01, -1.2D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.725314 2 C s 69 4.641293 3 C px
97 4.108865 4 C s 279 3.811463 10 O s
10 -3.777129 1 C s 250 -3.458550 9 O s
68 -2.569792 3 C s 223 -2.184798 8 C py
72 -2.172302 3 C s 99 2.064684 4 C py
Vector 265 Occ=0.000000D+00 E= 3.578743D+00
MO Center= -4.4D-01, 4.3D-01, -1.8D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.594063 4 C s 68 -4.976779 3 C s
126 -3.821387 5 C s 39 3.788167 2 C s
330 3.268173 14 H s 69 3.076540 3 C px
99 3.064058 4 C py 169 -2.250964 6 C dxx
221 -2.179456 8 C s 320 2.123251 13 H s
Vector 266 Occ=0.000000D+00 E= 3.609185D+00
MO Center= -1.5D-01, 4.4D-01, 6.5D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.518680 2 C s 10 -7.324811 1 C s
68 -7.174964 3 C s 97 6.792509 4 C s
69 6.701432 3 C px 126 -6.052415 5 C s
155 5.100268 6 C s 41 -3.645146 2 C py
99 3.349250 4 C py 300 -3.293209 11 H s
Vector 267 Occ=0.000000D+00 E= 3.615675D+00
MO Center= 6.1D-02, 4.1D-01, -6.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.791239 2 C s 10 -6.450870 1 C s
126 -6.261172 5 C s 155 5.956046 6 C s
68 -5.635284 3 C s 97 5.510054 4 C s
69 4.282986 3 C px 300 -3.212070 11 H s
41 -2.968151 2 C py 279 -2.979418 10 O s
Vector 268 Occ=0.000000D+00 E= 3.660732D+00
MO Center= 8.9D-01, 7.7D-01, -3.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.847465 2 C s 68 -4.856311 3 C s
72 -3.515814 3 C s 126 -2.754758 5 C s
97 2.542085 4 C s 221 -2.492671 8 C s
250 2.450210 9 O s 225 2.393963 8 C s
10 -1.998546 1 C s 222 -1.830109 8 C px
Vector 269 Occ=0.000000D+00 E= 3.691293D+00
MO Center= 1.3D-01, 5.5D-01, 4.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.707604 6 C s 221 -3.822324 8 C s
126 -3.413717 5 C s 10 -3.384469 1 C s
69 3.013222 3 C px 39 2.115400 2 C s
35 -1.683915 2 C s 97 1.684324 4 C s
12 1.648807 1 C py 53 -1.637928 2 C dxx
Vector 270 Occ=0.000000D+00 E= 3.696234D+00
MO Center= -7.4D-02, 3.8D-01, -1.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.152745 6 C s 10 -3.702033 1 C s
69 3.235690 3 C px 39 2.889003 2 C s
126 -2.449706 5 C s 93 -2.367725 4 C s
320 2.362586 13 H s 111 -2.288352 4 C dxx
72 2.103432 3 C s 222 2.000140 8 C px
Vector 271 Occ=0.000000D+00 E= 3.726652D+00
MO Center= -1.7D-01, 8.2D-01, 3.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 4.998611 8 C s 159 -4.462740 6 C s
130 -3.871847 5 C s 43 3.352450 2 C s
15 -3.301276 1 C px 161 -2.855341 6 C py
11 2.669347 1 C px 16 -2.515383 1 C py
44 -2.336024 2 C px 64 -2.022154 3 C s
Vector 272 Occ=0.000000D+00 E= 3.738343D+00
MO Center= -6.1D-01, 6.6D-01, -3.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.583196 2 C s 155 8.501695 6 C s
68 -7.683062 3 C s 126 -7.040082 5 C s
10 -6.773093 1 C s 97 6.309993 4 C s
41 -5.577660 2 C py 69 5.589061 3 C px
14 -4.691439 1 C s 156 3.744134 6 C px
Vector 273 Occ=0.000000D+00 E= 3.744715D+00
MO Center= 3.1D-01, 6.7D-01, -4.6D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 3.134339 11 H s 310 -2.990151 12 H s
97 -2.772039 4 C s 130 2.726899 5 C s
70 -2.645881 3 C py 69 -2.405593 3 C px
35 2.226335 2 C s 56 2.181061 2 C dyy
24 -1.892003 1 C dxx 279 -1.899833 10 O s
Vector 274 Occ=0.000000D+00 E= 3.761722D+00
MO Center= 3.2D-01, 5.1D-01, -5.6D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.259448 1 C s 72 -3.429783 3 C s
44 2.920441 2 C px 126 -2.772707 5 C s
221 -2.644034 8 C s 56 -2.235152 2 C dyy
35 -2.181309 2 C s 97 2.094799 4 C s
225 -2.068131 8 C s 310 2.034446 12 H s
Vector 275 Occ=0.000000D+00 E= 3.805621D+00
MO Center= 1.5D+00, 1.7D+00, 6.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.965384 6 C s 39 2.931657 2 C s
126 -2.877914 5 C s 97 2.248809 4 C s
69 1.894556 3 C px 98 -1.902443 4 C px
10 -1.881809 1 C s 221 -1.681832 8 C s
250 -1.656048 9 O s 85 1.599910 3 C dyy
Vector 276 Occ=0.000000D+00 E= 3.863898D+00
MO Center= 9.6D-01, 6.9D-01, -2.5D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -9.310895 5 C s 97 9.229940 4 C s
155 7.608195 6 C s 10 -7.077374 1 C s
68 -6.817705 3 C s 39 5.962297 2 C s
25 5.502811 1 C dxy 54 4.002842 2 C dxy
310 -3.984933 12 H s 56 3.868383 2 C dyy
Vector 277 Occ=0.000000D+00 E= 3.924037D+00
MO Center= -4.3D-01, 6.9D-01, -3.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.866604 5 C s 68 14.515647 3 C s
97 -13.640846 4 C s 155 -11.476049 6 C s
39 -11.391108 2 C s 10 9.712941 1 C s
25 -8.887793 1 C dxy 54 -6.617048 2 C dxy
156 -5.147791 6 C px 112 4.697816 4 C dxy
Vector 278 Occ=0.000000D+00 E= 3.938724D+00
MO Center= -1.6D+00, 1.4D+00, 2.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.053111 3 C s 126 3.669844 5 C s
39 -3.460119 2 C s 97 -2.838181 4 C s
155 -2.845857 6 C s 10 2.604788 1 C s
25 -2.187473 1 C dxy 112 1.674824 4 C dxy
141 1.338169 5 C dxy 35 1.321005 2 C s
Vector 279 Occ=0.000000D+00 E= 3.950726D+00
MO Center= -2.2D-01, 6.9D-01, -3.1D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 -2.811161 3 C dxy 170 -2.803499 6 C dxy
70 2.746220 3 C py 159 2.694396 6 C s
225 -2.689954 8 C s 54 2.419671 2 C dxy
40 -2.261755 2 C px 43 -2.099370 2 C s
111 -1.889691 4 C dxx 44 1.801573 2 C px
Vector 280 Occ=0.000000D+00 E= 3.978135D+00
MO Center= -7.8D-01, 1.2D-01, 3.9D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -0.752843 8 C s 14 0.747954 1 C s
325 -0.715586 13 H pz 171 -0.695040 6 C dxz
335 0.679164 14 H pz 225 -0.672293 8 C s
328 0.673894 13 H pz 165 0.647215 6 C dxz
159 0.631762 6 C s 338 -0.633595 14 H pz
Vector 281 Occ=0.000000D+00 E= 3.986111D+00
MO Center= 1.8D-01, 6.6D-02, -6.1D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.085227 2 C px 130 0.971570 5 C s
10 0.848805 1 C s 325 0.838854 13 H pz
70 -0.815562 3 C py 25 0.772584 1 C dxy
328 -0.747664 13 H pz 72 -0.701316 3 C s
115 -0.695300 4 C dyz 57 -0.659609 2 C dyz
Vector 282 Occ=0.000000D+00 E= 3.999892D+00
MO Center= -9.4D-01, 1.9D+00, -3.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.419240 6 C s 25 1.314168 1 C dxy
126 -1.166184 5 C s 41 -1.074224 2 C py
69 0.914038 3 C px 300 0.909774 11 H s
225 0.800424 8 C s 39 0.759527 2 C s
70 -0.757826 3 C py 305 0.724516 11 H pz
Vector 283 Occ=0.000000D+00 E= 4.035748D+00
MO Center= 3.4D-02, 7.5D-01, -3.0D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.410380 3 C s 39 -5.538830 2 C s
97 -5.128279 4 C s 72 -4.285245 3 C s
225 2.926162 8 C s 54 2.652029 2 C dxy
130 2.607314 5 C s 320 -2.222612 13 H s
112 -2.205021 4 C dxy 25 2.126753 1 C dxy
Vector 284 Occ=0.000000D+00 E= 4.078786D+00
MO Center= -2.9D-01, 5.7D-01, 9.7D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -8.379239 4 C s 68 8.201318 3 C s
10 7.661356 1 C s 155 -6.826320 6 C s
39 -5.655336 2 C s 126 5.327340 5 C s
300 4.021573 11 H s 6 -3.766162 1 C s
27 -3.606576 1 C dyy 82 -3.344485 3 C dxx
Vector 285 Occ=0.000000D+00 E= 4.083955D+00
MO Center= -7.1D-01, 1.3D+00, 6.8D-05, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.198529 6 C s 10 -8.126250 1 C s
126 -7.824343 5 C s 97 5.826084 4 C s
68 -5.532870 3 C s 330 4.913782 14 H s
169 -4.628081 6 C dxx 151 -3.955386 6 C s
156 3.702617 6 C px 300 -3.527381 11 H s
Vector 286 Occ=0.000000D+00 E= 4.097833D+00
MO Center= -1.7D-01, 3.3D-01, -8.0D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.992336 2 C s 97 -5.026788 4 C s
169 -4.235893 6 C dxx 330 4.017339 14 H s
56 -3.620808 2 C dyy 155 3.508434 6 C s
320 -3.288878 13 H s 112 -3.183774 4 C dxy
310 3.070145 12 H s 151 -3.010824 6 C s
Vector 287 Occ=0.000000D+00 E= 4.117227D+00
MO Center= 6.1D-03, 9.6D-01, 2.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.364604 1 C s 39 -9.085844 2 C s
126 5.813057 5 C s 155 -5.560103 6 C s
72 4.052192 3 C s 310 -3.471647 12 H s
35 3.430714 2 C s 68 3.274401 3 C s
14 -3.249851 1 C s 97 -2.993970 4 C s
Vector 288 Occ=0.000000D+00 E= 4.136748D+00
MO Center= -1.6D-01, 1.1D+00, 2.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.470153 5 C s 155 -4.444855 6 C s
122 -2.871529 5 C s 93 2.724612 4 C s
111 2.584360 4 C dxx 35 2.547787 2 C s
140 -2.493459 5 C dxx 172 2.496658 6 C dyy
320 -2.359266 13 H s 151 2.272623 6 C s
Vector 289 Occ=0.000000D+00 E= 4.167839D+00
MO Center= 6.4D-01, 6.9D-01, 2.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 4.461645 3 C dxx 10 3.030723 1 C s
320 3.011989 13 H s 98 2.681235 4 C px
70 2.489556 3 C py 99 2.478050 4 C py
112 2.379358 4 C dxy 114 -2.374956 4 C dyy
39 -2.325354 2 C s 93 -2.322208 4 C s
Vector 290 Occ=0.000000D+00 E= 4.183952D+00
MO Center= -3.7D-02, 5.7D-01, 1.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.343435 2 C s 169 -3.869151 6 C dxx
126 -3.380705 5 C s 70 -3.316550 3 C py
330 3.272973 14 H s 143 2.963574 5 C dyy
320 2.884483 13 H s 114 -2.837756 4 C dyy
98 -2.751887 4 C px 93 -2.726101 4 C s
Vector 291 Occ=0.000000D+00 E= 4.207863D+00
MO Center= 1.5D+00, 1.6D+00, 5.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.172658 3 C s 130 -3.862986 5 C s
10 3.541475 1 C s 126 3.153494 5 C s
155 -2.811648 6 C s 6 -2.266924 1 C s
102 -2.086393 4 C px 310 -2.065182 12 H s
225 -2.011662 8 C s 83 -1.954752 3 C dxy
Vector 292 Occ=0.000000D+00 E= 4.273252D+00
MO Center= -1.6D+00, 7.3D-01, 1.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.189958 1 C s 6 -3.743123 1 C s
157 -3.613668 6 C py 24 -3.357840 1 C dxx
169 3.266909 6 C dxx 300 3.216846 11 H s
151 3.144710 6 C s 330 -3.160408 14 H s
112 -3.001775 4 C dxy 27 -2.942522 1 C dyy
Vector 293 Occ=0.000000D+00 E= 4.311195D+00
MO Center= -4.4D-01, 1.7D+00, -5.8D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 6.360832 2 C px 11 5.874457 1 C px
70 -5.048896 3 C py 10 4.951532 1 C s
157 4.583138 6 C py 159 -3.354170 6 C s
39 -3.281919 2 C s 68 -3.231860 3 C s
126 2.923988 5 C s 225 2.852454 8 C s
Vector 294 Occ=0.000000D+00 E= 4.334565D+00
MO Center= -6.4D-01, 7.0D-01, -1.4D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.131811 2 C s 10 -6.152880 1 C s
130 -6.168122 5 C s 25 5.956680 1 C dxy
54 5.587988 2 C dxy 68 -5.145785 3 C s
310 -5.025005 12 H s 14 4.364263 1 C s
300 3.825730 11 H s 70 -3.191450 3 C py
Vector 295 Occ=0.000000D+00 E= 4.390598D+00
MO Center= -2.8D-01, -6.5D-02, -2.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 6.655191 3 C py 40 -5.330878 2 C px
127 5.200463 5 C px 98 5.084591 4 C px
157 -4.489802 6 C py 99 3.983644 4 C py
68 -3.939602 3 C s 11 -3.601501 1 C px
126 3.346478 5 C s 141 2.712145 5 C dxy
Vector 296 Occ=0.000000D+00 E= 4.478884D+00
MO Center= -2.6D-01, 2.1D-01, -2.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.584821 1 C s 85 4.546648 3 C dyy
172 -4.186920 6 C dyy 112 -4.141086 4 C dxy
35 -3.982913 2 C s 53 -3.971165 2 C dxx
141 -3.820522 5 C dxy 64 3.752638 3 C s
300 -3.684707 11 H s 24 3.658524 1 C dxx
Vector 297 Occ=0.000000D+00 E= 4.520891D+00
MO Center= -9.7D-02, 4.3D-01, -2.9D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.502553 3 C s 97 -7.481126 4 C s
112 6.184826 4 C dxy 39 -6.109790 2 C s
330 -5.987295 14 H s 72 -4.970165 3 C s
169 4.972953 6 C dxx 300 4.816143 11 H s
320 4.245741 13 H s 85 -4.196823 3 C dyy
Vector 298 Occ=0.000000D+00 E= 4.601757D+00
MO Center= -1.8D+00, -1.9D+00, 1.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 11.699618 7 Cl s 196 -8.491473 7 Cl s
155 6.658397 6 C s 179 6.319267 7 Cl s
126 -5.915993 5 C s 97 5.869239 4 C s
206 -4.482608 7 Cl dxx 209 -4.458898 7 Cl dyy
68 -4.434846 3 C s 211 -4.403884 7 Cl dzz
Vector 299 Occ=0.000000D+00 E= 4.673254D+00
MO Center= -9.4D-01, 1.2D+00, -3.7D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.990517 2 C s 320 2.508816 13 H s
72 -2.218940 3 C s 155 2.124306 6 C s
300 -2.085512 11 H s 10 1.926162 1 C s
97 -1.836862 4 C s 68 -1.755889 3 C s
112 1.700545 4 C dxy 126 -1.630806 5 C s
Vector 300 Occ=0.000000D+00 E= 4.806616D+00
MO Center= -5.8D-01, 3.6D-01, -1.3D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 3.035601 7 Cl s 72 2.901820 3 C s
310 -2.647976 12 H s 155 -2.550451 6 C s
330 2.549831 14 H s 68 2.517902 3 C s
169 -2.101930 6 C dxx 130 -2.023862 5 C s
112 1.929976 4 C dxy 56 1.869926 2 C dyy
Vector 301 Occ=0.000000D+00 E= 4.928958D+00
MO Center= -4.6D-01, 5.8D-01, -3.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.503782 4 C dxy 225 -2.391050 8 C s
97 -2.328082 4 C s 320 2.149692 13 H s
25 -2.036468 1 C dxy 155 -1.997435 6 C s
73 1.884901 3 C px 180 1.823519 7 Cl s
10 1.713363 1 C s 39 -1.716153 2 C s
Vector 302 Occ=0.000000D+00 E= 5.020270D+00
MO Center= 2.7D+00, 1.6D+00, 4.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.778707 3 C s 14 -5.238265 1 C s
44 -3.746608 2 C px 130 -2.739646 5 C s
15 -2.163214 1 C px 159 -1.950684 6 C s
103 -1.930978 4 C py 102 -1.803753 4 C px
225 1.799840 8 C s 131 -1.613658 5 C px
Vector 303 Occ=0.000000D+00 E= 5.065653D+00
MO Center= 8.1D-01, -7.6D-02, -3.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.082394 5 C s 72 -2.494761 3 C s
102 2.209957 4 C px 10 -1.829562 1 C s
39 1.541391 2 C s 44 1.399434 2 C px
155 1.252484 6 C s 123 -1.205296 5 C px
151 -1.188293 6 C s 160 1.177037 6 C px
Vector 304 Occ=0.000000D+00 E= 5.084203D+00
MO Center= 2.2D-01, 6.0D-01, -2.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.310227 3 C s 130 -3.685778 5 C s
14 -2.414249 1 C s 45 1.718299 2 C py
225 -1.708073 8 C s 102 -1.656043 4 C px
131 -1.663533 5 C px 160 1.646419 6 C px
221 -1.517842 8 C s 151 -1.367918 6 C s
Vector 305 Occ=0.000000D+00 E= 5.094113D+00
MO Center= 8.2D-01, 5.8D-02, -1.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.141319 3 C dxy 72 -1.729534 3 C s
35 1.567510 2 C s 70 -1.543918 3 C py
103 1.530138 4 C py 66 -1.496448 3 C py
14 1.473177 1 C s 95 -1.467126 4 C py
37 -1.341176 2 C py 141 1.217092 5 C dxy
Vector 306 Occ=0.000000D+00 E= 5.168259D+00
MO Center= -1.2D+00, 1.5D+00, -5.5D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 4.537470 1 C dxy 169 3.873239 6 C dxx
54 3.837945 2 C dxy 300 3.605580 11 H s
27 -3.368363 1 C dyy 330 -3.003981 14 H s
6 -2.961746 1 C s 310 -2.853023 12 H s
56 2.816667 2 C dyy 97 2.687420 4 C s
Vector 307 Occ=0.000000D+00 E= 5.253942D+00
MO Center= 2.2D+00, 6.7D-02, -5.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 2.154445 8 C px 130 2.047868 5 C s
68 1.917091 3 C s 69 1.842657 3 C px
25 1.485654 1 C dxy 54 1.335656 2 C dxy
35 1.234165 2 C s 247 1.230507 9 O px
56 1.127741 2 C dyy 279 -1.112287 10 O s
Vector 308 Occ=0.000000D+00 E= 5.281907D+00
MO Center= -1.9D-01, 5.0D-01, -9.7D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 3.723653 3 C dxy 66 -2.678919 3 C py
170 2.461438 6 C dxy 36 2.374325 2 C px
153 2.300774 6 C py 123 -2.153569 5 C px
7 2.140862 1 C px 56 1.852202 2 C dyy
94 -1.814748 4 C px 95 -1.586023 4 C py
Vector 309 Occ=0.000000D+00 E= 5.576157D+00
MO Center= 2.6D+00, 1.5D+00, 4.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.894153 3 C s 221 -1.795650 8 C s
276 1.716760 10 O px 217 1.383600 8 C s
130 -1.277577 5 C s 250 -1.253511 9 O s
238 1.183190 8 C dyy 272 -1.127840 10 O px
239 1.015012 8 C dyz 340 0.975096 15 H s
Vector 310 Occ=0.000000D+00 E= 5.991310D+00
MO Center= 2.6D+00, 1.2D+00, 2.4D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.547156 2 C s 218 -1.494504 8 C px
221 1.478285 8 C s 68 -1.433414 3 C s
72 -1.426138 3 C s 14 1.255204 1 C s
340 1.217169 15 H s 82 -1.184085 3 C dxx
112 -1.187644 4 C dxy 277 -1.111293 10 O py
Vector 311 Occ=0.000000D+00 E= 6.346870D+00
MO Center= 2.7D+00, 4.7D-01, -3.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.176222 4 C s 219 2.060699 8 C py
236 2.056264 8 C dxy 217 -1.780573 8 C s
220 1.619277 8 C pz 237 1.515877 8 C dxz
70 1.448862 3 C py 248 1.443546 9 O py
250 1.417481 9 O s 249 1.153567 9 O pz
Vector 312 Occ=0.000000D+00 E= 6.787386D+00
MO Center= 2.9D+00, 2.6D-01, -4.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.513696 3 C py 260 -1.239880 9 O dxz
39 -1.157405 2 C s 98 1.064931 4 C px
130 1.009228 5 C s 14 -0.878567 1 C s
127 0.739613 5 C px 266 0.643602 9 O dxz
259 0.630536 9 O dxy 126 0.612168 5 C s
Vector 313 Occ=0.000000D+00 E= 6.853294D+00
MO Center= 2.8D+00, 1.3D+00, 3.0D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
289 -1.230440 10 O dxz 288 1.148662 10 O dxy
39 -0.790290 2 C s 294 -0.751383 10 O dxy
70 0.702790 3 C py 130 0.693262 5 C s
295 0.675044 10 O dxz 83 0.635109 3 C dxy
236 0.624178 8 C dxy 14 -0.426584 1 C s
Vector 314 Occ=0.000000D+00 E= 6.869326D+00
MO Center= 2.9D+00, -6.3D-02, -7.3D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.201992 3 C s 259 -1.099808 9 O dxy
14 -1.067411 1 C s 262 -1.008302 9 O dyz
236 -0.951559 8 C dxy 39 -0.887676 2 C s
250 -0.790871 9 O s 265 0.782422 9 O dxy
223 -0.774904 8 C py 279 0.736336 10 O s
Vector 315 Occ=0.000000D+00 E= 6.971326D+00
MO Center= 2.8D+00, 1.2D+00, 2.2D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 1.028148 8 C s 159 -0.917577 6 C s
290 -0.869262 10 O dyy 292 0.797074 10 O dzz
43 0.721071 2 C s 70 -0.683101 3 C py
72 -0.638812 3 C s 40 0.595215 2 C px
97 -0.595977 4 C s 296 0.591520 10 O dyy
Vector 316 Occ=0.000000D+00 E= 7.094517D+00
MO Center= 2.9D+00, 2.1D-01, -5.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.194745 3 C px 260 -0.867608 9 O dxz
85 -0.828655 3 C dyy 261 -0.750015 9 O dyy
266 0.690783 9 O dxz 288 -0.687243 10 O dxy
263 0.680711 9 O dzz 259 0.660846 9 O dxy
72 0.637208 3 C s 240 -0.614841 8 C dzz
Vector 317 Occ=0.000000D+00 E= 7.156465D+00
MO Center= 2.8D+00, 1.0D+00, 5.3D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 2.182770 10 O s 236 1.909717 8 C dxy
83 1.361161 3 C dxy 280 -1.138277 10 O px
237 1.104935 8 C dxz 223 -0.916114 8 C py
287 -0.851066 10 O dxx 340 -0.843393 15 H s
217 -0.823413 8 C s 298 -0.733372 10 O dzz
Vector 318 Occ=0.000000D+00 E= 7.216234D+00
MO Center= 2.8D+00, 7.9D-01, -1.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 -3.554275 10 O s 250 3.252813 9 O s
223 1.767610 8 C py 224 1.481941 8 C pz
291 1.368631 10 O dyz 297 -1.172126 10 O dyz
280 1.095008 10 O px 254 1.087805 9 O s
236 1.067499 8 C dxy 262 -1.066819 9 O dyz
Vector 319 Occ=0.000000D+00 E= 7.300237D+00
MO Center= 2.9D+00, 5.5D-01, -2.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 3.265493 10 O s 250 3.097491 9 O s
72 -2.073435 3 C s 238 -1.877195 8 C dyy
69 1.788232 3 C px 340 -1.770131 15 H s
283 -1.725359 10 O s 239 -1.713303 8 C dyz
280 -1.626116 10 O px 251 -1.486117 9 O px
Vector 320 Occ=0.000000D+00 E= 7.393488D+00
MO Center= 2.8D+00, 9.8D-01, 2.8D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.517359 3 C s 250 -3.442336 9 O s
235 2.747713 8 C dxx 279 -2.618751 10 O s
39 -2.484982 2 C s 225 -2.384196 8 C s
217 2.269779 8 C s 97 -2.152162 4 C s
64 -1.847754 3 C s 221 -1.821512 8 C s
Vector 321 Occ=0.000000D+00 E= 7.475927D+00
MO Center= 2.8D+00, 1.4D+00, 3.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 1.822606 15 H s 279 -1.613252 10 O s
72 -1.385494 3 C s 294 1.356966 10 O dxy
222 -1.303843 8 C px 295 1.303873 10 O dxz
288 -1.240401 10 O dxy 289 -1.246324 10 O dxz
68 -1.205107 3 C s 235 1.129217 8 C dxx
Vector 322 Occ=0.000000D+00 E= 8.529160D+00
MO Center= -7.9D-01, 3.0D-01, -2.9D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.387657 5 C s 151 3.120603 6 C s
93 3.066380 4 C s 35 2.772870 2 C s
6 2.686494 1 C s 155 2.554001 6 C s
97 2.460022 4 C s 64 2.391345 3 C s
126 2.237334 5 C s 196 -2.105748 7 Cl s
Vector 323 Occ=0.000000D+00 E= 8.664420D+00
MO Center= -6.6D-01, 5.9D-01, -2.1D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -4.066992 5 C s 35 4.012157 2 C s
126 -3.269624 5 C s 6 3.149645 1 C s
39 2.952952 2 C s 10 2.447748 1 C s
93 -2.226654 4 C s 97 -1.878080 4 C s
52 -1.816261 2 C dzz 139 1.817231 5 C dzz
Vector 324 Occ=0.000000D+00 E= 8.678471D+00
MO Center= -5.0D-01, 4.5D-01, -2.0D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.216350 3 C s 151 -3.560913 6 C s
68 3.344520 3 C s 93 3.139139 4 C s
155 -3.119094 6 C s 6 -2.751465 1 C s
10 -1.958170 1 C s 81 -1.922064 3 C dzz
76 -1.900746 3 C dxx 79 -1.889873 3 C dyy
Vector 325 Occ=0.000000D+00 E= 8.836511D+00
MO Center= 2.2D+00, 6.0D-01, -1.8D-01, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 7.937805 8 C s 217 5.781670 8 C s
72 -3.864318 3 C s 232 -3.080464 8 C dyy
234 -3.073584 8 C dzz 229 -3.050198 8 C dxx
238 -2.886816 8 C dyy 240 -2.785349 8 C dzz
235 -2.744242 8 C dxx 225 1.956334 8 C s
Vector 326 Occ=0.000000D+00 E= 8.908349D+00
MO Center= -7.0D-01, 4.3D-01, -1.1D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.096831 5 C s 39 -5.803915 2 C s
72 -5.628260 3 C s 126 -5.160831 5 C s
225 4.914256 8 C s 155 3.793964 6 C s
122 -3.271685 5 C s 35 -3.117488 2 C s
14 -2.988213 1 C s 97 2.845250 4 C s
Vector 327 Occ=0.000000D+00 E= 8.920048D+00
MO Center= -7.4D-01, 5.5D-01, -1.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.535740 3 C s 14 -6.504038 1 C s
10 5.446301 1 C s 155 -5.197218 6 C s
97 4.910336 4 C s 68 -4.450146 3 C s
6 2.974930 1 C s 151 -2.792363 6 C s
93 2.713375 4 C s 64 -2.567759 3 C s
Vector 328 Occ=0.000000D+00 E= 9.026845D+00
MO Center= -4.1D-01, 5.9D-01, -3.1D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.255679 3 C s 39 -6.787166 2 C s
97 -6.591459 4 C s 10 6.368784 1 C s
126 5.939017 5 C s 155 -5.614869 6 C s
35 -2.549564 2 C s 64 2.406565 3 C s
6 2.372247 1 C s 93 -2.350945 4 C s
Vector 329 Occ=0.000000D+00 E= 1.434509D+01
MO Center= -2.0D+00, -2.3D+00, 1.6D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 5.536618 7 Cl s 179 4.866572 7 Cl s
196 -3.784621 7 Cl s 177 -3.142991 7 Cl s
200 -2.657711 7 Cl dxx 203 -2.658838 7 Cl dyy
205 -2.659573 7 Cl dzz 206 -2.168547 7 Cl dxx
209 -2.154746 7 Cl dyy 211 -2.160462 7 Cl dzz
Vector 330 Occ=0.000000D+00 E= 1.762197D+01
MO Center= 2.9D+00, 1.1D+00, 1.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.528887 10 O s 279 4.655815 10 O s
246 4.348016 9 O s 250 3.375620 9 O s
287 -2.753098 10 O dxx 290 -2.750600 10 O dyy
292 -2.751810 10 O dzz 225 2.721202 8 C s
283 -2.307497 10 O s 296 -2.223723 10 O dyy
Vector 331 Occ=0.000000D+00 E= 1.783953D+01
MO Center= 2.9D+00, 4.2D-01, -3.9D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.298015 9 O s 250 6.126789 9 O s
275 -4.194401 10 O s 279 -4.112679 10 O s
258 -2.764864 9 O dxx 261 -2.760460 9 O dyy
263 -2.763467 9 O dzz 264 -2.328224 9 O dxx
267 -2.317794 9 O dyy 269 -2.329031 9 O dzz
Vector 332 Occ=0.000000D+00 E= 2.586285D+01
MO Center= -2.0D+00, -2.3D+00, 1.6D-01, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 3.439720 7 Cl pz 183 3.408314 7 Cl pz
189 -2.431506 7 Cl pz 192 1.289336 7 Cl pz
195 -0.614688 7 Cl pz 199 0.286601 7 Cl pz
225 0.202581 8 C s 72 -0.199028 3 C s
184 0.184090 7 Cl px 181 0.182416 7 Cl px
Vector 333 Occ=0.000000D+00 E= 2.621535D+01
MO Center= -2.0D+00, -2.3D+00, 1.6D-01, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.135180 7 Cl px 181 3.116797 7 Cl px
187 -2.280261 7 Cl px 14 1.929978 1 C s
127 -1.863233 5 C px 97 1.628910 4 C s
72 -1.538047 3 C s 185 -1.504249 7 Cl py
182 -1.495428 7 Cl py 155 -1.400104 6 C s
Vector 334 Occ=0.000000D+00 E= 2.766482D+01
MO Center= -2.0D+00, -2.3D+00, 1.6D-01, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.842127 4 C s 155 4.679745 6 C s
126 -4.108322 5 C s 68 -3.748360 3 C s
10 -3.646300 1 C s 182 -3.263735 7 Cl py
185 -3.239667 7 Cl py 128 -2.760983 5 C py
188 2.657124 7 Cl py 39 2.587739 2 C s
Vector 335 Occ=0.000000D+00 E= 3.449101D+01
MO Center= -7.0D-01, 5.1D-01, -1.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.897636 1 C s 97 2.846322 4 C s
93 2.771371 4 C s 35 2.728324 2 C s
151 2.704630 6 C s 126 2.676828 5 C s
6 2.641674 1 C s 196 -2.556328 7 Cl s
122 2.348076 5 C s 155 2.261083 6 C s
Vector 336 Occ=0.000000D+00 E= 3.565110D+01
MO Center= -7.7D-02, 3.9D-01, -4.1D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 6.939579 8 C s 155 -6.264702 6 C s
151 -4.056420 6 C s 97 3.398141 4 C s
217 3.374135 8 C s 72 3.281179 3 C s
147 3.209759 6 C s 213 -2.950434 8 C s
68 -2.880514 3 C s 169 2.585341 6 C dxx
Vector 337 Occ=0.000000D+00 E= 3.582553D+01
MO Center= 1.1D-01, 5.9D-01, -5.5D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.338114 2 C s 93 -4.119177 4 C s
35 3.976438 2 C s 97 -3.860720 4 C s
130 -3.859104 5 C s 14 3.383157 1 C s
31 -3.140545 2 C s 89 3.029213 4 C s
225 -2.452373 8 C s 53 -2.386869 2 C dxx
Vector 338 Occ=0.000000D+00 E= 3.591390D+01
MO Center= -1.0D+00, 1.1D+00, -2.6D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.599230 1 C s 14 -7.368067 1 C s
6 4.509414 1 C s 72 4.528798 3 C s
130 3.859769 5 C s 126 -3.753845 5 C s
2 -3.680200 1 C s 68 -3.317921 3 C s
97 3.276685 4 C s 27 -2.876192 1 C dyy
Vector 339 Occ=0.000000D+00 E= 3.604106D+01
MO Center= 4.0D-01, 6.3D-01, -7.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 5.769244 8 C s 72 -4.102411 3 C s
155 3.827514 6 C s 217 3.314893 8 C s
35 -3.283466 2 C s 213 -2.807498 8 C s
151 2.530301 6 C s 39 -2.391396 2 C s
31 2.220107 2 C s 238 -2.200922 8 C dyy
Vector 340 Occ=0.000000D+00 E= 3.613959D+01
MO Center= -9.0D-02, -2.3D-03, -1.6D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.290756 3 C s 130 -6.309791 5 C s
126 6.180972 5 C s 225 -5.661864 8 C s
68 -5.396738 3 C s 64 -4.166374 3 C s
122 4.004406 5 C s 155 -3.356368 6 C s
60 3.072873 3 C s 118 -3.061215 5 C s
Vector 341 Occ=0.000000D+00 E= 3.647980D+01
MO Center= -3.3D-01, 3.4D-01, -2.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -5.641194 4 C s 68 5.518709 3 C s
126 4.666426 5 C s 39 -3.956539 2 C s
155 -3.612861 6 C s 10 3.491917 1 C s
93 -3.163449 4 C s 64 3.102598 3 C s
151 -3.046901 6 C s 6 2.901602 1 C s
Vector 342 Occ=0.000000D+00 E= 6.692193D+01
MO Center= 2.9D+00, 8.9D-01, -4.1D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.083958 9 O s 275 4.099634 10 O s
279 3.992318 10 O s 246 3.510531 9 O s
271 -3.256501 10 O s 225 3.024261 8 C s
242 -2.844429 9 O s 283 -2.236929 10 O s
72 -2.038241 3 C s 270 2.040338 10 O s
Vector 343 Occ=0.000000D+00 E= 6.753359D+01
MO Center= 2.9D+00, 6.4D-01, -2.2D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 5.751011 9 O s 279 -4.798674 10 O s
246 3.890164 9 O s 275 -3.440180 10 O s
242 -3.293385 9 O s 271 2.882298 10 O s
283 2.233368 10 O s 241 2.048025 9 O s
264 -1.957855 9 O dxx 269 -1.960033 9 O dzz
Vector 344 Occ=0.000000D+00 E= 2.211150D+02
MO Center= -2.0D+00, -2.3D+00, 1.6D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 1.979247 7 Cl s 177 -1.767247 7 Cl s
175 -1.555325 7 Cl s 180 1.239586 7 Cl s
179 1.087289 7 Cl s 196 -0.867563 7 Cl s
178 0.772443 7 Cl s 200 -0.627838 7 Cl dxx
203 -0.627996 7 Cl dyy 205 -0.628217 7 Cl dzz
center of mass
--------------
x = -0.00464385 y = -0.10534016 z = -0.00758042
moments of inertia (a.u.)
------------------
1300.068889360538 -805.047448466358 99.286410856056
-805.047448466358 2136.516838913254 1.005707059682
99.286410856056 1.005707059682 3315.874067059321
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 -1.346932 -0.562904 -0.562904 -0.221125
1 0 1 0 1.140816 0.762945 0.762945 -0.385074
1 0 0 1 0.640968 0.261626 0.261626 0.117715
2 2 0 0 -56.181180 -560.893570 -560.893570 1065.605959
2 1 1 0 -1.516648 -196.655223 -196.655223 391.793799
2 1 0 1 3.298217 24.349864 24.349864 -45.401511
2 0 2 0 -43.392462 -345.626173 -345.626173 647.859884
2 0 1 1 0.797912 -1.192874 -1.192874 3.183659
2 0 0 2 -49.041153 -40.677886 -40.677886 32.314618
Line search:
step= 1.00 grad=-1.6D-04 hess= 5.2D-05 energy= -880.580918 mode=downhill
new step= 1.59 predicted energy= -880.580936
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 3
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.43484570 1.62755391 -0.03331199
2 C 6.0000 -0.05022414 1.73619049 -0.08788334
3 C 6.0000 0.73662766 0.58343815 -0.07057811
4 C 6.0000 0.13710361 -0.67437645 -0.00974788
5 C 6.0000 -1.24325348 -0.75827071 0.05996933
6 C 6.0000 -2.04113574 0.38032268 0.04955391
7 Cl 17.0000 -2.00394594 -2.33985790 0.15634653
8 C 6.0000 2.23315078 0.64204047 -0.15434044
9 O 8.0000 2.89440709 -0.13703321 -0.77545221
10 O 8.0000 2.82266063 1.66632063 0.52215241
11 H 1.0000 -2.04848966 2.51725275 -0.06048863
12 H 1.0000 0.40958265 2.71114585 -0.18017841
13 H 1.0000 0.74933446 -1.56338323 -0.02116653
14 H 1.0000 -3.11557787 0.28646818 0.09798774
15 H 1.0000 2.17069690 2.11730338 1.07127576
Atomic Mass
-----------
C 12.000000
Cl 34.968850
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 549.4835320315
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.2654211376 -0.4783023439 0.1150679645
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
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 : 15
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 348
number of shells: 144
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
Cl 1.00 88 17.0 590
O 0.60 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 754
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 : 8.36083E-07
Largest S eigenvalue : 7.67385E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
8.36D-07 2.18D-06 5.20D-06 7.67D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 1295.7
Time prior to 1st pass: 1295.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250070
Stack Space remaining (MW): 62.26 62256996
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -880.5808626773 -1.43D+03 1.37D-04 4.11D-04 1320.4
d= 0,ls=0.0,diis 2 -880.5809336996 -7.10D-05 2.96D-05 1.88D-05 1344.5
d= 0,ls=0.0,diis 3 -880.5809313814 2.32D-06 1.60D-05 4.35D-05 1368.7
d= 0,ls=0.0,diis 4 -880.5809359426 -4.56D-06 3.92D-06 1.82D-06 1393.2
d= 0,ls=0.0,diis 5 -880.5809361096 -1.67D-07 1.53D-06 2.60D-07 1417.7
Total DFT energy = -880.580936109615
One electron energy = -2296.184181234923
Coulomb energy = 951.444525592044
Exchange-Corr. energy = -85.324812498270
Nuclear repulsion energy = 549.483532031533
Numeric. integr. density = 80.000015750123
Total iterative time = 121.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.015709D+02
MO Center= -2.0D+00, -2.3D+00, 1.6D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.653933 7 Cl s 175 0.411634 7 Cl s
Vector 2 Occ=2.000000D+00 E=-1.919213D+01
MO Center= 2.8D+00, 1.7D+00, 5.2D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.552678 10 O s 271 0.463357 10 O s
279 0.034155 10 O s
Vector 3 Occ=2.000000D+00 E=-1.913150D+01
MO Center= 2.9D+00, -1.4D-01, -7.8D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.552657 9 O s 242 0.463376 9 O s
250 0.038987 9 O s
Vector 4 Occ=2.000000D+00 E=-1.032641D+01
MO Center= 2.2D+00, 6.4D-01, -1.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.565287 8 C s 213 0.453026 8 C s
221 0.065561 8 C s 217 0.032350 8 C s
Vector 5 Occ=2.000000D+00 E=-1.026644D+01
MO Center= -1.2D+00, -7.6D-01, 6.0D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565247 5 C s 118 0.452810 5 C s
126 0.050172 5 C s 130 -0.042536 5 C s
122 0.036222 5 C s 72 0.030604 3 C s
Vector 6 Occ=2.000000D+00 E=-1.022775D+01
MO Center= 7.4D-01, 5.8D-01, -7.1D-02, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564774 3 C s 60 0.452264 3 C s
68 0.052018 3 C s 72 -0.049541 3 C s
64 0.035971 3 C s 14 0.026413 1 C s
Vector 7 Occ=2.000000D+00 E=-1.021832D+01
MO Center= -9.1D-02, 1.7D+00, -8.6D-02, r^2= 9.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.556571 2 C s 31 0.445843 2 C s
1 0.094197 1 C s 2 0.075550 1 C s
39 0.045069 2 C s 35 0.039085 2 C s
130 -0.029931 5 C s
Vector 8 Occ=2.000000D+00 E=-1.021729D+01
MO Center= -2.0D+00, 5.2D-01, 4.0D-02, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.532619 6 C s 147 0.426728 6 C s
1 0.181645 1 C s 2 0.145608 1 C s
30 -0.051400 2 C s 155 0.051639 6 C s
31 -0.041045 2 C s 151 0.034030 6 C s
72 -0.033359 3 C s
Vector 9 Occ=2.000000D+00 E=-1.021636D+01
MO Center= -1.4D+00, 1.4D+00, -2.5D-02, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.520356 1 C s 2 0.416845 1 C s
146 -0.186337 6 C s 147 -0.149235 6 C s
88 -0.085530 4 C s 30 -0.081542 2 C s
89 -0.068331 4 C s 31 -0.065281 2 C s
10 0.046658 1 C s 6 0.035200 1 C s
Vector 10 Occ=2.000000D+00 E=-1.021630D+01
MO Center= 1.0D-01, -6.2D-01, -1.0D-02, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.558418 4 C s 89 0.447353 4 C s
1 0.082284 1 C s 2 0.066145 1 C s
97 0.046609 4 C s 14 -0.036511 1 C s
93 0.036685 4 C s
Vector 11 Occ=2.000000D+00 E=-9.485119D+00
MO Center= -2.0D+00, -2.3D+00, 1.6D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.612124 7 Cl s 177 0.500745 7 Cl s
176 -0.327279 7 Cl s 175 -0.121773 7 Cl s
Vector 12 Occ=2.000000D+00 E=-7.249594D+00
MO Center= -2.0D+00, -2.3D+00, 1.6D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 1.109522 7 Cl py 181 0.534785 7 Cl px
185 0.300048 7 Cl py 184 0.144622 7 Cl px
183 -0.066951 7 Cl pz 188 0.047520 7 Cl py
Vector 13 Occ=2.000000D+00 E=-7.239947D+00
MO Center= -2.0D+00, -2.3D+00, 1.6D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.231584 7 Cl pz 186 0.332920 7 Cl pz
181 0.062374 7 Cl px 189 0.052049 7 Cl pz
182 0.044252 7 Cl py
Vector 14 Occ=2.000000D+00 E=-7.239536D+00
MO Center= -2.0D+00, -2.3D+00, 1.6D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 1.110235 7 Cl px 182 -0.537356 7 Cl py
184 0.300123 7 Cl px 185 -0.145260 7 Cl py
187 0.046832 7 Cl px 183 -0.036921 7 Cl pz
Vector 15 Occ=2.000000D+00 E=-1.122626D+00
MO Center= 2.6D+00, 1.0D+00, 1.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 0.408546 10 O s 246 0.260595 9 O s
279 0.252747 10 O s 217 0.222350 8 C s
250 0.147494 9 O s 271 -0.137146 10 O s
221 0.100381 8 C s 213 -0.097573 8 C s
242 -0.088627 9 O s 270 -0.088976 10 O s
Vector 16 Occ=2.000000D+00 E=-1.044489D+00
MO Center= 2.7D+00, 6.3D-01, -1.9D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 0.406584 9 O s 275 -0.327262 10 O s
250 0.278612 9 O s 279 -0.202898 10 O s
242 -0.139494 9 O s 271 0.109480 10 O s
219 -0.104276 8 C py 217 0.098558 8 C s
241 -0.090597 9 O s 215 -0.087455 8 C py
Vector 17 Occ=2.000000D+00 E=-9.198125D-01
MO Center= -1.0D+00, -4.3D-01, 3.9D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.319706 7 Cl s 122 0.267664 5 C s
93 0.197608 4 C s 151 0.189728 6 C s
178 -0.181497 7 Cl s 35 0.145784 2 C s
64 0.143876 3 C s 6 0.137664 1 C s
180 0.121832 7 Cl s 126 0.102108 5 C s
Vector 18 Occ=2.000000D+00 E=-8.665068D-01
MO Center= -1.0D+00, -5.6D-01, 4.6D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.481108 7 Cl s 178 -0.271245 7 Cl s
35 -0.204023 2 C s 64 -0.204781 3 C s
180 0.198639 7 Cl s 6 -0.164586 1 C s
177 -0.150314 7 Cl s 196 0.138807 7 Cl s
43 -0.085942 2 C s 122 0.083833 5 C s
Vector 19 Occ=2.000000D+00 E=-7.992258D-01
MO Center= -5.7D-01, 5.4D-01, -1.8D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.265044 6 C s 6 0.254131 1 C s
64 -0.254513 3 C s 93 -0.211046 4 C s
155 0.102146 6 C s 147 -0.099114 6 C s
60 0.094817 3 C s 2 -0.093163 1 C s
68 -0.090516 3 C s 217 -0.090876 8 C s
Vector 20 Occ=2.000000D+00 E=-7.679825D-01
MO Center= -7.4D-01, 6.2D-03, 1.0D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.341799 7 Cl s 35 0.270622 2 C s
122 -0.230825 5 C s 93 -0.211668 4 C s
178 -0.190227 7 Cl s 180 0.155675 7 Cl s
151 -0.121487 6 C s 6 0.115650 1 C s
196 0.110243 7 Cl s 97 -0.106581 4 C s
Vector 21 Occ=2.000000D+00 E=-6.787983D-01
MO Center= 2.5D-01, 5.8D-01, 3.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.246349 8 C s 151 0.230022 6 C s
93 -0.171315 4 C s 64 0.152810 3 C s
246 -0.124395 9 O s 35 -0.122639 2 C s
250 -0.113865 9 O s 123 -0.111147 5 C px
65 0.106945 3 C px 275 -0.098647 10 O s
Vector 22 Occ=2.000000D+00 E=-6.407285D-01
MO Center= -6.2D-01, 6.0D-01, -7.6D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.239902 1 C s 122 -0.206490 5 C s
35 -0.190090 2 C s 93 0.167916 4 C s
153 0.140594 6 C py 179 0.133541 7 Cl s
66 -0.124458 3 C py 300 0.105613 11 H s
10 0.101542 1 C s 149 0.099804 6 C py
Vector 23 Occ=2.000000D+00 E=-6.306444D-01
MO Center= 1.9D+00, 1.1D+00, 3.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.214719 10 O py 278 0.190458 10 O pz
217 -0.151154 8 C s 340 0.151729 15 H s
273 0.146317 10 O py 281 0.139573 10 O py
274 0.130130 10 O pz 339 0.128344 15 H s
282 0.122124 10 O pz 122 -0.118320 5 C s
Vector 24 Occ=2.000000D+00 E=-5.738940D-01
MO Center= 2.8D-02, 5.0D-01, -4.2D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.158876 3 C px 179 -0.152350 7 Cl s
37 0.141308 2 C py 122 0.137419 5 C s
95 -0.126478 4 C py 217 0.124722 8 C s
310 0.117143 12 H s 180 -0.111890 7 Cl s
64 -0.111196 3 C s 61 0.109874 3 C px
Vector 25 Occ=2.000000D+00 E=-5.276657D-01
MO Center= -4.7D-01, 4.8D-01, 4.2D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.174800 6 C px 330 -0.149109 14 H s
217 0.138108 8 C s 6 0.125620 1 C s
122 0.124099 5 C s 148 0.124658 6 C px
329 -0.122209 14 H s 93 -0.111861 4 C s
151 -0.110437 6 C s 94 -0.104319 4 C px
Vector 26 Occ=2.000000D+00 E=-5.118906D-01
MO Center= -3.2D-01, 4.8D-01, -3.4D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.169847 6 C py 66 0.163890 3 C py
123 0.161002 5 C px 36 0.150621 2 C px
7 -0.144292 1 C px 94 -0.138283 4 C px
149 0.117654 6 C py 62 0.115834 3 C py
119 0.113791 5 C px 32 0.105816 2 C px
Vector 27 Occ=2.000000D+00 E=-4.780016D-01
MO Center= -7.6D-01, 3.4D-01, 1.2D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.186664 7 Cl py 8 0.158170 1 C py
64 0.151489 3 C s 182 -0.130737 7 Cl py
300 0.123348 11 H s 95 0.121038 4 C py
151 -0.121123 6 C s 299 0.115519 11 H s
4 0.111185 1 C py 180 -0.104186 7 Cl s
Vector 28 Occ=2.000000D+00 E=-4.740619D-01
MO Center= 2.4D+00, 4.9D-01, -2.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.212383 8 C pz 250 0.193591 9 O s
248 -0.188198 9 O py 246 0.173423 9 O s
247 0.153011 9 O px 277 -0.150915 10 O py
216 0.145487 8 C pz 252 -0.137172 9 O py
244 -0.132652 9 O py 281 -0.130632 10 O py
Vector 29 Occ=2.000000D+00 E=-4.621999D-01
MO Center= -2.6D-01, 1.8D-02, -5.8D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.190405 7 Cl py 124 -0.157512 5 C py
37 -0.140852 2 C py 182 -0.129965 7 Cl py
190 0.125303 7 Cl px 180 -0.118867 7 Cl s
95 -0.116109 4 C py 300 -0.105141 11 H s
120 -0.103996 5 C py 8 -0.102834 1 C py
Vector 30 Occ=2.000000D+00 E=-4.589640D-01
MO Center= 1.6D+00, 3.1D-01, -2.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -0.203376 9 O pz 14 0.195415 1 C s
250 0.168924 9 O s 219 0.158132 8 C py
253 -0.148740 9 O pz 278 -0.148700 10 O pz
245 -0.142341 9 O pz 246 0.129772 9 O s
225 -0.124345 8 C s 282 -0.121798 10 O pz
Vector 31 Occ=2.000000D+00 E=-4.240510D-01
MO Center= 3.6D-01, 6.2D-01, 8.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 0.185190 10 O px 280 0.146087 10 O px
130 0.141491 5 C s 272 0.128566 10 O px
192 -0.120899 7 Cl pz 125 -0.119023 5 C pz
248 -0.118466 9 O py 279 0.116645 10 O s
225 0.113246 8 C s 152 0.108378 6 C px
Vector 32 Occ=2.000000D+00 E=-4.208745D-01
MO Center= -4.4D-01, 3.3D-01, 1.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 0.163507 10 O px 192 0.160426 7 Cl pz
125 0.158685 5 C pz 72 -0.139846 3 C s
280 0.125612 10 O px 152 0.121866 6 C px
272 0.113293 10 O px 279 0.113816 10 O s
154 0.107736 6 C pz 96 0.106421 4 C pz
Vector 33 Occ=2.000000D+00 E=-3.981618D-01
MO Center= 4.6D-01, 4.4D-01, 1.6D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 0.171751 10 O px 218 -0.149578 8 C px
248 -0.138920 9 O py 280 0.136210 10 O px
94 -0.133480 4 C px 123 0.132101 5 C px
279 0.127061 10 O s 7 0.121317 1 C px
152 -0.121479 6 C px 272 0.120076 10 O px
Vector 34 Occ=2.000000D+00 E=-3.927496D-01
MO Center= -4.9D-01, 3.3D-01, 2.0D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.177768 3 C py 191 -0.175664 7 Cl py
95 -0.162395 4 C py 37 -0.144432 2 C py
153 -0.144118 6 C py 8 0.141674 1 C py
62 0.125239 3 C py 124 0.122569 5 C py
182 0.121410 7 Cl py 225 0.120383 8 C s
Vector 35 Occ=2.000000D+00 E=-3.596414D-01
MO Center= -9.2D-01, -6.0D-01, 8.8D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.401602 7 Cl pz 183 -0.248692 7 Cl pz
195 0.244377 7 Cl pz 72 0.221731 3 C s
189 0.186433 7 Cl pz 38 -0.156765 2 C pz
67 -0.126130 3 C pz 9 -0.119077 1 C pz
42 -0.118544 2 C pz 14 -0.112733 1 C s
Vector 36 Occ=2.000000D+00 E=-3.424251D-01
MO Center= 2.5D+00, 7.6D-01, -7.5D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.836779 3 C s 14 -0.490975 1 C s
130 -0.367166 5 C s 44 -0.346355 2 C px
278 0.238010 10 O pz 249 -0.231915 9 O pz
282 0.218426 10 O pz 102 -0.206502 4 C px
15 -0.194009 1 C px 253 -0.192070 9 O pz
Vector 37 Occ=2.000000D+00 E=-3.331540D-01
MO Center= -1.8D+00, -2.1D+00, 1.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.486505 7 Cl px 193 0.327644 7 Cl px
181 -0.304511 7 Cl px 191 -0.240659 7 Cl py
187 0.231984 7 Cl px 14 -0.208270 1 C s
194 -0.161700 7 Cl py 72 0.152008 3 C s
182 0.150856 7 Cl py 155 0.114830 6 C s
Vector 38 Occ=2.000000D+00 E=-3.065874D-01
MO Center= 1.3D+00, 3.3D-01, -2.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.243919 9 O px 251 0.220319 9 O px
243 0.168765 9 O px 248 0.162160 9 O py
252 0.139643 9 O py 9 -0.130506 1 C pz
154 -0.127529 6 C pz 67 0.113061 3 C pz
244 0.112892 9 O py 65 0.110979 3 C px
Vector 39 Occ=2.000000D+00 E=-2.883833D-01
MO Center= 7.4D-01, 2.9D-01, -2.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.234197 9 O px 251 0.213269 9 O px
72 -0.167893 3 C s 67 -0.166868 3 C pz
96 -0.164424 4 C pz 243 0.162136 9 O px
154 0.152862 6 C pz 9 0.150934 1 C pz
100 -0.131386 4 C pz 14 0.128543 1 C s
Vector 40 Occ=2.000000D+00 E=-2.773041D-01
MO Center= -9.9D-01, -3.3D-01, 3.7D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.320768 7 Cl pz 195 0.232804 7 Cl pz
125 -0.200465 5 C pz 38 0.199468 2 C pz
183 -0.195482 7 Cl pz 42 0.178251 2 C pz
129 -0.166996 5 C pz 189 0.150328 7 Cl pz
96 -0.134292 4 C pz 34 0.132076 2 C pz
Vector 41 Occ=0.000000D+00 E=-7.276839D-02
MO Center= 1.6D-01, 4.8D-01, -7.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.365559 3 C pz 162 0.326267 6 C pz
158 0.287084 6 C pz 71 0.264640 3 C pz
72 0.228748 3 C s 154 0.205955 6 C pz
46 -0.202139 2 C pz 67 0.200556 3 C pz
130 -0.184125 5 C s 42 -0.181527 2 C pz
Vector 42 Occ=0.000000D+00 E=-5.221881D-02
MO Center= -5.9D-01, 4.9D-01, 5.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -0.424706 2 C pz 17 0.410971 1 C pz
133 -0.397651 5 C pz 104 0.345536 4 C pz
13 0.315968 1 C pz 129 -0.313615 5 C pz
100 0.294663 4 C pz 42 -0.292913 2 C pz
125 -0.222714 5 C pz 341 -0.218994 15 H s
Vector 43 Occ=0.000000D+00 E=-2.544778D-02
MO Center= 7.6D-03, 2.3D+00, 6.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 1.672822 8 C s 302 -1.611664 11 H s
132 1.288444 5 C py 15 -1.224286 1 C px
73 -1.217527 3 C px 43 1.184409 2 C s
312 -1.125954 12 H s 130 0.948862 5 C s
196 0.857388 7 Cl s 342 -0.794875 15 H s
Vector 44 Occ=0.000000D+00 E=-7.067089D-03
MO Center= -1.2D+00, 6.7D-01, 5.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 2.695800 7 Cl s 130 -2.312458 5 C s
332 1.600444 14 H s 302 1.462812 11 H s
132 1.410953 5 C py 72 1.302011 3 C s
14 -1.103712 1 C s 45 1.017649 2 C py
160 0.946874 6 C px 342 -0.938288 15 H s
Vector 45 Occ=0.000000D+00 E=-1.070958D-03
MO Center= -1.9D+00, -7.3D-01, 6.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.796753 7 Cl s 132 3.957305 5 C py
72 -2.830384 3 C s 332 -2.093655 14 H s
160 -2.067359 6 C px 131 1.973947 5 C px
225 1.726507 8 C s 16 1.593433 1 C py
302 -1.540630 11 H s 198 1.371623 7 Cl py
Vector 46 Occ=0.000000D+00 E= 6.699464D-03
MO Center= -5.9D-01, 3.7D-01, 2.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.108589 5 C s 72 -3.472648 3 C s
14 -3.146553 1 C s 225 2.705174 8 C s
322 -2.700809 13 H s 132 2.626738 5 C py
196 2.278703 7 Cl s 312 2.285771 12 H s
332 -2.280062 14 H s 160 -2.186905 6 C px
Vector 47 Occ=0.000000D+00 E= 1.387029D-02
MO Center= 5.8D-01, 3.0D-01, -1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.318046 5 C s 14 -2.990357 1 C s
322 -1.567329 13 H s 103 -1.229740 4 C py
196 -1.101358 7 Cl s 302 1.097679 11 H s
161 1.050689 6 C py 74 1.017301 3 C py
312 0.973365 12 H s 45 -0.824421 2 C py
Vector 48 Occ=0.000000D+00 E= 2.193609D-02
MO Center= -2.7D-02, 5.6D-01, -1.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.392943 1 C s 72 -4.904169 3 C s
322 3.461804 13 H s 312 3.404519 12 H s
332 -2.975285 14 H s 103 2.952009 4 C py
132 -2.850530 5 C py 45 -2.569320 2 C py
160 -2.573972 6 C px 196 -2.513059 7 Cl s
Vector 49 Occ=0.000000D+00 E= 3.220398D-02
MO Center= -1.4D+00, 1.4D+00, 1.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 5.715349 11 H s 332 -4.246229 14 H s
312 -4.138760 12 H s 14 4.079876 1 C s
16 -3.927846 1 C py 15 3.400729 1 C px
103 3.247186 4 C py 322 3.120072 13 H s
160 -3.095111 6 C px 72 -2.972163 3 C s
Vector 50 Occ=0.000000D+00 E= 4.275566D-02
MO Center= -5.6D-01, -9.6D-02, -7.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.784863 5 C py 130 -3.401396 5 C s
196 3.275221 7 Cl s 72 3.188922 3 C s
14 -3.129311 1 C s 15 -2.756308 1 C px
159 -2.485083 6 C s 73 -2.239973 3 C px
161 -1.804281 6 C py 225 1.807741 8 C s
Vector 51 Occ=0.000000D+00 E= 4.565395D-02
MO Center= 1.8D-01, 5.1D-01, 5.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.944427 7 Cl s 132 3.935843 5 C py
312 -3.040111 12 H s 131 2.549572 5 C px
225 2.461793 8 C s 72 -2.347630 3 C s
159 -2.099014 6 C s 45 1.912806 2 C py
73 -1.590045 3 C px 44 1.542632 2 C px
Vector 52 Occ=0.000000D+00 E= 5.943125D-02
MO Center= -5.0D-01, -3.3D-01, -5.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.223950 5 C s 312 2.602031 12 H s
72 -2.365187 3 C s 45 -2.215488 2 C py
16 2.193076 1 C py 43 -1.976540 2 C s
302 -1.818035 11 H s 161 1.664001 6 C py
342 -1.520147 15 H s 102 1.436624 4 C px
Vector 53 Occ=0.000000D+00 E= 7.193424D-02
MO Center= -2.6D-01, 5.4D-01, -6.6D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.722210 5 C s 14 -3.051130 1 C s
225 3.034367 8 C s 132 1.754111 5 C py
74 1.713252 3 C py 72 -1.542762 3 C s
17 -1.483913 1 C pz 228 1.394006 8 C pz
103 -1.174113 4 C py 44 -1.163087 2 C px
Vector 54 Occ=0.000000D+00 E= 7.440647D-02
MO Center= 6.8D-01, 2.8D-01, 3.9D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.249493 3 C s 196 -7.789133 7 Cl s
225 -7.626844 8 C s 132 -6.827590 5 C py
159 5.519477 6 C s 131 -4.412901 5 C px
226 3.495197 8 C px 302 3.337971 11 H s
101 3.025016 4 C s 15 2.982265 1 C px
Vector 55 Occ=0.000000D+00 E= 8.105007D-02
MO Center= -2.2D-01, -1.8D-01, 3.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.941827 3 C s 225 -11.271223 8 C s
159 9.947377 6 C s 43 -8.065441 2 C s
73 7.142321 3 C px 130 -6.338408 5 C s
15 5.022342 1 C px 16 5.005865 1 C py
102 -4.978594 4 C px 132 3.948383 5 C py
Vector 56 Occ=0.000000D+00 E= 8.608953D-02
MO Center= 2.3D-01, 1.3D+00, 5.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 13.002712 8 C s 43 10.071660 2 C s
159 -8.355967 6 C s 14 8.061712 1 C s
72 -7.952878 3 C s 161 -7.789214 6 C py
15 -5.664679 1 C px 73 -4.395307 3 C px
312 -4.306979 12 H s 131 4.139263 5 C px
Vector 57 Occ=0.000000D+00 E= 9.098320D-02
MO Center= 3.4D-01, 3.0D-02, -4.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.879244 5 C s 225 7.766689 8 C s
72 -6.806105 3 C s 14 -5.911749 1 C s
102 3.935267 4 C px 73 -3.907044 3 C px
159 -3.922134 6 C s 44 -2.628313 2 C px
312 2.491185 12 H s 228 2.412849 8 C pz
Vector 58 Occ=0.000000D+00 E= 9.706753D-02
MO Center= 3.3D-01, 1.0D+00, -1.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 10.601448 8 C s 159 -7.671905 6 C s
72 -7.048818 3 C s 44 -5.837063 2 C px
226 -4.998086 8 C px 16 -3.756563 1 C py
131 3.644199 5 C px 302 3.361523 11 H s
101 -3.145796 4 C s 161 -3.079248 6 C py
Vector 59 Occ=0.000000D+00 E= 1.021592D-01
MO Center= -1.5D+00, 2.3D+00, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 -8.329248 11 H s 16 7.635082 1 C py
132 5.871359 5 C py 130 5.107971 5 C s
15 -4.282964 1 C px 74 4.248982 3 C py
73 -4.050105 3 C px 14 -3.480846 1 C s
225 3.011767 8 C s 160 -2.772608 6 C px
Vector 60 Occ=0.000000D+00 E= 1.092582D-01
MO Center= -7.6D-01, 1.2D+00, -1.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -21.174089 5 C s 72 19.556761 3 C s
225 -11.916614 8 C s 312 -9.246530 12 H s
45 8.315533 2 C py 196 7.242578 7 Cl s
160 7.143591 6 C px 332 5.643314 14 H s
102 -5.571537 4 C px 159 5.243681 6 C s
Vector 61 Occ=0.000000D+00 E= 1.117423D-01
MO Center= -6.1D-01, -2.1D-01, -2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.275688 3 C s 130 -10.207753 5 C s
225 -9.166063 8 C s 159 5.114490 6 C s
103 -3.493753 4 C py 226 3.266554 8 C px
332 3.076642 14 H s 160 3.048168 6 C px
43 -2.953410 2 C s 131 -2.695466 5 C px
Vector 62 Occ=0.000000D+00 E= 1.167496D-01
MO Center= -1.2D+00, -2.3D-01, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.903801 3 C s 130 -5.375815 5 C s
160 4.564312 6 C px 14 -4.290605 1 C s
332 4.029642 14 H s 103 -3.855598 4 C py
131 -2.966509 5 C px 225 -2.689240 8 C s
162 2.546907 6 C pz 322 -2.305149 13 H s
Vector 63 Occ=0.000000D+00 E= 1.205652D-01
MO Center= -1.9D+00, -5.7D-01, 1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.336511 1 C s 130 -16.045767 5 C s
160 -8.728333 6 C px 196 8.267394 7 Cl s
131 7.910651 5 C px 72 -7.726666 3 C s
161 -7.493859 6 C py 332 -6.882036 14 H s
322 4.881570 13 H s 15 4.838603 1 C px
Vector 64 Occ=0.000000D+00 E= 1.225891D-01
MO Center= 2.6D-01, 2.0D-01, 2.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.302108 3 C s 14 -12.992953 1 C s
15 -6.899463 1 C px 103 -6.538610 4 C py
44 -6.501001 2 C px 132 5.925311 5 C py
159 -5.935914 6 C s 130 -5.659715 5 C s
160 5.230583 6 C px 332 4.994214 14 H s
Vector 65 Occ=0.000000D+00 E= 1.237248D-01
MO Center= -6.0D-01, -3.1D-01, 4.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 7.528244 8 C s 196 7.474824 7 Cl s
72 -7.280892 3 C s 14 6.785505 1 C s
161 -5.950307 6 C py 132 5.853058 5 C py
130 -5.410824 5 C s 131 4.904029 5 C px
160 -4.395075 6 C px 103 -4.165501 4 C py
Vector 66 Occ=0.000000D+00 E= 1.272346D-01
MO Center= -8.9D-01, -3.3D-01, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.590076 1 C s 72 -5.214701 3 C s
44 3.928113 2 C px 225 -3.247642 8 C s
103 -3.176923 4 C py 159 2.997578 6 C s
45 -2.368225 2 C py 102 2.178917 4 C px
130 -1.982653 5 C s 322 -1.869855 13 H s
Vector 67 Occ=0.000000D+00 E= 1.300800D-01
MO Center= 4.7D-01, -8.9D-01, 2.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 33.750016 1 C s 130 -18.687950 5 C s
72 -16.618791 3 C s 103 10.975333 4 C py
322 10.621061 13 H s 44 8.657997 2 C px
132 -8.662229 5 C py 161 -8.617269 6 C py
74 -8.234064 3 C py 73 6.488441 3 C px
Vector 68 Occ=0.000000D+00 E= 1.393957D-01
MO Center= 1.7D-01, 8.7D-01, -1.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -10.170996 5 C s 16 -9.922073 1 C py
14 9.804124 1 C s 43 7.855118 2 C s
161 -7.417113 6 C py 302 7.276437 11 H s
312 -7.265179 12 H s 45 6.400540 2 C py
225 5.632349 8 C s 159 -4.523509 6 C s
Vector 69 Occ=0.000000D+00 E= 1.533934D-01
MO Center= 3.4D-01, 3.3D-01, -8.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.444872 3 C s 130 -16.005139 5 C s
225 -6.823530 8 C s 103 -6.144724 4 C py
15 -5.932387 1 C px 14 -5.377271 1 C s
73 -4.988244 3 C px 102 -4.059815 4 C px
196 3.774791 7 Cl s 227 -3.452558 8 C py
Vector 70 Occ=0.000000D+00 E= 1.584068D-01
MO Center= -6.9D-01, 5.6D-01, -1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.722762 5 C s 72 -11.284238 3 C s
16 8.752842 1 C py 225 8.678071 8 C s
302 -7.963173 11 H s 102 7.275366 4 C px
45 -6.458135 2 C py 74 6.375453 3 C py
312 5.825530 12 H s 15 -5.548315 1 C px
Vector 71 Occ=0.000000D+00 E= 1.596188D-01
MO Center= -2.3D-01, 2.6D-01, 4.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 31.175573 5 C s 14 -16.421941 1 C s
161 14.615673 6 C py 15 11.382834 1 C px
159 9.290274 6 C s 43 -7.908713 2 C s
72 -7.859939 3 C s 102 7.144677 4 C px
196 -6.534640 7 Cl s 225 -5.799288 8 C s
Vector 72 Occ=0.000000D+00 E= 1.686484D-01
MO Center= -5.0D-01, 5.8D-01, -4.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.759379 1 C s 130 -22.796028 5 C s
161 -11.785227 6 C py 196 8.136079 7 Cl s
131 7.450301 5 C px 44 6.697890 2 C px
132 6.238072 5 C py 75 -5.275315 3 C pz
225 -4.249608 8 C s 46 4.223137 2 C pz
Vector 73 Occ=0.000000D+00 E= 1.789602D-01
MO Center= -2.8D-01, 3.6D-01, 2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 21.586323 8 C s 14 -16.431356 1 C s
159 -14.518885 6 C s 44 -13.847038 2 C px
43 8.250316 2 C s 15 -6.745621 1 C px
16 -6.591731 1 C py 130 5.919924 5 C s
45 5.548076 2 C py 226 -5.558878 8 C px
Vector 74 Occ=0.000000D+00 E= 1.805834D-01
MO Center= -3.7D-01, 5.8D-01, -1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 22.720589 5 C s 72 -18.715276 3 C s
15 7.997698 1 C px 16 7.872766 1 C py
102 7.821937 4 C px 44 7.534497 2 C px
159 7.065374 6 C s 43 -6.885032 2 C s
133 6.835120 5 C pz 161 6.266480 6 C py
Vector 75 Occ=0.000000D+00 E= 1.882189D-01
MO Center= -1.3D-01, 1.0D+00, 3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.973792 3 C s 130 -29.643136 5 C s
14 -20.706633 1 C s 102 -15.431046 4 C px
44 -11.749601 2 C px 132 10.938966 5 C py
103 -10.591119 4 C py 45 7.963169 2 C py
196 7.633234 7 Cl s 15 -7.181726 1 C px
Vector 76 Occ=0.000000D+00 E= 1.998153D-01
MO Center= 6.2D-02, 3.4D-01, -9.6D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 53.090271 1 C s 72 -52.471246 3 C s
131 18.097516 5 C px 44 15.380434 2 C px
103 9.834747 4 C py 161 -9.403930 6 C py
15 9.038899 1 C px 73 8.979375 3 C px
74 -7.550723 3 C py 160 -6.819810 6 C px
Vector 77 Occ=0.000000D+00 E= 2.012482D-01
MO Center= -4.8D-01, 2.3D-01, -3.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 28.529138 5 C s 225 27.362364 8 C s
14 -25.277143 1 C s 132 24.178100 5 C py
72 -23.009966 3 C s 196 22.966908 7 Cl s
73 -16.827336 3 C px 159 -15.478438 6 C s
102 11.498511 4 C px 74 10.262919 3 C py
Vector 78 Occ=0.000000D+00 E= 2.090544D-01
MO Center= 5.5D-01, 5.3D-01, 1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 26.762144 5 C s 14 -23.284654 1 C s
43 -16.846253 2 C s 161 15.164275 6 C py
15 11.568855 1 C px 16 11.453888 1 C py
132 11.442157 5 C py 74 10.037500 3 C py
196 9.796430 7 Cl s 159 8.572761 6 C s
Vector 79 Occ=0.000000D+00 E= 2.149086D-01
MO Center= -6.9D-01, 7.2D-01, -4.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -31.650124 6 C s 43 28.783561 2 C s
130 -25.642761 5 C s 15 -25.488667 1 C px
73 -22.582353 3 C px 225 22.685657 8 C s
72 17.801965 3 C s 161 -16.717281 6 C py
16 -15.173746 1 C py 44 -14.001097 2 C px
Vector 80 Occ=0.000000D+00 E= 2.383296D-01
MO Center= 3.1D-01, 1.0D+00, -1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -57.491301 8 C s 72 56.092406 3 C s
159 45.704916 6 C s 43 -31.240944 2 C s
73 22.517895 3 C px 16 19.587350 1 C py
161 19.028391 6 C py 15 17.562167 1 C px
44 17.168167 2 C px 130 -16.561862 5 C s
Vector 81 Occ=0.000000D+00 E= 2.452726D-01
MO Center= -1.0D+00, 4.6D-02, -1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 28.085791 1 C s 43 20.677250 2 C s
161 -19.868931 6 C py 196 -19.895316 7 Cl s
72 -16.884532 3 C s 225 13.864247 8 C s
132 -10.868754 5 C py 15 -10.761100 1 C px
159 -10.524684 6 C s 16 -6.742557 1 C py
Vector 82 Occ=0.000000D+00 E= 2.512484D-01
MO Center= -2.9D-01, 1.1D-02, -2.3D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 51.875150 5 C s 14 -30.080122 1 C s
161 17.368882 6 C py 196 -15.822831 7 Cl s
16 13.888705 1 C py 102 13.491312 4 C px
74 11.443332 3 C py 45 -11.334945 2 C py
131 -10.540944 5 C px 72 -9.116544 3 C s
Vector 83 Occ=0.000000D+00 E= 2.562353D-01
MO Center= 1.8D-01, 4.3D-01, -1.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 43.501534 8 C s 159 -34.145507 6 C s
73 -20.342519 3 C px 43 20.186637 2 C s
15 -19.932438 1 C px 44 -18.810760 2 C px
72 -17.488609 3 C s 14 -15.878361 1 C s
130 12.455591 5 C s 226 -10.487851 8 C px
Vector 84 Occ=0.000000D+00 E= 2.604582D-01
MO Center= 1.4D-02, 7.2D-01, 1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 49.001125 3 C s 14 -34.582438 1 C s
103 -14.776874 4 C py 131 -14.672062 5 C px
44 -14.336663 2 C px 15 -13.637506 1 C px
45 11.489881 2 C py 130 -11.030047 5 C s
43 10.622531 2 C s 160 10.262573 6 C px
Vector 85 Occ=0.000000D+00 E= 2.622073D-01
MO Center= 4.8D-01, 3.0D-01, -2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.831109 5 C s 14 -11.200668 1 C s
72 -10.310425 3 C s 160 -8.232203 6 C px
15 7.543672 1 C px 102 7.266967 4 C px
161 6.411919 6 C py 332 -5.338711 14 H s
302 4.691692 11 H s 225 4.447442 8 C s
Vector 86 Occ=0.000000D+00 E= 2.768507D-01
MO Center= 1.2D+00, 9.2D-01, 2.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.641504 3 C s 130 -19.266380 5 C s
159 -17.347663 6 C s 15 -16.190687 1 C px
43 13.706870 2 C s 44 -12.268788 2 C px
73 -11.921959 3 C px 225 10.582159 8 C s
14 -8.423722 1 C s 161 -8.183041 6 C py
Vector 87 Occ=0.000000D+00 E= 2.849839D-01
MO Center= 2.4D+00, 1.6D-01, -8.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.750318 1 C s 225 -15.100437 8 C s
159 15.023551 6 C s 72 -14.068523 3 C s
15 13.652463 1 C px 44 12.941730 2 C px
43 -10.213953 2 C s 73 9.094629 3 C px
196 7.810221 7 Cl s 131 5.461485 5 C px
Vector 88 Occ=0.000000D+00 E= 2.909034D-01
MO Center= 9.5D-01, 1.4D+00, -9.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.457085 1 C py 130 11.753472 5 C s
14 -10.490083 1 C s 45 -9.991367 2 C py
302 -7.864206 11 H s 74 7.686937 3 C py
43 -7.260937 2 C s 312 7.283914 12 H s
196 -4.670160 7 Cl s 72 4.047774 3 C s
Vector 89 Occ=0.000000D+00 E= 2.997842D-01
MO Center= 1.2D+00, 7.1D-01, 4.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 41.219306 3 C s 14 -32.864587 1 C s
44 -13.334501 2 C px 45 10.842724 2 C py
131 -10.670298 5 C px 160 9.253111 6 C px
103 -7.690647 4 C py 130 -7.244958 5 C s
161 7.041517 6 C py 102 -6.508454 4 C px
Vector 90 Occ=0.000000D+00 E= 3.046982D-01
MO Center= 1.8D+00, 8.1D-01, -2.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.173170 1 C s 72 -19.477858 3 C s
131 9.260944 5 C px 130 -7.754075 5 C s
16 -7.705214 1 C py 73 7.151106 3 C px
161 -5.598523 6 C py 15 5.527450 1 C px
302 5.247852 11 H s 160 -4.991509 6 C px
Vector 91 Occ=0.000000D+00 E= 3.114333D-01
MO Center= 2.0D+00, 6.1D-02, -3.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.256023 3 C s 130 -11.429838 5 C s
225 -10.222904 8 C s 73 9.236469 3 C px
159 7.732630 6 C s 43 -6.186740 2 C s
196 6.141185 7 Cl s 160 4.962868 6 C px
15 4.077402 1 C px 74 -3.701134 3 C py
Vector 92 Occ=0.000000D+00 E= 3.171769D-01
MO Center= 3.1D-01, 1.3D-01, -7.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.069328 1 C s 72 -21.659377 3 C s
44 16.257804 2 C px 103 15.105943 4 C py
225 -11.621564 8 C s 159 9.641776 6 C s
74 -7.804898 3 C py 196 7.771096 7 Cl s
322 7.799747 13 H s 131 7.576031 5 C px
Vector 93 Occ=0.000000D+00 E= 3.214793D-01
MO Center= -2.2D-02, 7.7D-01, -3.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 32.740961 8 C s 159 -26.267663 6 C s
44 -25.247353 2 C px 43 21.879100 2 C s
14 -16.251381 1 C s 16 -14.495689 1 C py
73 -14.132764 3 C px 160 -14.093468 6 C px
15 -12.935375 1 C px 72 11.702286 3 C s
Vector 94 Occ=0.000000D+00 E= 3.331301D-01
MO Center= 1.6D+00, 1.3D-01, -5.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 35.963797 5 C s 72 -29.671137 3 C s
102 19.438942 4 C px 73 -13.397055 3 C px
45 -12.163063 2 C py 225 11.205283 8 C s
74 8.736821 3 C py 312 7.616237 12 H s
14 -6.797400 1 C s 322 -6.637195 13 H s
Vector 95 Occ=0.000000D+00 E= 3.453460D-01
MO Center= 5.5D-01, 7.9D-01, 2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.204247 3 C s 14 -16.617284 1 C s
15 -12.766632 1 C px 103 -10.674772 4 C py
283 -10.601160 10 O s 132 10.160442 5 C py
16 8.966235 1 C py 44 -8.768031 2 C px
221 8.763364 8 C s 302 -8.638769 11 H s
Vector 96 Occ=0.000000D+00 E= 3.592211D-01
MO Center= 1.4D+00, 4.9D-02, -7.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.087302 3 C s 102 -9.905178 4 C px
283 -9.433363 10 O s 130 -8.470681 5 C s
14 -7.482240 1 C s 73 7.100110 3 C px
44 -6.326648 2 C px 227 4.347141 8 C py
39 -3.893027 2 C s 160 -3.506076 6 C px
Vector 97 Occ=0.000000D+00 E= 3.770343D-01
MO Center= 6.8D-01, 2.2D-01, -1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.460972 3 C s 14 -17.880340 1 C s
15 -14.706984 1 C px 130 -13.354948 5 C s
44 -11.498045 2 C px 159 -10.387658 6 C s
43 9.978957 2 C s 103 -9.429948 4 C py
73 -9.352189 3 C px 131 -7.859903 5 C px
Vector 98 Occ=0.000000D+00 E= 3.983096D-01
MO Center= -2.2D-01, 8.7D-01, 3.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.911935 1 C s 73 10.657175 3 C px
130 -8.725454 5 C s 39 6.869455 2 C s
132 -6.485162 5 C py 283 -5.619985 10 O s
74 -5.134265 3 C py 102 -5.122249 4 C px
159 4.604761 6 C s 225 -4.518993 8 C s
Vector 99 Occ=0.000000D+00 E= 4.072213D-01
MO Center= -6.0D-01, -3.7D-01, -4.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.106835 3 C s 225 -13.375050 8 C s
130 -9.374209 5 C s 159 7.994345 6 C s
73 5.343372 3 C px 221 5.111450 8 C s
43 -4.671331 2 C s 39 -4.538323 2 C s
254 -4.395374 9 O s 102 -3.526982 4 C px
Vector 100 Occ=0.000000D+00 E= 4.107016D-01
MO Center= 4.1D-02, -2.5D-01, -6.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.987310 3 C s 130 -14.688761 5 C s
225 -8.852756 8 C s 102 -6.648027 4 C px
159 5.606133 6 C s 73 5.238125 3 C px
14 4.250509 1 C s 221 -3.797531 8 C s
126 3.728797 5 C s 97 3.578953 4 C s
Vector 101 Occ=0.000000D+00 E= 4.166164D-01
MO Center= -1.4D+00, -1.5D+00, -5.3D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.649425 5 C s 16 4.739001 1 C py
126 -4.468541 5 C s 74 3.848276 3 C py
45 -3.453581 2 C py 43 -2.655752 2 C s
75 2.666646 3 C pz 72 -2.571295 3 C s
227 -2.439835 8 C py 14 -2.327539 1 C s
Vector 102 Occ=0.000000D+00 E= 4.279006D-01
MO Center= -7.0D-01, 1.9D-01, 4.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 13.534610 8 C s 14 13.337380 1 C s
72 -12.132110 3 C s 43 10.007546 2 C s
159 -9.279721 6 C s 161 -8.190906 6 C py
16 -6.524941 1 C py 130 -5.859733 5 C s
160 -5.549645 6 C px 97 5.373763 4 C s
Vector 103 Occ=0.000000D+00 E= 4.387728D-01
MO Center= -3.4D-01, -2.2D-01, 4.1D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.327445 3 C s 103 -4.953684 4 C py
102 -4.224042 4 C px 196 -3.991374 7 Cl s
10 3.767694 1 C s 14 -3.587471 1 C s
130 -3.446439 5 C s 126 3.213261 5 C s
43 2.981024 2 C s 15 -2.730507 1 C px
Vector 104 Occ=0.000000D+00 E= 4.419816D-01
MO Center= -1.4D+00, -1.1D+00, 1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.184057 2 C s 72 7.065339 3 C s
159 -6.960722 6 C s 130 -6.656242 5 C s
225 5.467878 8 C s 73 -5.339110 3 C px
45 5.084326 2 C py 15 -4.516719 1 C px
16 -4.521184 1 C py 44 -4.255948 2 C px
Vector 105 Occ=0.000000D+00 E= 4.441937D-01
MO Center= -1.3D+00, -8.8D-01, 1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.652316 6 C s 72 9.679178 3 C s
225 -9.459021 8 C s 43 -9.102285 2 C s
73 8.481043 3 C px 14 -6.236665 1 C s
103 -5.814783 4 C py 161 5.734697 6 C py
15 5.257866 1 C px 16 4.741275 1 C py
Vector 106 Occ=0.000000D+00 E= 4.524146D-01
MO Center= -1.0D+00, -4.8D-01, 1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.809478 3 C s 73 -8.793725 3 C px
14 -7.641146 1 C s 43 6.472114 2 C s
159 -5.642895 6 C s 39 -4.784470 2 C s
283 4.289178 10 O s 131 -3.985682 5 C px
15 -3.758602 1 C px 45 3.556034 2 C py
Vector 107 Occ=0.000000D+00 E= 4.628741D-01
MO Center= -6.8D-01, -7.9D-01, 1.7D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.102575 5 C s 72 -16.070171 3 C s
97 10.097938 4 C s 196 -9.889694 7 Cl s
14 -8.760509 1 C s 132 -8.577108 5 C py
161 7.806227 6 C py 102 6.816998 4 C px
103 6.755407 4 C py 131 -5.620040 5 C px
Vector 108 Occ=0.000000D+00 E= 4.706867D-01
MO Center= -9.5D-01, 2.6D-01, -2.7D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.890196 3 C s 130 -11.096518 5 C s
14 -8.637290 1 C s 225 -7.179712 8 C s
155 -6.693183 6 C s 132 5.838081 5 C py
10 5.737803 1 C s 196 5.418455 7 Cl s
159 5.155062 6 C s 102 -4.921213 4 C px
Vector 109 Occ=0.000000D+00 E= 4.822901D-01
MO Center= -8.3D-01, 1.3D-02, 9.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.042305 6 C s 225 -13.724081 8 C s
43 -12.131671 2 C s 130 11.689177 5 C s
161 9.320159 6 C py 15 8.782121 1 C px
44 7.419701 2 C px 16 7.262445 1 C py
14 -6.237465 1 C s 221 -6.185857 8 C s
Vector 110 Occ=0.000000D+00 E= 4.876788D-01
MO Center= -3.1D-01, -1.0D-01, -1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.118737 3 C s 130 -18.358702 5 C s
102 -11.368329 4 C px 225 -10.870119 8 C s
73 9.378716 3 C px 97 7.734342 4 C s
221 -7.765091 8 C s 159 6.087461 6 C s
132 -5.461489 5 C py 69 5.383361 3 C px
Vector 111 Occ=0.000000D+00 E= 4.948561D-01
MO Center= -1.7D-02, 4.2D-01, 3.0D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.088195 3 C s 225 -13.647943 8 C s
221 -13.158999 8 C s 159 8.373750 6 C s
130 -7.757306 5 C s 131 -7.190272 5 C px
132 -5.968434 5 C py 39 5.331295 2 C s
43 -5.051197 2 C s 196 -5.051926 7 Cl s
Vector 112 Occ=0.000000D+00 E= 5.017578D-01
MO Center= -9.4D-01, 1.1D+00, 8.1D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.456842 3 C s 14 -5.861302 1 C s
225 -5.814667 8 C s 131 -5.767055 5 C px
130 -5.642069 5 C s 196 -4.541381 7 Cl s
132 -3.790846 5 C py 126 3.668036 5 C s
341 -2.621152 15 H s 283 2.455789 10 O s
Vector 113 Occ=0.000000D+00 E= 5.218325D-01
MO Center= -7.6D-01, -7.1D-01, 5.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 34.282373 3 C s 130 -21.660859 5 C s
196 -19.509303 7 Cl s 132 -15.419924 5 C py
126 12.004300 5 C s 131 -11.454474 5 C px
225 -11.318461 8 C s 43 7.467753 2 C s
102 -6.450437 4 C px 16 -6.124312 1 C py
Vector 114 Occ=0.000000D+00 E= 5.265046D-01
MO Center= -4.0D-01, 2.5D-02, 1.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -7.844483 7 Cl s 14 7.280019 1 C s
132 -6.166248 5 C py 126 4.124353 5 C s
161 -3.994757 6 C py 43 3.825766 2 C s
16 -3.613044 1 C py 72 -3.560256 3 C s
130 -3.119517 5 C s 68 3.094285 3 C s
Vector 115 Occ=0.000000D+00 E= 5.370063D-01
MO Center= -5.7D-02, 8.4D-01, -1.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.549893 3 C s 225 -13.492901 8 C s
159 9.463039 6 C s 14 -8.587400 1 C s
161 6.214499 6 C py 43 -5.484413 2 C s
131 -4.790759 5 C px 221 -4.225868 8 C s
16 4.141159 1 C py 341 -3.926732 15 H s
Vector 116 Occ=0.000000D+00 E= 5.492462D-01
MO Center= 7.9D-01, 1.3D+00, 5.8D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
341 7.154611 15 H s 44 -5.270137 2 C px
225 5.030648 8 C s 130 -4.901676 5 C s
283 -4.441867 10 O s 39 4.134874 2 C s
159 -3.723087 6 C s 102 -2.967084 4 C px
15 -2.720866 1 C px 126 -2.710963 5 C s
Vector 117 Occ=0.000000D+00 E= 5.632145D-01
MO Center= 1.7D-01, 5.4D-01, 1.0D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.794431 3 C s 68 -13.123349 3 C s
14 -11.362517 1 C s 225 -11.387670 8 C s
43 -10.485233 2 C s 39 10.039587 2 C s
159 9.846333 6 C s 196 9.863143 7 Cl s
132 8.191708 5 C py 161 7.305080 6 C py
Vector 118 Occ=0.000000D+00 E= 5.674406D-01
MO Center= 4.3D-01, 4.4D-01, -4.0D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.887333 3 C s 14 -13.571287 1 C s
130 -12.774680 5 C s 10 10.916017 1 C s
15 -8.901194 1 C px 68 -8.484425 3 C s
155 -8.507125 6 C s 44 -8.019509 2 C px
45 7.410146 2 C py 159 -7.419153 6 C s
Vector 119 Occ=0.000000D+00 E= 5.703910D-01
MO Center= 1.7D-01, 7.6D-02, -1.5D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 6.265224 8 C s 16 -3.812768 1 C py
159 -3.755765 6 C s 72 -3.444682 3 C s
254 -3.382639 9 O s 44 -3.285323 2 C px
97 3.052572 4 C s 45 2.842251 2 C py
226 -2.419403 8 C px 14 -2.347104 1 C s
Vector 120 Occ=0.000000D+00 E= 5.840073D-01
MO Center= -9.3D-01, 9.8D-01, 2.0D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.799032 1 C s 130 6.016545 5 C s
72 -3.872084 3 C s 155 -3.643135 6 C s
16 3.437012 1 C py 301 -3.158621 11 H s
221 3.012653 8 C s 39 -2.635924 2 C s
102 2.434258 4 C px 6 -2.253856 1 C s
Vector 121 Occ=0.000000D+00 E= 5.923589D-01
MO Center= 7.6D-02, 7.5D-01, 1.3D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.163604 1 C s 130 -12.480202 5 C s
196 11.751317 7 Cl s 221 9.828748 8 C s
39 7.952416 2 C s 44 7.371727 2 C px
155 7.402537 6 C s 10 -6.620409 1 C s
131 6.007397 5 C px 132 6.020492 5 C py
Vector 122 Occ=0.000000D+00 E= 6.015867D-01
MO Center= -9.7D-01, 1.3D+00, -4.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.932479 5 C s 14 -12.607191 1 C s
10 11.728518 1 C s 16 10.060585 1 C py
43 -8.814399 2 C s 159 8.531236 6 C s
161 7.692259 6 C py 225 -7.483278 8 C s
155 -6.662035 6 C s 72 5.813631 3 C s
Vector 123 Occ=0.000000D+00 E= 6.086286D-01
MO Center= -9.7D-01, 7.1D-01, -3.2D-03, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.490049 3 C s 130 -9.423965 5 C s
225 -7.654347 8 C s 14 -7.348420 1 C s
39 -6.450854 2 C s 16 -6.002726 1 C py
131 -5.508101 5 C px 161 5.100556 6 C py
132 -5.063533 5 C py 180 -4.382715 7 Cl s
Vector 124 Occ=0.000000D+00 E= 6.167444D-01
MO Center= -1.4D-01, 5.3D-02, -1.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.393979 3 C s 225 -16.326448 8 C s
130 -14.533848 5 C s 159 11.779287 6 C s
102 -9.936152 4 C px 155 -9.801835 6 C s
73 9.592631 3 C px 39 8.157845 2 C s
126 7.110069 5 C s 43 -5.832385 2 C s
Vector 125 Occ=0.000000D+00 E= 6.262915D-01
MO Center= -3.8D-02, 1.1D+00, -2.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.539149 5 C s 15 11.303923 1 C px
43 -10.124130 2 C s 159 9.277410 6 C s
161 8.492405 6 C py 45 -7.442248 2 C py
14 -7.394333 1 C s 73 5.644485 3 C px
225 -5.326858 8 C s 160 -4.784313 6 C px
Vector 126 Occ=0.000000D+00 E= 6.361900D-01
MO Center= -1.0D+00, -5.9D-01, 5.5D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 18.498978 7 Cl s 43 -12.055123 2 C s
132 11.119209 5 C py 159 9.177168 6 C s
180 -9.007807 7 Cl s 225 -8.294508 8 C s
15 7.571002 1 C px 73 6.746729 3 C px
161 6.371520 6 C py 221 6.222418 8 C s
Vector 127 Occ=0.000000D+00 E= 6.405733D-01
MO Center= -5.1D-01, 1.2D-01, 3.9D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.882083 1 C s 130 -20.529284 5 C s
225 -15.839357 8 C s 126 12.637782 5 C s
10 -11.501300 1 C s 73 10.301802 3 C px
159 10.121833 6 C s 44 9.394915 2 C px
74 -9.117628 3 C py 15 7.845707 1 C px
Vector 128 Occ=0.000000D+00 E= 6.434247D-01
MO Center= -5.2D-01, 6.3D-01, 1.9D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.785382 5 C s 225 7.036832 8 C s
72 -6.932263 3 C s 14 -6.565965 1 C s
196 6.561526 7 Cl s 132 5.569311 5 C py
10 4.909270 1 C s 73 -4.756035 3 C px
159 -4.533003 6 C s 39 -4.084790 2 C s
Vector 129 Occ=0.000000D+00 E= 6.496343D-01
MO Center= -8.4D-01, 3.7D-01, -4.2D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 35.946925 3 C s 130 -18.896996 5 C s
160 12.471551 6 C px 14 -11.106061 1 C s
225 -10.389765 8 C s 131 -9.337442 5 C px
45 8.193947 2 C py 15 -6.896997 1 C px
103 -6.214435 4 C py 332 5.522908 14 H s
Vector 130 Occ=0.000000D+00 E= 6.630451D-01
MO Center= 4.3D-02, 8.2D-02, -1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.319792 1 C s 132 -11.290210 5 C py
103 10.633552 4 C py 73 9.838378 3 C px
130 -8.985329 5 C s 72 -8.568101 3 C s
74 -8.269003 3 C py 221 8.198190 8 C s
225 -7.469937 8 C s 15 7.270891 1 C px
Vector 131 Occ=0.000000D+00 E= 6.666466D-01
MO Center= -8.8D-01, 7.0D-02, 2.1D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.038549 3 C s 14 -21.340638 1 C s
225 -18.015749 8 C s 159 14.417204 6 C s
155 -12.894143 6 C s 43 -12.630224 2 C s
160 11.647347 6 C px 161 11.262394 6 C py
103 -10.581286 4 C py 131 -9.148177 5 C px
Vector 132 Occ=0.000000D+00 E= 6.746562D-01
MO Center= 1.0D-03, 4.9D-01, 4.1D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.554877 5 C s 225 11.464535 8 C s
14 -11.004300 1 C s 73 -9.850441 3 C px
159 -8.369023 6 C s 74 8.097764 3 C py
45 -8.012004 2 C py 15 -7.422576 1 C px
16 6.867414 1 C py 196 -6.519274 7 Cl s
Vector 133 Occ=0.000000D+00 E= 6.870852D-01
MO Center= -1.5D-01, 3.0D-01, 7.7D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 12.935362 7 Cl s 130 -9.018967 5 C s
221 -8.841761 8 C s 97 -8.099115 4 C s
45 6.890641 2 C py 132 6.705170 5 C py
39 6.608072 2 C s 10 6.311851 1 C s
225 -5.337687 8 C s 312 -4.651361 12 H s
Vector 134 Occ=0.000000D+00 E= 6.958509D-01
MO Center= 5.7D-01, 1.9D-01, -2.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.195472 1 C s 130 -11.540325 5 C s
225 -10.407774 8 C s 44 8.779118 2 C px
221 -7.465445 8 C s 159 6.711851 6 C s
254 5.997458 9 O s 74 -5.551179 3 C py
73 5.413946 3 C px 103 5.315131 4 C py
Vector 135 Occ=0.000000D+00 E= 7.201463D-01
MO Center= -2.9D-01, 2.9D-01, -3.4D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.780590 3 C s 97 8.907000 4 C s
14 -7.911464 1 C s 196 -6.950344 7 Cl s
44 -6.441273 2 C px 225 5.874346 8 C s
15 -5.428724 1 C px 155 5.267259 6 C s
68 -5.034745 3 C s 221 4.986838 8 C s
Vector 136 Occ=0.000000D+00 E= 7.251916D-01
MO Center= 9.4D-01, 6.9D-01, -8.3D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.515003 3 C s 39 9.570807 2 C s
69 9.044039 3 C px 222 7.816667 8 C px
14 -7.577064 1 C s 44 -4.831018 2 C px
221 -4.835854 8 C s 41 -4.677604 2 C py
225 4.607349 8 C s 15 -4.405073 1 C px
Vector 137 Occ=0.000000D+00 E= 7.362277D-01
MO Center= -2.9D-01, 1.8D-01, 7.5D-03, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.006404 1 C s 126 5.903099 5 C s
68 5.859503 3 C s 97 -5.845771 4 C s
155 -4.813948 6 C s 39 -4.714079 2 C s
130 -4.264396 5 C s 225 -4.172998 8 C s
16 -4.076158 1 C py 283 3.993523 10 O s
Vector 138 Occ=0.000000D+00 E= 7.479598D-01
MO Center= -5.1D-01, 6.1D-01, 3.7D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.759605 5 C s 97 -11.596585 4 C s
16 -9.170971 1 C py 225 9.037585 8 C s
43 8.367441 2 C s 68 8.306621 3 C s
159 -7.526815 6 C s 155 -7.096994 6 C s
10 7.030604 1 C s 39 -6.869024 2 C s
Vector 139 Occ=0.000000D+00 E= 7.582493D-01
MO Center= -7.0D-01, 5.4D-02, -8.7D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.166390 5 C s 10 7.030031 1 C s
14 -6.311530 1 C s 39 -6.204725 2 C s
155 -5.419683 6 C s 225 5.145703 8 C s
43 4.931407 2 C s 73 -4.643492 3 C px
68 3.962676 3 C s 159 -3.874157 6 C s
Vector 140 Occ=0.000000D+00 E= 7.908697D-01
MO Center= -1.2D+00, 2.2D-01, -9.6D-03, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.391592 5 C s 159 10.435735 6 C s
43 -9.425233 2 C s 225 -9.076427 8 C s
157 -8.561147 6 C py 161 8.015865 6 C py
11 -7.003421 1 C px 15 7.016775 1 C px
70 6.542906 3 C py 14 -6.440729 1 C s
Vector 141 Occ=0.000000D+00 E= 8.007921D-01
MO Center= 9.3D-01, 9.3D-01, 1.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.361736 2 C s 70 -11.389598 3 C py
97 -10.649085 4 C s 14 9.598018 1 C s
72 -6.775435 3 C s 99 -5.171929 4 C py
155 -4.456923 6 C s 73 4.077331 3 C px
223 3.878714 8 C py 44 3.795827 2 C px
Vector 142 Occ=0.000000D+00 E= 8.110773D-01
MO Center= 3.5D-01, 6.0D-01, 1.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.056746 3 C s 221 -7.040836 8 C s
14 -4.648792 1 C s 69 4.265931 3 C px
10 -3.505652 1 C s 156 3.316933 6 C px
222 3.317265 8 C px 72 3.293830 3 C s
127 2.998913 5 C px 98 2.881664 4 C px
Vector 143 Occ=0.000000D+00 E= 8.581836D-01
MO Center= -2.5D-01, 4.0D-01, 3.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.337247 3 C s 39 -7.230191 2 C s
70 6.595856 3 C py 98 4.421837 4 C px
41 4.341000 2 C py 127 4.145956 5 C px
72 3.886649 3 C s 97 -3.871599 4 C s
40 -3.680575 2 C px 221 -3.685650 8 C s
Vector 144 Occ=0.000000D+00 E= 8.719384D-01
MO Center= 5.6D-01, 3.9D-01, -9.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 14.597025 3 C s 97 -9.713136 4 C s
70 -6.342821 3 C py 225 -5.701752 8 C s
159 5.256426 6 C s 99 -5.038200 4 C py
72 4.784051 3 C s 196 -3.158543 7 Cl s
64 -2.968284 3 C s 44 2.839481 2 C px
Vector 145 Occ=0.000000D+00 E= 8.755536D-01
MO Center= 3.6D-01, 5.6D-01, 8.8D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.529941 4 C s 69 5.820571 3 C px
225 5.039331 8 C s 68 -4.216396 3 C s
102 -3.523385 4 C px 130 -3.511454 5 C s
39 3.418649 2 C s 283 -3.346750 10 O s
159 -3.236405 6 C s 127 -3.038256 5 C px
Vector 146 Occ=0.000000D+00 E= 8.801196D-01
MO Center= 5.3D-01, 8.3D-01, -1.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.833247 5 C s 98 6.832868 4 C px
283 -6.036586 10 O s 73 5.956840 3 C px
70 5.868270 3 C py 225 -5.813864 8 C s
40 -5.779721 2 C px 14 5.573274 1 C s
159 5.585872 6 C s 39 -5.496411 2 C s
Vector 147 Occ=0.000000D+00 E= 9.101909D-01
MO Center= -1.1D+00, -1.0D+00, 8.5D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 8.298341 5 C px 180 7.944782 7 Cl s
97 -6.654590 4 C s 155 4.390662 6 C s
72 4.210255 3 C s 99 3.552874 4 C py
98 3.139950 4 C px 179 -2.823659 7 Cl s
41 2.465861 2 C py 39 -2.428974 2 C s
Vector 148 Occ=0.000000D+00 E= 9.220660D-01
MO Center= -9.4D-01, -8.2D-01, 1.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.550464 4 C s 155 -9.107374 6 C s
180 7.399726 7 Cl s 128 6.754116 5 C py
127 -6.668737 5 C px 225 -6.208291 8 C s
39 -5.326036 2 C s 159 4.851324 6 C s
72 4.272303 3 C s 157 3.987070 6 C py
Vector 149 Occ=0.000000D+00 E= 9.485348D-01
MO Center= 2.8D-01, 7.2D-01, 4.9D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -6.628708 6 C s 10 6.485475 1 C s
14 5.890834 1 C s 156 -5.012009 6 C px
126 4.758207 5 C s 12 -4.256598 1 C py
70 -4.086567 3 C py 97 -3.900948 4 C s
72 -3.861946 3 C s 73 3.570250 3 C px
Vector 150 Occ=0.000000D+00 E= 9.570909D-01
MO Center= 1.7D-01, 6.8D-01, 9.6D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 6.265979 8 C s 283 -4.454731 10 O s
39 -3.529335 2 C s 72 -3.356528 3 C s
10 3.004722 1 C s 254 -2.474810 9 O s
155 -2.324453 6 C s 14 2.232708 1 C s
341 2.155837 15 H s 69 -1.723402 3 C px
Vector 151 Occ=0.000000D+00 E= 9.879859D-01
MO Center= 2.0D-01, 7.7D-01, 7.2D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.164402 4 C s 283 5.767690 10 O s
39 -4.725812 2 C s 155 -4.033624 6 C s
221 -3.923573 8 C s 70 3.898201 3 C py
10 3.215879 1 C s 127 -3.017834 5 C px
41 2.986624 2 C py 12 -2.937714 1 C py
Vector 152 Occ=0.000000D+00 E= 9.934643D-01
MO Center= -3.5D-01, 2.8D-01, -9.0D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.417520 4 C s 130 -8.039858 5 C s
128 -6.725402 5 C py 180 -6.087820 7 Cl s
72 5.863593 3 C s 126 -5.522343 5 C s
127 -5.454774 5 C px 99 5.078477 4 C py
39 -3.591396 2 C s 221 -3.453298 8 C s
Vector 153 Occ=0.000000D+00 E= 1.005364D+00
MO Center= 6.7D-01, 8.0D-01, 1.8D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.476540 1 C s 39 -10.473173 2 C s
155 -9.283748 6 C s 68 4.971749 3 C s
97 4.972930 4 C s 12 -4.889278 1 C py
41 4.534361 2 C py 127 -4.545016 5 C px
11 3.879506 1 C px 130 -3.799241 5 C s
Vector 154 Occ=0.000000D+00 E= 1.017494D+00
MO Center= 1.1D+00, 1.0D+00, 2.0D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 -3.925929 5 C px 97 3.885237 4 C s
126 -3.752898 5 C s 130 -3.222642 5 C s
180 -2.609638 7 Cl s 128 -2.467590 5 C py
14 2.420723 1 C s 98 -2.324530 4 C px
159 -2.333713 6 C s 254 2.315346 9 O s
Vector 155 Occ=0.000000D+00 E= 1.035384D+00
MO Center= -5.6D-01, 7.4D-01, -1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.475680 7 Cl s 132 4.011921 5 C py
126 -3.816228 5 C s 10 -3.664342 1 C s
14 -3.634488 1 C s 68 -3.214587 3 C s
97 -2.433665 4 C s 157 -2.306334 6 C py
39 -2.250683 2 C s 12 2.158048 1 C py
Vector 156 Occ=0.000000D+00 E= 1.041083D+00
MO Center= 3.0D-01, 4.9D-01, 5.0D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 6.437078 8 C s 69 -5.380262 3 C px
68 -4.794383 3 C s 155 3.848500 6 C s
279 -3.763943 10 O s 73 -3.134981 3 C px
70 -3.061478 3 C py 250 -2.704422 9 O s
130 2.690519 5 C s 14 -2.390442 1 C s
Vector 157 Occ=0.000000D+00 E= 1.051142D+00
MO Center= 1.3D-01, 4.7D-01, -1.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 9.745482 8 C s 69 -8.453481 3 C px
97 -5.840815 4 C s 155 3.600846 6 C s
222 -3.455717 8 C px 159 -3.436856 6 C s
43 2.760450 2 C s 98 2.773965 4 C px
225 2.563082 8 C s 73 -2.418391 3 C px
Vector 158 Occ=0.000000D+00 E= 1.067899D+00
MO Center= 2.3D-01, 1.1D+00, 7.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.933543 6 C s 225 -7.332060 8 C s
97 6.788598 4 C s 70 5.732796 3 C py
159 4.546819 6 C s 99 4.400425 4 C py
283 4.386014 10 O s 279 -4.361681 10 O s
128 -4.270882 5 C py 72 4.236820 3 C s
Vector 159 Occ=0.000000D+00 E= 1.082045D+00
MO Center= 1.5D+00, 8.0D-01, -9.9D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.932015 2 C s 72 12.219887 3 C s
10 -10.154851 1 C s 68 -8.161000 3 C s
14 -7.529473 1 C s 44 -7.227555 2 C px
69 6.752731 3 C px 41 -6.405158 2 C py
130 -6.240861 5 C s 155 5.776224 6 C s
Vector 160 Occ=0.000000D+00 E= 1.090406D+00
MO Center= 7.5D-01, 5.4D-01, 4.6D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.664325 6 C s 10 -7.508789 1 C s
39 6.713695 2 C s 279 6.590366 10 O s
156 5.319412 6 C px 126 -5.164461 5 C s
283 -4.500899 10 O s 221 4.306898 8 C s
128 -4.142951 5 C py 130 -3.457024 5 C s
Vector 161 Occ=0.000000D+00 E= 1.105160D+00
MO Center= 1.4D+00, 1.2D+00, 2.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -12.662280 3 C s 39 12.103906 2 C s
68 -9.554436 3 C s 14 6.118043 1 C s
41 -6.084402 2 C py 70 -5.834508 3 C py
155 5.834340 6 C s 130 4.980756 5 C s
97 -3.959970 4 C s 102 3.953528 4 C px
Vector 162 Occ=0.000000D+00 E= 1.114783D+00
MO Center= 8.7D-01, 5.1D-01, -1.2D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.862288 3 C s 155 15.031695 6 C s
39 12.516279 2 C s 130 -11.919466 5 C s
225 -11.085342 8 C s 126 -8.909980 5 C s
68 -8.267899 3 C s 10 -7.995110 1 C s
159 7.061626 6 C s 128 -6.264143 5 C py
Vector 163 Occ=0.000000D+00 E= 1.128285D+00
MO Center= 2.9D+00, 6.5D-01, -3.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.597623 3 C s 97 -6.463485 4 C s
254 -6.031137 9 O s 130 -5.596879 5 C s
68 5.026740 3 C s 283 4.952684 10 O s
225 -4.711006 8 C s 227 -4.127281 8 C py
10 3.721974 1 C s 126 3.478662 5 C s
Vector 164 Occ=0.000000D+00 E= 1.135845D+00
MO Center= 5.0D-01, 8.1D-01, -2.4D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.572964 1 C s 155 -7.479225 6 C s
39 -7.407339 2 C s 72 -7.040775 3 C s
68 5.388790 3 C s 40 4.772857 2 C px
225 4.634811 8 C s 156 -4.088212 6 C px
130 3.879618 5 C s 126 3.724224 5 C s
Vector 165 Occ=0.000000D+00 E= 1.156499D+00
MO Center= -5.3D-01, 2.2D-01, 1.2D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 35.310680 4 C s 10 -30.294003 1 C s
126 -23.459369 5 C s 39 22.231632 2 C s
155 20.022241 6 C s 68 -19.211853 3 C s
69 12.126989 3 C px 14 11.662413 1 C s
12 10.628032 1 C py 156 10.642478 6 C px
Vector 166 Occ=0.000000D+00 E= 1.160932D+00
MO Center= 1.7D-01, 3.9D-01, -4.4D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 24.936150 2 C s 155 24.733975 6 C s
97 24.435379 4 C s 68 -21.353436 3 C s
69 20.387316 3 C px 126 -19.485094 5 C s
10 -18.179059 1 C s 221 -14.848742 8 C s
99 12.815264 4 C py 41 -11.501669 2 C py
Vector 167 Occ=0.000000D+00 E= 1.172065D+00
MO Center= 7.9D-01, 5.4D-01, -7.1D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.992250 2 C s 126 -10.929069 5 C s
72 -8.284394 3 C s 130 6.932308 5 C s
70 -6.325612 3 C py 41 -5.990142 2 C py
98 -6.013800 4 C px 68 -4.806574 3 C s
69 4.141633 3 C px 10 -3.701727 1 C s
Vector 168 Occ=0.000000D+00 E= 1.184805D+00
MO Center= 4.4D-01, 2.2D-01, -7.3D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.726772 1 C s 126 -5.762711 5 C s
98 -5.142001 4 C px 157 -4.471515 6 C py
99 -3.441931 4 C py 14 -3.252817 1 C s
72 3.027048 3 C s 279 2.946912 10 O s
40 2.796638 2 C px 12 -2.664804 1 C py
Vector 169 Occ=0.000000D+00 E= 1.192556D+00
MO Center= 5.5D-01, 3.2D-01, -4.6D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 24.701032 5 C s 97 -18.279861 4 C s
68 17.692359 3 C s 39 -16.856464 2 C s
72 15.373096 3 C s 10 13.768763 1 C s
155 -12.993194 6 C s 221 -9.562961 8 C s
128 7.726853 5 C py 41 7.056006 2 C py
Vector 170 Occ=0.000000D+00 E= 1.204780D+00
MO Center= 1.0D+00, 7.5D-01, -4.8D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 24.208012 3 C s 155 -21.362059 6 C s
10 20.911575 1 C s 126 15.379521 5 C s
97 -11.268778 4 C s 39 -10.893302 2 C s
156 -9.522432 6 C px 221 -8.277879 8 C s
128 7.316237 5 C py 222 7.152345 8 C px
Vector 171 Occ=0.000000D+00 E= 1.224136D+00
MO Center= 9.0D-01, 7.7D-01, -1.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -9.046167 8 C s 72 8.570067 3 C s
250 -8.241403 9 O s 159 5.711666 6 C s
14 -5.424145 1 C s 131 -4.643099 5 C px
161 4.494274 6 C py 222 4.423615 8 C px
155 4.291244 6 C s 126 -4.232899 5 C s
Vector 172 Occ=0.000000D+00 E= 1.238619D+00
MO Center= 6.7D-01, 4.0D-01, -3.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.160967 3 C s 130 -9.500734 5 C s
221 -7.580135 8 C s 39 -6.435889 2 C s
126 5.935642 5 C s 131 -5.663150 5 C px
14 -5.325252 1 C s 11 5.054811 1 C px
10 4.989086 1 C s 225 -4.655108 8 C s
Vector 173 Occ=0.000000D+00 E= 1.252366D+00
MO Center= -7.8D-02, 6.0D-01, -7.5D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -8.727207 6 C s 39 7.989694 2 C s
14 -5.466527 1 C s 43 -4.081392 2 C s
11 -3.982136 1 C px 221 -3.922363 8 C s
159 3.373532 6 C s 132 3.344998 5 C py
157 -2.993332 6 C py 72 2.882027 3 C s
Vector 174 Occ=0.000000D+00 E= 1.285576D+00
MO Center= -4.5D-02, 1.0D+00, -5.5D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.539982 6 C s 225 -13.461042 8 C s
43 -10.248136 2 C s 11 -9.095551 1 C px
39 8.916893 2 C s 15 8.357954 1 C px
40 -7.871641 2 C px 16 6.919951 1 C py
44 6.907236 2 C px 130 6.857698 5 C s
Vector 175 Occ=0.000000D+00 E= 1.287088D+00
MO Center= -1.1D+00, 8.3D-01, 8.4D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 16.016963 5 C s 130 -9.729588 5 C s
10 -7.716916 1 C s 14 7.349681 1 C s
97 -6.160107 4 C s 157 5.503796 6 C py
72 4.897063 3 C s 128 4.653026 5 C py
39 3.564414 2 C s 122 -3.457089 5 C s
Vector 176 Occ=0.000000D+00 E= 1.300661D+00
MO Center= 1.4D-01, 8.4D-01, -1.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -17.201180 3 C s 68 16.447535 3 C s
97 -12.310783 4 C s 14 10.623289 1 C s
10 -6.171304 1 C s 250 -5.470917 9 O s
99 -5.428955 4 C py 102 5.368908 4 C px
221 4.928784 8 C s 39 -4.862737 2 C s
Vector 177 Occ=0.000000D+00 E= 1.309107D+00
MO Center= -1.4D-01, 9.5D-01, -7.0D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -10.561143 8 C s 68 10.499054 3 C s
10 6.871258 1 C s 97 -5.348837 4 C s
157 -4.437969 6 C py 12 -3.908909 1 C py
130 3.676225 5 C s 155 -2.970825 6 C s
127 2.789958 5 C px 222 2.270614 8 C px
Vector 178 Occ=0.000000D+00 E= 1.319737D+00
MO Center= -1.9D-02, 1.2D+00, 5.4D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 16.137769 1 C s 72 11.807256 3 C s
14 -9.677053 1 C s 40 8.880981 2 C px
68 -5.980026 3 C s 39 -5.887296 2 C s
45 5.648539 2 C py 11 5.270683 1 C px
15 -4.315394 1 C px 159 -4.134535 6 C s
Vector 179 Occ=0.000000D+00 E= 1.330277D+00
MO Center= -5.1D-02, 5.9D-01, 6.8D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -7.113646 3 C s 10 6.700037 1 C s
221 6.227774 8 C s 14 -4.978682 1 C s
157 -4.403327 6 C py 127 4.362197 5 C px
130 4.296601 5 C s 126 -4.110327 5 C s
155 3.088835 6 C s 128 -2.709549 5 C py
Vector 180 Occ=0.000000D+00 E= 1.336041D+00
MO Center= 1.3D-01, 3.7D-01, 1.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.113260 5 C s 72 9.097887 3 C s
68 -8.512267 3 C s 130 -6.373426 5 C s
69 -6.201450 3 C px 155 -5.662519 6 C s
98 4.154717 4 C px 225 -4.098870 8 C s
97 -3.843753 4 C s 222 -3.570476 8 C px
Vector 181 Occ=0.000000D+00 E= 1.340037D+00
MO Center= -9.7D-01, 1.9D-01, -6.0D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.203578 5 C s 68 -7.309863 3 C s
97 -6.775114 4 C s 39 6.555345 2 C s
132 6.030702 5 C py 196 5.608249 7 Cl s
155 -5.078014 6 C s 69 4.514603 3 C px
98 4.235253 4 C px 127 4.204655 5 C px
Vector 182 Occ=0.000000D+00 E= 1.352629D+00
MO Center= -5.6D-01, 6.9D-02, 1.3D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.086197 5 C s 72 12.272910 3 C s
68 -11.406173 3 C s 225 -7.832608 8 C s
130 -7.667604 5 C s 39 6.811434 2 C s
132 -6.337331 5 C py 196 -6.224803 7 Cl s
97 5.047936 4 C s 73 4.959796 3 C px
Vector 183 Occ=0.000000D+00 E= 1.374209D+00
MO Center= -2.5D-01, 2.7D-01, 2.6D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 14.162920 3 C s 97 -10.866405 4 C s
225 8.079014 8 C s 14 -7.921320 1 C s
39 -7.462301 2 C s 159 -6.521216 6 C s
126 6.369449 5 C s 44 -5.322717 2 C px
127 5.295241 5 C px 103 -4.949024 4 C py
Vector 184 Occ=0.000000D+00 E= 1.379043D+00
MO Center= -8.4D-02, 3.0D-01, -7.4D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.190748 6 C s 97 -9.941046 4 C s
39 9.194062 2 C s 221 7.109348 8 C s
10 -6.254775 1 C s 250 -5.711857 9 O s
127 5.504339 5 C px 11 -3.565407 1 C px
223 -3.532307 8 C py 279 3.250341 10 O s
Vector 185 Occ=0.000000D+00 E= 1.393440D+00
MO Center= -5.3D-01, 1.1D+00, -7.4D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 13.889485 4 C s 39 -11.952838 2 C s
155 -9.803505 6 C s 10 8.529965 1 C s
250 -5.573000 9 O s 11 4.894126 1 C px
127 -4.779542 5 C px 221 3.939678 8 C s
15 3.915203 1 C px 16 -3.850691 1 C py
Vector 186 Occ=0.000000D+00 E= 1.416431D+00
MO Center= 1.0D+00, 1.2D+00, 2.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.817406 5 C s 10 -6.791312 1 C s
14 -6.127849 1 C s 40 -5.929253 2 C px
159 5.757479 6 C s 221 5.583922 8 C s
97 5.298615 4 C s 161 5.188701 6 C py
11 -5.148293 1 C px 225 -5.060702 8 C s
Vector 187 Occ=0.000000D+00 E= 1.427912D+00
MO Center= -2.5D-01, 1.1D+00, 3.8D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.151626 3 C s 39 16.457686 2 C s
130 -14.316722 5 C s 155 -10.361839 6 C s
225 -8.877672 8 C s 73 6.963732 3 C px
159 6.474521 6 C s 160 5.986785 6 C px
102 -5.924461 4 C px 196 5.396889 7 Cl s
Vector 188 Occ=0.000000D+00 E= 1.430033D+00
MO Center= -5.5D-01, 6.9D-01, -6.9D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 23.368380 5 C s 155 -21.692837 6 C s
10 20.819221 1 C s 97 -19.916442 4 C s
68 19.419758 3 C s 39 -13.341135 2 C s
156 -6.903743 6 C px 41 6.774197 2 C py
12 -6.629607 1 C py 14 5.384432 1 C s
Vector 189 Occ=0.000000D+00 E= 1.452944D+00
MO Center= 3.2D-01, 3.9D-01, -5.8D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 19.125239 3 C py 40 -11.369852 2 C px
97 11.105216 4 C s 99 10.611064 4 C py
157 -10.376133 6 C py 39 -9.834522 2 C s
126 -9.659262 5 C s 98 9.255330 4 C px
127 8.725191 5 C px 41 7.604394 2 C py
Vector 190 Occ=0.000000D+00 E= 1.471732D+00
MO Center= 3.3D-01, 4.6D-01, -2.5D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.848674 3 C s 155 -10.532148 6 C s
225 -9.647486 8 C s 130 -7.855155 5 C s
68 -5.926900 3 C s 159 5.646750 6 C s
39 4.676509 2 C s 73 4.423997 3 C px
160 4.274862 6 C px 97 -4.232094 4 C s
Vector 191 Occ=0.000000D+00 E= 1.507674D+00
MO Center= -1.5D-01, 3.5D-01, -1.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 16.810478 4 C s 155 15.890204 6 C s
39 15.327073 2 C s 126 -15.036826 5 C s
68 -14.695677 3 C s 10 -14.405225 1 C s
127 -3.987901 5 C px 98 -3.672192 4 C px
12 3.606262 1 C py 73 -3.288446 3 C px
Vector 192 Occ=0.000000D+00 E= 1.512552D+00
MO Center= 2.8D-02, 5.2D-01, 1.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.554832 3 C s 97 -11.511607 4 C s
14 8.554506 1 C s 126 8.420168 5 C s
39 -6.685128 2 C s 72 -5.933056 3 C s
16 -4.441843 1 C py 132 -4.446443 5 C py
11 4.203189 1 C px 10 3.913780 1 C s
Vector 193 Occ=0.000000D+00 E= 1.525990D+00
MO Center= -9.9D-01, 1.2D+00, 4.2D-03, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.119383 1 C s 10 -11.856048 1 C s
72 -11.867243 3 C s 130 -10.417440 5 C s
97 -9.815172 4 C s 16 -8.042651 1 C py
74 -6.985079 3 C py 103 6.938823 4 C py
39 6.391017 2 C s 131 6.050641 5 C px
Vector 194 Occ=0.000000D+00 E= 1.562845D+00
MO Center= 1.4D+00, 3.4D-01, -2.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 18.007137 3 C s 39 -14.811029 2 C s
97 -11.273787 4 C s 10 10.625524 1 C s
126 10.349265 5 C s 221 -9.017159 8 C s
155 -7.312011 6 C s 14 -6.210173 1 C s
69 -5.488591 3 C px 99 -4.995418 4 C py
Vector 195 Occ=0.000000D+00 E= 1.598067D+00
MO Center= 1.3D+00, 1.1D+00, 9.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 7.330504 8 C s 283 -4.888291 10 O s
68 -4.314411 3 C s 69 4.025021 3 C px
41 -3.400657 2 C py 235 -3.391363 8 C dxx
130 3.340844 5 C s 222 3.343630 8 C px
225 3.182362 8 C s 217 -3.126154 8 C s
Vector 196 Occ=0.000000D+00 E= 1.652309D+00
MO Center= 9.0D-01, 6.6D-01, -1.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.893789 3 C s 72 -5.561883 3 C s
97 -4.692627 4 C s 225 4.238182 8 C s
10 3.788202 1 C s 39 -3.770465 2 C s
70 -3.234429 3 C py 159 -3.188127 6 C s
99 -3.170665 4 C py 43 2.693797 2 C s
Vector 197 Occ=0.000000D+00 E= 1.658110D+00
MO Center= -2.4D-01, 7.2D-01, -3.4D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.315217 3 C s 130 -11.056458 5 C s
160 5.363740 6 C px 225 -5.291381 8 C s
45 5.201014 2 C py 68 4.315735 3 C s
131 -3.605314 5 C px 102 -3.483774 4 C px
41 3.394693 2 C py 311 -3.320911 12 H s
Vector 198 Occ=0.000000D+00 E= 1.674357D+00
MO Center= 6.6D-01, 6.1D-01, -2.6D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.417761 2 C s 130 -5.792308 5 C s
14 5.440764 1 C s 70 -4.709377 3 C py
98 -4.683883 4 C px 69 4.119313 3 C px
10 -3.953140 1 C s 68 -3.760203 3 C s
155 3.694843 6 C s 126 -3.541092 5 C s
Vector 199 Occ=0.000000D+00 E= 1.695641D+00
MO Center= -2.1D-01, 2.3D-01, -9.8D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.257562 3 C s 14 -7.428365 1 C s
155 -5.570563 6 C s 99 -4.215535 4 C py
103 -4.065158 4 C py 131 -3.542274 5 C px
70 -3.439769 3 C py 321 -3.376795 13 H s
68 3.263044 3 C s 160 3.204288 6 C px
Vector 200 Occ=0.000000D+00 E= 1.756579D+00
MO Center= 1.9D+00, 9.9D-01, 2.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.807627 3 C s 97 -5.167621 4 C s
155 -3.556876 6 C s 10 3.488256 1 C s
39 -3.268680 2 C s 126 3.265853 5 C s
99 -2.720325 4 C py 70 -2.683503 3 C py
40 2.313541 2 C px 250 -2.092015 9 O s
Vector 201 Occ=0.000000D+00 E= 1.791762D+00
MO Center= -1.8D+00, -1.7D+00, 1.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 14.775340 7 Cl s 196 -14.679896 7 Cl s
155 8.414977 6 C s 97 8.327974 4 C s
126 -7.458238 5 C s 132 -7.359146 5 C py
43 6.539818 2 C s 225 5.361376 8 C s
10 -5.076953 1 C s 209 -4.875784 7 Cl dyy
Vector 202 Occ=0.000000D+00 E= 1.811413D+00
MO Center= -3.2D-01, -2.1D-01, 6.7D-04, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.247178 3 C s 196 -3.495080 7 Cl s
97 3.167557 4 C s 170 -3.162114 6 C dxy
141 3.067620 5 C dxy 180 2.768773 7 Cl s
112 2.676682 4 C dxy 14 -2.635470 1 C s
221 -2.384621 8 C s 114 2.308087 4 C dyy
Vector 203 Occ=0.000000D+00 E= 1.843040D+00
MO Center= 2.2D+00, 4.0D-01, -3.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 3.039440 8 C s 235 -2.905221 8 C dxx
250 2.678773 9 O s 14 -2.591574 1 C s
127 -2.551312 5 C px 98 -2.320556 4 C px
217 -2.278577 8 C s 239 -2.069515 8 C dyz
97 1.970892 4 C s 159 -1.954474 6 C s
Vector 204 Occ=0.000000D+00 E= 1.919613D+00
MO Center= -4.7D-01, 3.9D-01, 3.3D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.513021 3 C py 97 4.772056 4 C s
155 -4.595238 6 C s 10 3.864919 1 C s
12 -3.635716 1 C py 14 -3.534718 1 C s
157 -3.233797 6 C py 83 2.883425 3 C dxy
99 2.831798 4 C py 40 -2.692206 2 C px
Vector 205 Occ=0.000000D+00 E= 1.960114D+00
MO Center= -3.3D-02, 2.6D-01, 4.0D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.671262 2 C s 130 -4.202278 5 C s
114 3.705145 4 C dyy 320 -3.577186 13 H s
10 -3.247115 1 C s 169 3.196786 6 C dxx
196 3.064115 7 Cl s 330 -3.041127 14 H s
27 -2.997364 1 C dyy 69 2.929161 3 C px
Vector 206 Occ=0.000000D+00 E= 1.973642D+00
MO Center= -1.1D+00, 1.1D+00, -2.8D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.848233 1 C s 39 -7.891705 2 C s
54 4.787076 2 C dxy 155 -4.793245 6 C s
25 4.753099 1 C dxy 40 3.551400 2 C px
170 3.397393 6 C dxy 69 -3.029808 3 C px
68 2.875572 3 C s 196 2.728730 7 Cl s
Vector 207 Occ=0.000000D+00 E= 1.982372D+00
MO Center= -7.9D-02, 4.6D-01, -3.9D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -6.022636 7 Cl s 180 5.651954 7 Cl s
97 -4.355007 4 C s 126 4.180234 5 C s
43 4.121603 2 C s 132 -3.458807 5 C py
155 -3.175624 6 C s 10 2.861559 1 C s
172 -2.774079 6 C dyy 159 -2.613524 6 C s
Vector 208 Occ=0.000000D+00 E= 2.003458D+00
MO Center= -1.2D-01, -7.5D-02, 3.9D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.706481 3 C s 320 5.517407 13 H s
169 -5.430450 6 C dxx 330 4.999204 14 H s
72 4.889882 3 C s 196 -4.788495 7 Cl s
112 4.695448 4 C dxy 111 -4.558559 4 C dxx
141 4.278424 5 C dxy 93 -4.229831 4 C s
Vector 209 Occ=0.000000D+00 E= 2.039174D+00
MO Center= 1.8D+00, 4.7D-01, -9.9D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 3.080951 8 C s 159 -2.714451 6 C s
196 -2.485250 7 Cl s 43 2.455987 2 C s
126 2.350193 5 C s 180 2.307027 7 Cl s
237 -2.097754 8 C dxz 10 1.915807 1 C s
72 -1.906394 3 C s 39 -1.887992 2 C s
Vector 210 Occ=0.000000D+00 E= 2.100358D+00
MO Center= -5.8D-01, 1.5D-01, 5.8D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.737487 5 C s 155 -7.780885 6 C s
10 7.515617 1 C s 97 -6.649044 4 C s
141 -6.274858 5 C dxy 39 -5.965570 2 C s
156 -5.316684 6 C px 330 -5.253280 14 H s
35 -5.115252 2 C s 69 -4.997364 3 C px
Vector 211 Occ=0.000000D+00 E= 2.166052D+00
MO Center= 8.5D-01, 6.4D-01, -1.6D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 -6.960854 4 C dxy 54 6.882073 2 C dxy
25 5.841558 1 C dxy 68 5.769354 3 C s
310 -5.619679 12 H s 39 -5.536600 2 C s
72 -5.299054 3 C s 225 5.123463 8 C s
10 4.923280 1 C s 82 -4.898955 3 C dxx
Vector 212 Occ=0.000000D+00 E= 2.216699D+00
MO Center= 1.4D+00, 4.9D-01, -1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.219877 3 C s 85 -4.632316 3 C dyy
69 4.456048 3 C px 112 4.474080 4 C dxy
97 3.958808 4 C s 221 -3.939845 8 C s
6 -3.548187 1 C s 39 3.411993 2 C s
53 3.214814 2 C dxx 35 2.939005 2 C s
Vector 213 Occ=0.000000D+00 E= 2.231892D+00
MO Center= 2.8D-01, 7.7D-01, 3.6D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 9.149557 11 H s 25 8.279416 1 C dxy
10 7.306644 1 C s 27 -7.232090 1 C dyy
169 6.731346 6 C dxx 6 -6.613106 1 C s
330 -6.283523 14 H s 310 -6.038392 12 H s
54 5.537495 2 C dxy 39 -5.116106 2 C s
Vector 214 Occ=0.000000D+00 E= 2.260532D+00
MO Center= -1.8D+00, -2.2D+00, 1.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -2.081770 7 Cl pz 189 1.901554 7 Cl pz
300 -1.289926 11 H s 25 -1.260492 1 C dxy
195 1.222023 7 Cl pz 10 -1.186996 1 C s
130 -1.020966 5 C s 169 -0.945895 6 C dxx
330 0.926514 14 H s 27 0.918349 1 C dyy
Vector 215 Occ=0.000000D+00 E= 2.268752D+00
MO Center= 1.8D+00, 1.3D+00, 4.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 6.720979 15 H s 25 5.323309 1 C dxy
300 4.975177 11 H s 68 -4.844834 3 C s
10 4.068373 1 C s 222 -3.835275 8 C px
14 -3.730365 1 C s 54 3.610672 2 C dxy
69 -3.608264 3 C px 330 -3.573405 14 H s
Vector 216 Occ=0.000000D+00 E= 2.331796D+00
MO Center= 1.4D+00, 4.5D-01, 2.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 9.558177 10 O s 280 -4.255086 10 O px
340 -4.274310 15 H s 83 2.838202 3 C dxy
217 -2.636946 8 C s 236 2.557637 8 C dxy
238 -2.420814 8 C dyy 69 2.332637 3 C px
239 -2.275373 8 C dyz 114 -2.188786 4 C dyy
Vector 217 Occ=0.000000D+00 E= 2.351076D+00
MO Center= -1.6D+00, -2.0D+00, 1.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 2.853923 10 O s 202 -1.597083 7 Cl dxz
130 1.308662 5 C s 280 -1.300476 10 O px
340 -1.276286 15 H s 236 1.150609 8 C dxy
83 1.116430 3 C dxy 208 1.059020 7 Cl dxz
225 1.011175 8 C s 10 0.911302 1 C s
Vector 218 Occ=0.000000D+00 E= 2.379433D+00
MO Center= 1.3D+00, 8.1D-01, 1.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.070518 2 C s 279 7.535245 10 O s
310 7.342025 12 H s 10 -6.807707 1 C s
56 -6.741926 2 C dyy 25 -6.362023 1 C dxy
300 -6.068342 11 H s 54 -5.692593 2 C dxy
35 -4.707111 2 C s 82 4.241145 3 C dxx
Vector 219 Occ=0.000000D+00 E= 2.405949D+00
MO Center= -1.3D+00, -1.7D+00, 1.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -4.399340 3 C s 300 4.325035 11 H s
25 4.252257 1 C dxy 39 -3.846729 2 C s
169 3.391110 6 C dxx 310 -3.253600 12 H s
330 -3.267916 14 H s 27 -3.173371 1 C dyy
10 3.070225 1 C s 130 3.024238 5 C s
Vector 220 Occ=0.000000D+00 E= 2.419034D+00
MO Center= -1.9D+00, -2.0D+00, 1.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.252695 5 C s 126 3.264836 5 C s
98 3.132610 4 C px 70 2.538737 3 C py
161 2.125220 6 C py 225 -1.962021 8 C s
279 -1.884786 10 O s 25 -1.851686 1 C dxy
68 -1.826675 3 C s 300 -1.823136 11 H s
Vector 221 Occ=0.000000D+00 E= 2.479720D+00
MO Center= -2.0D+00, -2.3D+00, 1.5D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 1.719677 7 Cl dyz 210 -1.512837 7 Cl dyz
202 0.819622 7 Cl dxz 208 -0.721449 7 Cl dxz
225 0.613881 8 C s 144 -0.597245 5 C dyz
221 0.525069 8 C s 72 -0.486723 3 C s
129 0.480155 5 C pz 130 0.409867 5 C s
Vector 222 Occ=0.000000D+00 E= 2.561182D+00
MO Center= 2.4D+00, -1.0D-02, -5.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 11.128495 9 O s 217 -4.391568 8 C s
223 3.544613 8 C py 251 -3.355424 9 O px
252 3.346891 9 O py 39 3.093460 2 C s
222 -2.977664 8 C px 68 -2.792552 3 C s
224 2.776921 8 C pz 283 -2.771711 10 O s
Vector 223 Occ=0.000000D+00 E= 2.571139D+00
MO Center= 2.3D+00, 7.3D-01, -5.8D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.880534 3 C s 14 -2.721572 1 C s
44 -2.636428 2 C px 250 2.591650 9 O s
221 -2.483842 8 C s 235 -2.344904 8 C dxx
130 -2.195413 5 C s 340 -2.198895 15 H s
159 -2.120649 6 C s 225 1.857717 8 C s
Vector 224 Occ=0.000000D+00 E= 2.616020D+00
MO Center= -8.0D-01, -1.6D-02, -1.5D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.563222 4 C s 126 -3.981920 5 C s
68 -3.087339 3 C s 250 2.844794 9 O s
10 -2.344234 1 C s 39 2.096231 2 C s
72 -1.918050 3 C s 180 1.628161 7 Cl s
196 1.378833 7 Cl s 330 1.364312 14 H s
Vector 225 Occ=0.000000D+00 E= 2.618939D+00
MO Center= -1.5D+00, -1.6D+00, 1.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.361200 5 C s 155 -6.361110 6 C s
10 5.412830 1 C s 97 -4.939277 4 C s
180 -4.169666 7 Cl s 68 4.111349 3 C s
39 -4.000880 2 C s 169 3.599225 6 C dxx
330 -3.320389 14 H s 320 -2.667006 13 H s
Vector 226 Occ=0.000000D+00 E= 2.632874D+00
MO Center= -1.4D+00, -1.7D+00, 1.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.295298 4 C s 155 -6.758971 6 C s
127 -5.250953 5 C px 10 3.812003 1 C s
39 -3.099453 2 C s 70 2.257932 3 C py
98 -2.237557 4 C px 128 2.083968 5 C py
25 1.855962 1 C dxy 68 -1.796682 3 C s
Vector 227 Occ=0.000000D+00 E= 2.705093D+00
MO Center= 1.9D+00, 1.2D+00, 3.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -2.900080 4 C s 72 2.652609 3 C s
279 2.638639 10 O s 221 2.251204 8 C s
225 -1.914063 8 C s 159 1.741767 6 C s
235 -1.681686 8 C dxx 283 -1.631727 10 O s
222 1.546960 8 C px 127 1.488194 5 C px
Vector 228 Occ=0.000000D+00 E= 2.770377D+00
MO Center= -1.3D+00, 5.3D-01, 7.2D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.232401 1 C pz 125 -1.166141 5 C pz
5 -0.913358 1 C pz 121 0.846556 5 C pz
39 -0.743222 2 C s 173 -0.733329 6 C dyz
221 0.686897 8 C s 126 0.625336 5 C s
133 -0.563964 5 C pz 129 0.489409 5 C pz
Vector 229 Occ=0.000000D+00 E= 2.790724D+00
MO Center= -1.3D+00, 4.6D-01, 1.5D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 1.407789 6 C pz 150 -1.022163 6 C pz
38 -0.753388 2 C pz 96 -0.697410 4 C pz
283 0.684866 10 O s 73 -0.675548 3 C px
159 -0.663364 6 C s 40 0.593128 2 C px
14 -0.585112 1 C s 39 -0.579902 2 C s
Vector 230 Occ=0.000000D+00 E= 2.814238D+00
MO Center= -1.5D+00, 6.5D-01, 1.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 5.533460 11 H s 69 3.428484 3 C px
14 3.061221 1 C s 27 -2.833350 1 C dyy
25 2.718408 1 C dxy 141 -2.658426 5 C dxy
159 2.510597 6 C s 6 -2.493253 1 C s
112 -2.472883 4 C dxy 143 -2.395574 5 C dyy
Vector 231 Occ=0.000000D+00 E= 2.860166D+00
MO Center= 2.6D-01, 4.7D-01, 9.3D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 2.232574 12 H s 16 1.333288 1 C py
236 -1.328161 8 C dxy 83 -1.277519 3 C dxy
56 -1.266916 2 C dyy 180 -1.216054 7 Cl s
159 1.209936 6 C s 35 -1.197199 2 C s
237 -1.176492 8 C dxz 320 -1.110368 13 H s
Vector 232 Occ=0.000000D+00 E= 2.879194D+00
MO Center= 3.3D-02, 4.2D-01, -1.4D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 1.862702 7 Cl s 127 1.825419 5 C px
330 -1.751540 14 H s 310 -1.729652 12 H s
97 -1.602103 4 C s 169 1.517659 6 C dxx
141 -1.466819 5 C dxy 191 1.284756 7 Cl py
41 1.160511 2 C py 11 -1.146313 1 C px
Vector 233 Occ=0.000000D+00 E= 2.902273D+00
MO Center= -4.4D-01, 2.1D-01, -1.6D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 2.365400 5 C dxy 180 -2.007855 7 Cl s
310 2.016202 12 H s 191 -1.841255 7 Cl py
143 1.745621 5 C dyy 169 -1.543904 6 C dxx
83 1.405021 3 C dxy 41 -1.376279 2 C py
128 -1.376515 5 C py 112 1.366486 4 C dxy
Vector 234 Occ=0.000000D+00 E= 2.922626D+00
MO Center= 1.2D+00, 5.1D-01, -9.3D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.528161 1 C s 130 -4.172046 5 C s
74 -2.237788 3 C py 70 2.026030 3 C py
16 -1.897980 1 C py 40 -1.883516 2 C px
132 -1.627306 5 C py 161 -1.578990 6 C py
103 1.557042 4 C py 141 1.458368 5 C dxy
Vector 235 Occ=0.000000D+00 E= 2.984909D+00
MO Center= -1.2D+00, 9.0D-01, -1.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 5.491667 14 H s 155 5.449035 6 C s
156 4.752110 6 C px 39 -4.261666 2 C s
41 3.742748 2 C py 310 -3.261109 12 H s
69 -3.092674 3 C px 169 -3.023621 6 C dxx
68 2.956798 3 C s 151 -2.853020 6 C s
Vector 236 Occ=0.000000D+00 E= 3.012038D+00
MO Center= -3.9D-01, -3.3D-01, 3.2D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.341494 4 C s 99 4.699115 4 C py
320 4.311821 13 H s 10 3.457031 1 C s
126 -3.292017 5 C s 98 -3.261347 4 C px
93 -2.890008 4 C s 39 -2.488643 2 C s
128 -2.496075 5 C py 68 -2.392150 3 C s
Vector 237 Occ=0.000000D+00 E= 3.021039D+00
MO Center= -2.3D-01, 3.7D-01, -2.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.317054 4 C s 10 3.262650 1 C s
320 2.587714 13 H s 225 -2.550983 8 C s
130 -2.434000 5 C s 73 2.326542 3 C px
159 2.256190 6 C s 39 -2.060145 2 C s
14 2.018380 1 C s 72 1.982295 3 C s
Vector 238 Occ=0.000000D+00 E= 3.056498D+00
MO Center= -2.7D-01, 5.2D-01, 2.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -2.378109 10 O s 225 2.335055 8 C s
130 1.776080 5 C s 221 1.674968 8 C s
279 1.560795 10 O s 10 1.545132 1 C s
72 -1.523073 3 C s 97 1.249849 4 C s
68 -1.243570 3 C s 44 -1.115895 2 C px
Vector 239 Occ=0.000000D+00 E= 3.100598D+00
MO Center= -3.2D-01, 6.2D-01, 2.8D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.306100 5 C s 39 -2.014305 2 C s
155 -1.728528 6 C s 320 -1.642811 13 H s
10 1.571097 1 C s 112 -1.399090 4 C dxy
141 -1.308275 5 C dxy 128 1.299967 5 C py
114 1.255461 4 C dyy 82 -1.241975 3 C dxx
Vector 240 Occ=0.000000D+00 E= 3.126641D+00
MO Center= -6.1D-01, 5.7D-01, -2.7D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.435975 5 C s 39 -1.195534 2 C s
320 -1.185628 13 H s 67 -0.986731 3 C pz
141 -0.916924 5 C dxy 112 -0.859348 4 C dxy
125 -0.857953 5 C pz 154 0.805436 6 C pz
28 0.779889 1 C dyz 128 0.769885 5 C py
Vector 241 Occ=0.000000D+00 E= 3.147772D+00
MO Center= 1.8D+00, 5.5D-01, -1.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 6.439900 10 O s 250 -5.485159 9 O s
283 -3.593398 10 O s 39 -2.073509 2 C s
254 2.049759 9 O s 225 2.034158 8 C s
298 -1.798893 10 O dzz 269 1.764898 9 O dzz
293 -1.758901 10 O dxx 267 1.731980 9 O dyy
Vector 242 Occ=0.000000D+00 E= 3.169619D+00
MO Center= 8.2D-01, 1.8D-01, -3.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 6.788511 9 O s 97 -3.783504 4 C s
225 3.696447 8 C s 126 3.305287 5 C s
159 -2.899084 6 C s 68 2.716716 3 C s
69 -2.615716 3 C px 43 2.388132 2 C s
254 -1.942077 9 O s 39 -1.861641 2 C s
Vector 243 Occ=0.000000D+00 E= 3.195718D+00
MO Center= -3.2D-01, 2.9D-01, -7.7D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.058980 5 C s 97 -4.232929 4 C s
250 -3.539710 9 O s 69 -2.869236 3 C px
225 -2.797240 8 C s 300 -2.767208 11 H s
99 -2.619730 4 C py 68 2.588075 3 C s
10 2.160073 1 C s 98 1.867490 4 C px
Vector 244 Occ=0.000000D+00 E= 3.198195D+00
MO Center= 1.3D+00, 7.1D-01, 1.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 3.841115 10 O s 97 2.656942 4 C s
283 -2.627744 10 O s 221 2.554818 8 C s
72 -2.158866 3 C s 225 2.109377 8 C s
127 -1.995057 5 C px 10 -1.522572 1 C s
341 1.460040 15 H s 159 -1.398830 6 C s
Vector 245 Occ=0.000000D+00 E= 3.218132D+00
MO Center= -6.3D-01, 4.2D-01, -5.6D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.439232 6 C s 97 5.950994 4 C s
10 -5.453967 1 C s 39 5.370560 2 C s
68 -3.265325 3 C s 69 3.149022 3 C px
41 -2.453326 2 C py 12 2.274565 1 C py
130 -2.258862 5 C s 99 2.213291 4 C py
Vector 246 Occ=0.000000D+00 E= 3.249311D+00
MO Center= 2.4D-01, 6.2D-01, -6.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.469984 4 C s 10 -2.609527 1 C s
225 -1.708808 8 C s 310 1.573990 12 H s
155 -1.542545 6 C s 41 -1.478084 2 C py
68 -1.444297 3 C s 127 -1.442743 5 C px
157 1.432870 6 C py 72 1.420604 3 C s
Vector 247 Occ=0.000000D+00 E= 3.287644D+00
MO Center= -3.8D-01, 9.2D-01, -1.5D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.934671 3 C s 97 -2.124624 4 C s
279 1.816766 10 O s 10 1.566995 1 C s
69 -1.350052 3 C px 126 -1.302045 5 C s
99 -1.208376 4 C py 310 -1.088270 12 H s
130 1.071890 5 C s 41 1.053048 2 C py
Vector 248 Occ=0.000000D+00 E= 3.294500D+00
MO Center= -2.6D-01, 1.8D-01, -4.5D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.606639 1 C s 97 -1.644405 4 C s
221 -1.307515 8 C s 310 -1.078840 12 H s
72 1.072402 3 C s 68 0.974563 3 C s
41 0.965681 2 C py 157 -0.966250 6 C py
40 0.927388 2 C px 14 -0.824095 1 C s
Vector 249 Occ=0.000000D+00 E= 3.313300D+00
MO Center= -3.4D-01, 4.6D-01, -2.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.896177 1 C s 72 3.988006 3 C s
97 -3.903582 4 C s 14 -3.303082 1 C s
68 2.890266 3 C s 221 -2.750531 8 C s
16 2.268990 1 C py 155 -1.951280 6 C s
99 -1.798296 4 C py 39 -1.626115 2 C s
Vector 250 Occ=0.000000D+00 E= 3.336233D+00
MO Center= -5.5D-01, 3.4D-01, -1.7D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.113674 3 C s 72 -3.220018 3 C s
126 -2.842042 5 C s 279 2.495882 10 O s
10 -2.036034 1 C s 130 1.622456 5 C s
155 -1.463389 6 C s 330 1.390466 14 H s
39 1.324265 2 C s 11 -1.158151 1 C px
Vector 251 Occ=0.000000D+00 E= 3.342629D+00
MO Center= -7.7D-01, 8.7D-01, -3.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -7.782592 4 C s 10 7.299025 1 C s
130 5.170060 5 C s 72 -4.336113 3 C s
155 -4.161216 6 C s 70 -3.827654 3 C py
68 3.024543 3 C s 156 -2.812805 6 C px
99 -2.698116 4 C py 128 2.466853 5 C py
Vector 252 Occ=0.000000D+00 E= 3.346047D+00
MO Center= -5.4D-01, 5.1D-01, -1.9D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.366608 1 C s 39 -5.197279 2 C s
126 4.875860 5 C s 72 3.825583 3 C s
97 -3.482192 4 C s 68 -3.096357 3 C s
330 -2.712117 14 H s 11 2.600678 1 C px
156 -2.352663 6 C px 6 -2.008810 1 C s
Vector 253 Occ=0.000000D+00 E= 3.359651D+00
MO Center= 6.7D-02, 6.3D-01, -5.8D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.558831 2 C s 68 -8.446112 3 C s
155 7.294097 6 C s 10 -5.041022 1 C s
126 -4.579971 5 C s 41 -3.903075 2 C py
12 3.345927 1 C py 300 -2.672349 11 H s
99 2.575034 4 C py 72 -2.493858 3 C s
Vector 254 Occ=0.000000D+00 E= 3.402167D+00
MO Center= -7.8D-01, 5.4D-01, -1.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.349985 6 C s 72 4.955728 3 C s
10 -4.714302 1 C s 156 4.163133 6 C px
39 3.673491 2 C s 330 3.091640 14 H s
126 -2.870745 5 C s 160 2.855149 6 C px
69 -2.733572 3 C px 151 -2.686977 6 C s
Vector 255 Occ=0.000000D+00 E= 3.410202D+00
MO Center= 2.2D-01, 7.6D-01, -6.7D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.611022 1 C s 68 4.917490 3 C s
39 -4.818894 2 C s 155 -3.897066 6 C s
12 -2.169992 1 C py 126 2.107401 5 C s
41 2.082144 2 C py 310 -1.964210 12 H s
221 -1.794937 8 C s 320 -1.778212 13 H s
Vector 256 Occ=0.000000D+00 E= 3.443281D+00
MO Center= 1.9D-01, 5.1D-01, -5.0D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.966109 5 C s 155 -4.701292 6 C s
221 -4.009498 8 C s 68 3.599602 3 C s
97 -3.408300 4 C s 279 -2.394454 10 O s
156 -2.217450 6 C px 128 2.105548 5 C py
320 -2.002421 13 H s 12 -1.754563 1 C py
Vector 257 Occ=0.000000D+00 E= 3.446039D+00
MO Center= -1.6D-01, 5.4D-01, -3.8D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.579469 2 C s 10 -6.612633 1 C s
68 -5.765754 3 C s 155 5.567511 6 C s
12 3.572602 1 C py 126 -3.263687 5 C s
41 -2.928907 2 C py 156 2.670985 6 C px
221 2.601532 8 C s 35 -2.376891 2 C s
Vector 258 Occ=0.000000D+00 E= 3.467067D+00
MO Center= 4.1D-01, 4.8D-01, 3.3D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.021231 4 C s 126 -4.436563 5 C s
279 4.215962 10 O s 70 4.121194 3 C py
155 3.371089 6 C s 72 -2.838950 3 C s
99 2.491743 4 C py 223 -2.447479 8 C py
39 -2.340439 2 C s 128 -1.953415 5 C py
Vector 259 Occ=0.000000D+00 E= 3.472570D+00
MO Center= 1.8D-02, 6.7D-01, -5.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.846617 1 C s 130 -4.910305 5 C s
155 -4.573773 6 C s 68 4.121008 3 C s
12 -3.725213 1 C py 132 -3.738393 5 C py
250 -3.550017 9 O s 10 3.509808 1 C s
54 -3.403265 2 C dxy 126 3.263564 5 C s
Vector 260 Occ=0.000000D+00 E= 3.504646D+00
MO Center= -2.4D-01, 6.6D-01, -4.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.604906 3 C s 155 -4.120946 6 C s
10 4.002554 1 C s 130 -3.312451 5 C s
221 -3.116692 8 C s 14 -3.091150 1 C s
68 2.809003 3 C s 279 2.295305 10 O s
126 2.267722 5 C s 41 2.145127 2 C py
Vector 261 Occ=0.000000D+00 E= 3.529068D+00
MO Center= -1.3D-01, 5.0D-01, -5.1D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.345616 5 C s 155 -5.782596 6 C s
221 -5.040000 8 C s 68 4.406395 3 C s
97 -3.754037 4 C s 128 3.646928 5 C py
156 -2.929841 6 C px 300 2.312101 11 H s
130 2.222547 5 C s 98 2.098152 4 C px
Vector 262 Occ=0.000000D+00 E= 3.541611D+00
MO Center= -7.5D-01, 9.1D-01, 5.9D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.367786 3 C s 130 -2.255273 5 C s
126 -2.140697 5 C s 70 -1.623556 3 C py
40 1.478567 2 C px 54 -1.479111 2 C dxy
128 -1.443501 5 C py 279 -1.361286 10 O s
225 -1.341464 8 C s 68 -1.292603 3 C s
Vector 263 Occ=0.000000D+00 E= 3.560144D+00
MO Center= -4.6D-01, 7.2D-01, 1.1D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.484021 3 C s 97 -2.071485 4 C s
10 1.671726 1 C s 130 -1.636983 5 C s
155 -1.557389 6 C s 68 1.505284 3 C s
45 1.370588 2 C py 221 -1.285680 8 C s
40 1.256423 2 C px 70 -1.236706 3 C py
Vector 264 Occ=0.000000D+00 E= 3.568417D+00
MO Center= -5.8D-02, 3.8D-01, -1.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.966287 2 C s 69 4.877658 3 C px
97 4.539571 4 C s 10 -4.019744 1 C s
279 3.779325 10 O s 250 -3.463885 9 O s
68 -2.873036 3 C s 72 -2.325435 3 C s
99 2.258582 4 C py 223 -2.207216 8 C py
Vector 265 Occ=0.000000D+00 E= 3.577871D+00
MO Center= -4.4D-01, 4.3D-01, -1.9D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.558539 4 C s 68 -4.997016 3 C s
126 -3.831981 5 C s 39 3.798575 2 C s
330 3.245074 14 H s 69 3.039267 3 C px
99 3.052535 4 C py 169 -2.225357 6 C dxx
221 -2.198935 8 C s 320 2.091324 13 H s
Vector 266 Occ=0.000000D+00 E= 3.609265D+00
MO Center= -1.7D-01, 4.1D-01, 8.7D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.990980 2 C s 10 -6.903025 1 C s
68 -6.751751 3 C s 69 6.357598 3 C px
97 6.321018 4 C s 126 -5.597749 5 C s
155 4.712578 6 C s 41 -3.449777 2 C py
99 3.157861 4 C py 300 -3.066106 11 H s
Vector 267 Occ=0.000000D+00 E= 3.615542D+00
MO Center= 9.2D-02, 4.5D-01, -6.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.461136 2 C s 10 -6.900945 1 C s
126 -6.622973 5 C s 155 6.249917 6 C s
68 -6.060363 3 C s 97 5.894803 4 C s
69 4.675563 3 C px 300 -3.430177 11 H s
41 -3.198811 2 C py 279 -3.043228 10 O s
Vector 268 Occ=0.000000D+00 E= 3.660412D+00
MO Center= 9.0D-01, 7.7D-01, -3.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -4.707586 3 C s 39 4.563919 2 C s
72 -3.525180 3 C s 126 -2.548584 5 C s
225 2.451804 8 C s 250 2.450622 9 O s
221 -2.372986 8 C s 97 2.307243 4 C s
222 -1.902082 8 C px 10 -1.752600 1 C s
Vector 269 Occ=0.000000D+00 E= 3.690276D+00
MO Center= 1.7D-01, 5.6D-01, 5.7D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.124822 6 C s 221 -4.051148 8 C s
10 -3.735883 1 C s 126 -3.653123 5 C s
69 3.325638 3 C px 39 2.421143 2 C s
12 1.749314 1 C py 35 -1.733062 2 C s
97 1.727085 4 C s 222 1.689978 8 C px
Vector 270 Occ=0.000000D+00 E= 3.695220D+00
MO Center= -9.4D-02, 3.8D-01, -2.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -3.687408 6 C s 10 3.358082 1 C s
69 -2.894794 3 C px 39 -2.710506 2 C s
320 -2.242086 13 H s 93 2.206899 4 C s
126 2.163922 5 C s 111 2.096245 4 C dxx
72 -1.959747 3 C s 84 1.899439 3 C dxz
Vector 271 Occ=0.000000D+00 E= 3.726275D+00
MO Center= -1.9D-01, 8.1D-01, 3.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 4.963156 8 C s 159 -4.435529 6 C s
130 -3.757184 5 C s 43 3.324043 2 C s
15 -3.286361 1 C px 161 -2.799760 6 C py
11 2.656590 1 C px 16 -2.465058 1 C py
44 -2.351041 2 C px 64 -1.999878 3 C s
Vector 272 Occ=0.000000D+00 E= 3.738199D+00
MO Center= -6.2D-01, 6.5D-01, -3.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.454095 2 C s 155 8.334266 6 C s
68 -7.602334 3 C s 126 -6.872107 5 C s
10 -6.670658 1 C s 97 6.182561 4 C s
41 -5.503759 2 C py 69 5.438266 3 C px
14 -4.737385 1 C s 156 3.692600 6 C px
Vector 273 Occ=0.000000D+00 E= 3.744177D+00
MO Center= 3.2D-01, 6.8D-01, -5.2D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 3.187469 11 H s 310 -3.045096 12 H s
97 -2.826537 4 C s 130 2.736849 5 C s
70 -2.659796 3 C py 69 -2.478003 3 C px
35 2.267661 2 C s 56 2.210152 2 C dyy
279 -2.009680 10 O s 24 -1.934338 1 C dxx
Vector 274 Occ=0.000000D+00 E= 3.762029D+00
MO Center= 3.1D-01, 5.1D-01, -5.3D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.229112 1 C s 72 -3.501998 3 C s
44 2.906394 2 C px 126 -2.674240 5 C s
221 -2.595677 8 C s 56 -2.199230 2 C dyy
35 -2.126646 2 C s 225 -2.023378 8 C s
310 1.967588 12 H s 97 1.954609 4 C s
Vector 275 Occ=0.000000D+00 E= 3.806053D+00
MO Center= 1.5D+00, 1.7D+00, 6.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.144610 6 C s 39 3.048033 2 C s
126 -3.011345 5 C s 97 2.390027 4 C s
69 2.077122 3 C px 10 -2.057168 1 C s
98 -1.937265 4 C px 221 -1.762929 8 C s
41 -1.666281 2 C py 85 1.626107 3 C dyy
Vector 276 Occ=0.000000D+00 E= 3.864216D+00
MO Center= 9.4D-01, 6.8D-01, -2.8D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -9.450749 5 C s 97 9.394300 4 C s
155 7.747035 6 C s 10 -7.180218 1 C s
68 -6.901283 3 C s 39 6.024800 2 C s
25 5.551038 1 C dxy 54 4.069683 2 C dxy
310 -3.981857 12 H s 56 3.868044 2 C dyy
Vector 277 Occ=0.000000D+00 E= 3.924306D+00
MO Center= -4.5D-01, 7.0D-01, -3.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.746212 5 C s 68 14.418647 3 C s
97 -13.560725 4 C s 39 -11.333660 2 C s
155 -11.371716 6 C s 10 9.652756 1 C s
25 -8.766476 1 C dxy 54 -6.564415 2 C dxy
156 -5.098390 6 C px 112 4.620365 4 C dxy
Vector 278 Occ=0.000000D+00 E= 3.938173D+00
MO Center= -1.6D+00, 1.4D+00, 2.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.434588 3 C s 126 4.024681 5 C s
39 -3.800229 2 C s 97 -3.162206 4 C s
155 -3.127788 6 C s 10 2.855049 1 C s
25 -2.376801 1 C dxy 112 1.783753 4 C dxy
141 1.436037 5 C dxy 156 -1.436978 6 C px
Vector 279 Occ=0.000000D+00 E= 3.950270D+00
MO Center= -2.2D-01, 7.0D-01, -3.1D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 -2.772166 6 C dxy 70 2.747625 3 C py
83 -2.760273 3 C dxy 159 2.668476 6 C s
225 -2.659368 8 C s 54 2.379014 2 C dxy
40 -2.238140 2 C px 43 -2.075889 2 C s
111 -1.858859 4 C dxx 44 1.792679 2 C px
Vector 280 Occ=0.000000D+00 E= 3.977628D+00
MO Center= -7.5D-01, 4.4D-02, 3.6D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -0.766653 8 C s 14 0.758410 1 C s
325 -0.739044 13 H pz 225 -0.700212 8 C s
328 0.694444 13 H pz 171 -0.686556 6 C dxz
335 0.670833 14 H pz 159 0.648450 6 C s
165 0.639735 6 C dxz 338 -0.625493 14 H pz
Vector 281 Occ=0.000000D+00 E= 3.985648D+00
MO Center= 1.2D-01, 1.2D-01, -4.1D-03, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.114413 2 C px 130 0.995681 5 C s
10 0.957063 1 C s 70 -0.833459 3 C py
325 0.820109 13 H pz 328 -0.728996 13 H pz
25 0.722576 1 C dxy 72 -0.700211 3 C s
11 0.681508 1 C px 83 0.679513 3 C dxy
Vector 282 Occ=0.000000D+00 E= 3.999355D+00
MO Center= -8.9D-01, 1.9D+00, -3.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.331772 6 C s 25 1.274780 1 C dxy
41 -1.052350 2 C py 126 -1.036066 5 C s
300 0.894559 11 H s 69 0.870084 3 C px
225 0.791728 8 C s 70 -0.783277 3 C py
40 0.743593 2 C px 57 -0.715053 2 C dyz
Vector 283 Occ=0.000000D+00 E= 4.035930D+00
MO Center= 1.5D-02, 7.4D-01, -2.8D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.280951 3 C s 39 -5.433103 2 C s
97 -5.029546 4 C s 72 -4.263731 3 C s
225 2.938439 8 C s 54 2.684336 2 C dxy
130 2.586205 5 C s 112 -2.255531 4 C dxy
320 -2.262974 13 H s 25 2.109864 1 C dxy
Vector 284 Occ=0.000000D+00 E= 4.078939D+00
MO Center= -3.3D-01, 5.2D-01, 8.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -8.977625 4 C s 68 8.547810 3 C s
10 8.169020 1 C s 155 -7.466857 6 C s
126 5.948411 5 C s 39 -5.611016 2 C s
300 4.291280 11 H s 6 -3.962605 1 C s
27 -3.787346 1 C dyy 25 3.104519 1 C dxy
Vector 285 Occ=0.000000D+00 E= 4.083395D+00
MO Center= -6.5D-01, 1.4D+00, 1.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.767680 6 C s 10 -7.753102 1 C s
126 -7.401264 5 C s 68 -5.025380 3 C s
97 4.976327 4 C s 330 4.862672 14 H s
169 -4.529100 6 C dxx 151 -3.828311 6 C s
156 3.602586 6 C px 300 -3.275211 11 H s
Vector 286 Occ=0.000000D+00 E= 4.096921D+00
MO Center= -1.6D-01, 3.5D-01, -1.1D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.414892 2 C s 97 -4.744921 4 C s
169 -4.078044 6 C dxx 56 -3.851895 2 C dyy
330 3.799074 14 H s 155 3.527896 6 C s
310 3.379953 12 H s 10 -3.212678 1 C s
320 -3.182792 13 H s 35 -3.143762 2 C s
Vector 287 Occ=0.000000D+00 E= 4.115897D+00
MO Center= -1.5D-02, 9.6D-01, 2.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.049787 1 C s 39 -8.743645 2 C s
126 5.555748 5 C s 155 -5.165656 6 C s
72 4.042866 3 C s 310 -3.404327 12 H s
35 3.315074 2 C s 14 -3.117687 1 C s
68 3.011693 3 C s 97 -2.959313 4 C s
Vector 288 Occ=0.000000D+00 E= 4.137992D+00
MO Center= -2.7D-01, 1.0D+00, 1.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.688343 5 C s 155 -4.672408 6 C s
122 -2.973324 5 C s 93 2.876955 4 C s
35 2.709505 2 C s 111 2.710918 4 C dxx
140 -2.560352 5 C dxx 172 2.523544 6 C dyy
320 -2.485419 13 H s 151 2.353707 6 C s
Vector 289 Occ=0.000000D+00 E= 4.168824D+00
MO Center= 6.5D-01, 6.5D-01, 1.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 4.275876 3 C dxx 10 3.249501 1 C s
98 2.914147 4 C px 39 -2.846116 2 C s
70 2.793825 3 C py 320 2.760557 13 H s
99 2.546238 4 C py 112 2.327440 4 C dxy
114 -2.112159 4 C dyy 222 2.056569 8 C px
Vector 290 Occ=0.000000D+00 E= 4.185086D+00
MO Center= 2.7D-02, 6.5D-01, 2.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.134535 2 C s 169 -3.827056 6 C dxx
126 -3.283430 5 C s 330 3.256172 14 H s
70 -3.060436 3 C py 320 2.983555 13 H s
143 2.917872 5 C dyy 114 -2.899126 4 C dyy
93 -2.758163 4 C s 98 -2.537545 4 C px
Vector 291 Occ=0.000000D+00 E= 4.208710D+00
MO Center= 1.6D+00, 1.6D+00, 5.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.163214 3 C s 130 -3.916542 5 C s
10 3.436191 1 C s 126 3.138483 5 C s
155 -2.708368 6 C s 6 -2.291424 1 C s
310 -2.140884 12 H s 102 -2.102654 4 C px
225 -2.018978 8 C s 83 -1.977155 3 C dxy
Vector 292 Occ=0.000000D+00 E= 4.272611D+00
MO Center= -1.6D+00, 7.3D-01, 2.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.192296 1 C s 6 -3.729717 1 C s
157 -3.680015 6 C py 24 -3.350212 1 C dxx
169 3.236643 6 C dxx 151 3.136973 6 C s
300 3.152084 11 H s 330 -3.143848 14 H s
112 -2.975284 4 C dxy 35 2.949605 2 C s
Vector 293 Occ=0.000000D+00 E= 4.310970D+00
MO Center= -4.2D-01, 1.7D+00, -5.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 6.280178 2 C px 11 5.803780 1 C px
10 5.035140 1 C s 70 -5.002407 3 C py
157 4.489477 6 C py 159 -3.350922 6 C s
39 -3.319553 2 C s 68 -3.216428 3 C s
225 2.897699 8 C s 126 2.825501 5 C s
Vector 294 Occ=0.000000D+00 E= 4.334325D+00
MO Center= -6.2D-01, 7.3D-01, -1.2D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.121294 2 C s 130 -6.135064 5 C s
10 -6.040065 1 C s 25 5.904406 1 C dxy
54 5.558294 2 C dxy 68 -5.201033 3 C s
310 -5.032353 12 H s 14 4.331722 1 C s
300 3.867268 11 H s 70 -3.254281 3 C py
Vector 295 Occ=0.000000D+00 E= 4.390012D+00
MO Center= -2.8D-01, -6.3D-02, -2.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 6.678423 3 C py 40 -5.353785 2 C px
127 5.204971 5 C px 98 5.081929 4 C px
157 -4.505003 6 C py 99 3.983549 4 C py
68 -3.867300 3 C s 11 -3.620952 1 C px
126 3.286398 5 C s 141 2.706855 5 C dxy
Vector 296 Occ=0.000000D+00 E= 4.478196D+00
MO Center= -2.7D-01, 2.1D-01, -1.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.590207 1 C s 85 4.598894 3 C dyy
112 -4.201589 4 C dxy 172 -4.189486 6 C dyy
35 -3.995576 2 C s 53 -3.990367 2 C dxx
141 -3.830042 5 C dxy 64 3.775766 3 C s
300 -3.691648 11 H s 24 3.665065 1 C dxx
Vector 297 Occ=0.000000D+00 E= 4.520627D+00
MO Center= -8.4D-02, 4.2D-01, -2.9D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.443016 3 C s 97 -7.521326 4 C s
39 -6.110957 2 C s 112 6.135761 4 C dxy
330 -5.947468 14 H s 72 -4.954816 3 C s
169 4.937799 6 C dxx 300 4.741098 11 H s
320 4.225320 13 H s 85 -4.169947 3 C dyy
Vector 298 Occ=0.000000D+00 E= 4.601672D+00
MO Center= -1.8D+00, -1.9D+00, 1.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 11.686962 7 Cl s 196 -8.472861 7 Cl s
155 6.648486 6 C s 179 6.321089 7 Cl s
126 -5.904949 5 C s 97 5.859152 4 C s
206 -4.478374 7 Cl dxx 209 -4.453790 7 Cl dyy
68 -4.409237 3 C s 211 -4.400327 7 Cl dzz
Vector 299 Occ=0.000000D+00 E= 4.671839D+00
MO Center= -9.4D-01, 1.2D+00, -3.5D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.038797 2 C s 320 2.484775 13 H s
72 -2.210271 3 C s 155 2.150281 6 C s
300 -2.103374 11 H s 10 1.891966 1 C s
97 -1.804764 4 C s 68 -1.791194 3 C s
112 1.664001 4 C dxy 126 -1.668510 5 C s
Vector 300 Occ=0.000000D+00 E= 4.805717D+00
MO Center= -5.9D-01, 3.6D-01, -1.3D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 3.019527 7 Cl s 72 2.923397 3 C s
310 -2.639845 12 H s 155 -2.559480 6 C s
68 2.522840 3 C s 330 2.529120 14 H s
169 -2.080992 6 C dxx 130 -2.024904 5 C s
112 1.935721 4 C dxy 56 1.861029 2 C dyy
Vector 301 Occ=0.000000D+00 E= 4.927393D+00
MO Center= -4.6D-01, 5.8D-01, -3.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.465893 4 C dxy 225 -2.382601 8 C s
97 -2.288771 4 C s 320 2.136861 13 H s
25 -2.016887 1 C dxy 155 -1.958792 6 C s
73 1.880387 3 C px 180 1.812738 7 Cl s
141 1.701737 5 C dxy 159 1.694994 6 C s
Vector 302 Occ=0.000000D+00 E= 5.020220D+00
MO Center= 2.7D+00, 1.6D+00, 4.9D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.777843 3 C s 14 -5.267013 1 C s
44 -3.743776 2 C px 130 -2.707412 5 C s
15 -2.154345 1 C px 159 -1.956031 6 C s
103 -1.938197 4 C py 102 -1.795263 4 C px
225 1.800520 8 C s 131 -1.626362 5 C px
Vector 303 Occ=0.000000D+00 E= 5.065070D+00
MO Center= 6.9D-01, -6.4D-02, -3.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.965335 5 C s 72 -2.272967 3 C s
102 2.162771 4 C px 10 -1.808555 1 C s
39 1.529428 2 C s 44 1.354062 2 C px
155 1.250444 6 C s 123 -1.231704 5 C px
151 -1.229532 6 C s 160 1.222096 6 C px
Vector 304 Occ=0.000000D+00 E= 5.083803D+00
MO Center= 2.7D-01, 6.1D-01, -2.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.319440 3 C s 130 -3.771825 5 C s
14 -2.348718 1 C s 45 1.758315 2 C py
102 -1.730607 4 C px 225 -1.696775 8 C s
131 -1.665467 5 C px 160 1.606265 6 C px
221 -1.491362 8 C s 151 -1.327538 6 C s
Vector 305 Occ=0.000000D+00 E= 5.092897D+00
MO Center= 8.8D-01, 2.8D-02, -1.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 -2.102152 3 C dxy 72 1.974506 3 C s
14 -1.548674 1 C s 35 -1.543838 2 C s
70 1.545242 3 C py 103 -1.538551 4 C py
66 1.468566 3 C py 95 1.435688 4 C py
37 1.313671 2 C py 141 -1.205352 5 C dxy
Vector 306 Occ=0.000000D+00 E= 5.166339D+00
MO Center= -1.2D+00, 1.5D+00, -5.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 4.530814 1 C dxy 169 3.868321 6 C dxx
54 3.843433 2 C dxy 300 3.604697 11 H s
27 -3.370613 1 C dyy 330 -3.002798 14 H s
6 -2.966039 1 C s 310 -2.857973 12 H s
56 2.824330 2 C dyy 97 2.679707 4 C s
Vector 307 Occ=0.000000D+00 E= 5.254761D+00
MO Center= 2.1D+00, 6.8D-02, -5.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.111893 5 C s 222 2.122301 8 C px
68 1.875390 3 C s 69 1.810652 3 C px
25 1.471895 1 C dxy 54 1.345273 2 C dxy
247 1.212981 9 O px 35 1.201840 2 C s
123 1.107486 5 C px 94 1.094291 4 C px
Vector 308 Occ=0.000000D+00 E= 5.280595D+00
MO Center= -1.1D-01, 4.9D-01, -1.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 3.752383 3 C dxy 66 -2.658579 3 C py
170 2.422649 6 C dxy 36 2.348081 2 C px
153 2.260651 6 C py 7 2.116344 1 C px
123 -2.117132 5 C px 56 1.889064 2 C dyy
94 -1.775770 4 C px 27 -1.571788 1 C dyy
Vector 309 Occ=0.000000D+00 E= 5.579103D+00
MO Center= 2.6D+00, 1.5D+00, 4.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.919483 3 C s 221 -1.788893 8 C s
276 1.718573 10 O px 217 1.384094 8 C s
130 -1.310790 5 C s 250 -1.275443 9 O s
238 1.200495 8 C dyy 272 -1.127791 10 O px
239 1.022282 8 C dyz 340 0.983028 15 H s
Vector 310 Occ=0.000000D+00 E= 5.994632D+00
MO Center= 2.6D+00, 1.2D+00, 2.4D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.537796 2 C s 218 -1.494425 8 C px
221 1.486355 8 C s 72 -1.458775 3 C s
68 -1.428033 3 C s 14 1.284005 1 C s
340 1.225845 15 H s 82 -1.187928 3 C dxx
112 -1.192858 4 C dxy 277 -1.127052 10 O py
Vector 311 Occ=0.000000D+00 E= 6.352271D+00
MO Center= 2.7D+00, 4.6D-01, -3.3D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.189122 4 C s 219 2.084055 8 C py
236 2.075997 8 C dxy 217 -1.812803 8 C s
220 1.618221 8 C pz 237 1.510971 8 C dxz
248 1.460837 9 O py 250 1.455263 9 O s
70 1.439998 3 C py 249 1.154497 9 O pz
Vector 312 Occ=0.000000D+00 E= 6.787399D+00
MO Center= 2.9D+00, 2.6D-01, -4.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.522106 3 C py 260 -1.243014 9 O dxz
39 -1.172975 2 C s 98 1.057644 4 C px
130 0.997353 5 C s 14 -0.876081 1 C s
127 0.730996 5 C px 266 0.646012 9 O dxz
259 0.616896 9 O dxy 40 -0.601783 2 C px
Vector 313 Occ=0.000000D+00 E= 6.853411D+00
MO Center= 2.8D+00, 1.3D+00, 2.9D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
289 -1.246258 10 O dxz 288 1.135860 10 O dxy
39 -0.793226 2 C s 294 -0.742690 10 O dxy
70 0.736297 3 C py 130 0.721859 5 C s
295 0.685985 10 O dxz 83 0.633292 3 C dxy
236 0.620352 8 C dxy 40 -0.441093 2 C px
Vector 314 Occ=0.000000D+00 E= 6.869667D+00
MO Center= 2.9D+00, -6.7D-02, -7.2D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.220902 3 C s 259 -1.107061 9 O dxy
14 -1.057645 1 C s 262 -0.997052 9 O dyz
236 -0.959749 8 C dxy 39 -0.877900 2 C s
250 -0.806597 9 O s 223 -0.788432 8 C py
265 0.788283 9 O dxy 127 -0.746574 5 C px
Vector 315 Occ=0.000000D+00 E= 6.971626D+00
MO Center= 2.8D+00, 1.2D+00, 2.2D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 1.020231 8 C s 159 -0.913392 6 C s
290 -0.867148 10 O dyy 292 0.797126 10 O dzz
43 0.715100 2 C s 70 -0.698756 3 C py
72 -0.629316 3 C s 97 -0.631063 4 C s
40 0.593044 2 C px 296 0.589982 10 O dyy
Vector 316 Occ=0.000000D+00 E= 7.095271D+00
MO Center= 2.9D+00, 2.1D-01, -5.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.188877 3 C px 260 -0.869751 9 O dxz
85 -0.829861 3 C dyy 261 -0.748027 9 O dyy
266 0.692577 9 O dxz 288 -0.686747 10 O dxy
263 0.677393 9 O dzz 259 0.657737 9 O dxy
72 0.651743 3 C s 240 -0.618055 8 C dzz
Vector 317 Occ=0.000000D+00 E= 7.158957D+00
MO Center= 2.8D+00, 1.0D+00, 4.6D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 2.171053 10 O s 236 1.943740 8 C dxy
83 1.378570 3 C dxy 280 -1.135381 10 O px
237 1.108466 8 C dxz 223 -0.913546 8 C py
287 -0.847864 10 O dxx 217 -0.837693 8 C s
340 -0.839845 15 H s 298 -0.731482 10 O dzz
Vector 318 Occ=0.000000D+00 E= 7.216136D+00
MO Center= 2.8D+00, 7.9D-01, -1.1D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 -3.540191 10 O s 250 3.289730 9 O s
223 1.794995 8 C py 224 1.478965 8 C pz
291 1.359623 10 O dyz 297 -1.163729 10 O dyz
254 1.089287 9 O s 280 1.086095 10 O px
236 1.058672 8 C dxy 262 -1.063611 9 O dyz
Vector 319 Occ=0.000000D+00 E= 7.300359D+00
MO Center= 2.9D+00, 5.5D-01, -2.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 3.339917 10 O s 250 3.091529 9 O s
72 -2.091425 3 C s 238 -1.906769 8 C dyy
69 1.778799 3 C px 340 -1.779640 15 H s
239 -1.721256 8 C dyz 283 -1.712463 10 O s
280 -1.646490 10 O px 251 -1.485435 9 O px
Vector 320 Occ=0.000000D+00 E= 7.393838D+00
MO Center= 2.8D+00, 9.9D-01, 3.2D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.498964 3 C s 250 -3.429485 9 O s
235 2.737036 8 C dxx 279 -2.582863 10 O s
39 -2.469757 2 C s 225 -2.368057 8 C s
217 2.251492 8 C s 97 -2.126625 4 C s
64 -1.840615 3 C s 221 -1.817105 8 C s
Vector 321 Occ=0.000000D+00 E= 7.476458D+00
MO Center= 2.8D+00, 1.4D+00, 3.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 1.822330 15 H s 279 -1.600819 10 O s
294 1.372203 10 O dxy 72 -1.364167 3 C s
222 -1.306064 8 C px 295 1.292222 10 O dxz
288 -1.255948 10 O dxy 289 -1.235850 10 O dxz
68 -1.194799 3 C s 235 1.123773 8 C dxx
Vector 322 Occ=0.000000D+00 E= 8.529180D+00
MO Center= -7.9D-01, 3.0D-01, -2.1D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.400473 5 C s 151 3.126727 6 C s
93 3.069573 4 C s 35 2.766238 2 C s
6 2.680607 1 C s 155 2.541283 6 C s
97 2.443946 4 C s 64 2.380976 3 C s
126 2.261223 5 C s 196 -2.098886 7 Cl s
Vector 323 Occ=0.000000D+00 E= 8.664001D+00
MO Center= -6.6D-01, 6.0D-01, -2.0D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -4.046052 5 C s 35 4.012055 2 C s
126 -3.251909 5 C s 6 3.178894 1 C s
39 2.961256 2 C s 10 2.462271 1 C s
93 -2.249726 4 C s 97 -1.895349 4 C s
52 -1.816834 2 C dzz 50 -1.806780 2 C dyy
Vector 324 Occ=0.000000D+00 E= 8.678701D+00
MO Center= -5.0D-01, 4.5D-01, -1.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.228266 3 C s 151 -3.562835 6 C s
68 3.359639 3 C s 93 3.123664 4 C s
155 -3.133283 6 C s 6 -2.720423 1 C s
10 -1.927094 1 C s 81 -1.928636 3 C dzz
76 -1.907008 3 C dxx 79 -1.896288 3 C dyy
Vector 325 Occ=0.000000D+00 E= 8.838865D+00
MO Center= 2.2D+00, 5.9D-01, -1.8D-01, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 7.941610 8 C s 217 5.774880 8 C s
72 -3.920603 3 C s 232 -3.077474 8 C dyy
234 -3.069942 8 C dzz 229 -3.047055 8 C dxx
238 -2.887964 8 C dyy 240 -2.781883 8 C dzz
235 -2.739292 8 C dxx 225 1.984593 8 C s
Vector 326 Occ=0.000000D+00 E= 8.908252D+00
MO Center= -6.9D-01, 4.3D-01, -1.0D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.082699 5 C s 39 -5.808908 2 C s
72 -5.547998 3 C s 126 -5.160969 5 C s
225 4.885363 8 C s 155 3.733115 6 C s
122 -3.276028 5 C s 35 -3.115330 2 C s
14 -3.034497 1 C s 97 2.888492 4 C s
Vector 327 Occ=0.000000D+00 E= 8.919350D+00
MO Center= -7.4D-01, 5.5D-01, -1.6D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.568625 3 C s 14 -6.466520 1 C s
10 5.428918 1 C s 155 -5.233939 6 C s
97 4.873241 4 C s 68 -4.469717 3 C s
6 2.966905 1 C s 151 -2.813763 6 C s
93 2.686695 4 C s 64 -2.578197 3 C s
Vector 328 Occ=0.000000D+00 E= 9.026443D+00
MO Center= -4.1D-01, 5.8D-01, -3.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.241434 3 C s 39 -6.771373 2 C s
97 -6.590467 4 C s 10 6.355344 1 C s
126 5.939629 5 C s 155 -5.610883 6 C s
35 -2.544188 2 C s 64 2.402130 3 C s
6 2.367688 1 C s 93 -2.357203 4 C s
Vector 329 Occ=0.000000D+00 E= 1.434508D+01
MO Center= -2.0D+00, -2.3D+00, 1.6D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 5.531788 7 Cl s 179 4.867194 7 Cl s
196 -3.772275 7 Cl s 177 -3.142980 7 Cl s
200 -2.657449 7 Cl dxx 203 -2.658541 7 Cl dyy
205 -2.659306 7 Cl dzz 206 -2.167381 7 Cl dxx
209 -2.153760 7 Cl dyy 211 -2.159364 7 Cl dzz
Vector 330 Occ=0.000000D+00 E= 1.762242D+01
MO Center= 2.9D+00, 1.1D+00, 1.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.533082 10 O s 279 4.655481 10 O s
246 4.342943 9 O s 250 3.371838 9 O s
287 -2.754627 10 O dxx 290 -2.751997 10 O dyy
292 -2.753669 10 O dzz 225 2.699174 8 C s
283 -2.303124 10 O s 296 -2.225275 10 O dyy
Vector 331 Occ=0.000000D+00 E= 1.784071D+01
MO Center= 2.9D+00, 4.1D-01, -3.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.300349 9 O s 250 6.144721 9 O s
275 -4.187926 10 O s 279 -4.116039 10 O s
258 -2.766483 9 O dxx 261 -2.762230 9 O dyy
263 -2.765202 9 O dzz 264 -2.330772 9 O dxx
269 -2.331766 9 O dzz 267 -2.319067 9 O dyy
Vector 332 Occ=0.000000D+00 E= 2.586238D+01
MO Center= -2.0D+00, -2.3D+00, 1.6D-01, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 3.439892 7 Cl pz 183 3.408459 7 Cl pz
189 -2.431464 7 Cl pz 192 1.288966 7 Cl pz
195 -0.614757 7 Cl pz 199 0.286799 7 Cl pz
72 -0.198708 3 C s 225 0.198873 8 C s
184 0.181805 7 Cl px 181 0.180150 7 Cl px
Vector 333 Occ=0.000000D+00 E= 2.621371D+01
MO Center= -2.0D+00, -2.3D+00, 1.6D-01, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.133881 7 Cl px 181 3.115449 7 Cl px
187 -2.278918 7 Cl px 14 1.911780 1 C s
127 -1.855180 5 C px 97 1.633400 4 C s
72 -1.529616 3 C s 185 -1.506602 7 Cl py
182 -1.497740 7 Cl py 155 -1.400167 6 C s
Vector 334 Occ=0.000000D+00 E= 2.765407D+01
MO Center= -2.0D+00, -2.3D+00, 1.5D-01, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.796433 4 C s 155 4.633636 6 C s
126 -4.068363 5 C s 68 -3.713271 3 C s
10 -3.614400 1 C s 182 -3.261602 7 Cl py
185 -3.237858 7 Cl py 128 -2.733661 5 C py
188 2.653318 7 Cl py 39 2.555471 2 C s
Vector 335 Occ=0.000000D+00 E= 3.448991D+01
MO Center= -7.0D-01, 5.1D-01, -1.5D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.918606 1 C s 97 2.813198 4 C s
93 2.769941 4 C s 35 2.730843 2 C s
126 2.707113 5 C s 151 2.711012 6 C s
6 2.637798 1 C s 196 -2.546513 7 Cl s
122 2.348493 5 C s 155 2.239099 6 C s
Vector 336 Occ=0.000000D+00 E= 3.565134D+01
MO Center= -8.7D-02, 3.8D-01, -4.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 6.928593 8 C s 155 -6.282022 6 C s
151 -4.064672 6 C s 97 3.391326 4 C s
217 3.359164 8 C s 72 3.271627 3 C s
147 3.216201 6 C s 213 -2.939358 8 C s
68 -2.859676 3 C s 169 2.586463 6 C dxx
Vector 337 Occ=0.000000D+00 E= 3.582345D+01
MO Center= 1.1D-01, 5.9D-01, -5.3D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.369876 2 C s 93 -4.101303 4 C s
35 3.999647 2 C s 97 -3.862539 4 C s
130 -3.843364 5 C s 14 3.393119 1 C s
31 -3.158114 2 C s 89 3.017481 4 C s
225 -2.445169 8 C s 53 -2.393123 2 C dxx
Vector 338 Occ=0.000000D+00 E= 3.591307D+01
MO Center= -1.0D+00, 1.1D+00, -2.5D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.598409 1 C s 14 -7.346346 1 C s
72 4.570348 3 C s 6 4.514088 1 C s
130 3.810704 5 C s 126 -3.759140 5 C s
2 -3.684408 1 C s 68 -3.320463 3 C s
97 3.268565 4 C s 27 -2.876417 1 C dyy
Vector 339 Occ=0.000000D+00 E= 3.604110D+01
MO Center= 4.2D-01, 6.3D-01, -7.0D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 5.799684 8 C s 72 -4.056390 3 C s
155 3.779245 6 C s 217 3.310242 8 C s
35 -3.274317 2 C s 213 -2.813075 8 C s
151 2.510471 6 C s 39 -2.388037 2 C s
31 2.212047 2 C s 238 -2.216297 8 C dyy
Vector 340 Occ=0.000000D+00 E= 3.613881D+01
MO Center= -7.9D-02, 5.8D-03, -1.7D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.295322 3 C s 130 -6.328433 5 C s
126 6.135152 5 C s 225 -5.669786 8 C s
68 -5.450343 3 C s 64 -4.192108 3 C s
122 3.980216 5 C s 155 -3.316251 6 C s
60 3.093546 3 C s 118 -3.042098 5 C s
Vector 341 Occ=0.000000D+00 E= 3.647626D+01
MO Center= -3.3D-01, 3.4D-01, -2.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -5.643919 4 C s 68 5.476687 3 C s
126 4.724477 5 C s 39 -3.927987 2 C s
155 -3.641984 6 C s 10 3.485907 1 C s
93 -3.161750 4 C s 64 3.059680 3 C s
151 -3.037923 6 C s 6 2.888434 1 C s
Vector 342 Occ=0.000000D+00 E= 6.692464D+01
MO Center= 2.9D+00, 8.9D-01, -3.5D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.116829 10 O s 250 4.060544 9 O s
279 4.009085 10 O s 246 3.492576 9 O s
271 -3.270201 10 O s 225 3.001809 8 C s
242 -2.829040 9 O s 283 -2.242057 10 O s
72 -2.118757 3 C s 270 2.048853 10 O s
Vector 343 Occ=0.000000D+00 E= 6.754115D+01
MO Center= 2.9D+00, 6.3D-01, -2.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 5.788714 9 O s 279 -4.788313 10 O s
246 3.906224 9 O s 275 -3.420010 10 O s
242 -3.307532 9 O s 271 2.866942 10 O s
283 2.215577 10 O s 241 2.056638 9 O s
264 -1.967199 9 O dxx 269 -1.969586 9 O dzz
Vector 344 Occ=0.000000D+00 E= 2.211150D+02
MO Center= -2.0D+00, -2.3D+00, 1.6D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 1.979245 7 Cl s 177 -1.767234 7 Cl s
175 -1.555324 7 Cl s 180 1.238542 7 Cl s
179 1.087435 7 Cl s 196 -0.864747 7 Cl s
178 0.772491 7 Cl s 200 -0.627783 7 Cl dxx
203 -0.627935 7 Cl dyy 205 -0.628161 7 Cl dzz
center of mass
--------------
x = -0.00522630 y = -0.10662890 z = -0.00758058
moments of inertia (a.u.)
------------------
1300.472053931784 -805.219958521571 98.101042931902
-805.219958521571 2134.704864242643 -0.303009818056
98.101042931902 -0.303009818056 3316.904192349992
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 -1.342445 -0.538512 -0.538512 -0.265421
1 0 1 0 1.145335 0.811819 0.811819 -0.478302
1 0 0 1 0.631554 0.258243 0.258243 0.115068
2 2 0 0 -56.171252 -560.714416 -560.714416 1065.257579
2 1 1 0 -1.543913 -196.721341 -196.721341 391.898770
2 1 0 1 3.246006 24.059493 24.059493 -44.872981
2 0 2 0 -43.400570 -346.086919 -346.086919 648.773268
2 0 1 1 0.791561 -1.528106 -1.528106 3.847774
2 0 0 2 -49.057149 -40.355183 -40.355183 31.653217
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 15
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 348
number of shells: 144
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
Cl 1.00 88 17.0 590
O 0.60 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 754
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=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.711465 3.075631 -0.062951 0.000602 -0.000456 0.000119
2 C -0.094910 3.280924 -0.166075 -0.000140 0.000619 -0.000980
3 C 1.392024 1.102538 -0.133373 -0.000753 0.000565 -0.000279
4 C 0.259088 -1.274387 -0.018421 0.000242 -0.000308 0.000783
5 C -2.349408 -1.432924 0.113326 0.000895 0.001416 -0.000095
6 C -3.857187 0.718706 0.093643 -0.000441 0.000272 0.000118
7 Cl -3.786909 -4.421690 0.295452 -0.000438 -0.001143 -0.000036
8 C 4.220043 1.213281 -0.291661 0.003003 -0.004535 -0.001354
9 O 5.469636 -0.258955 -1.465392 -0.002961 0.003309 0.000899
10 O 5.334055 3.148889 0.986725 0.000338 0.000886 0.000509
11 H -3.871084 4.756918 -0.114307 -0.000089 0.000137 0.000101
12 H 0.773999 5.123323 -0.340488 0.000307 -0.000051 -0.000202
13 H 1.416037 -2.954366 -0.039999 0.000100 -0.000198 0.000113
14 H -5.887588 0.541346 0.185170 -0.000035 -0.000172 -0.000020
15 H 4.102022 4.001123 2.024418 -0.000631 -0.000343 0.000323
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 62.33 |
----------------------------------------
| WALL | 0.03 | 62.42 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -880.58093611 -1.3D-04 0.00426 0.00060 0.01723 0.06257 1501.6
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 1.38995 -0.00020
2 Stretch 1 6 1.38926 0.00012
3 Stretch 1 11 1.08114 0.00016
4 Stretch 2 3 1.39581 -0.00001
5 Stretch 2 12 1.08189 0.00010
6 Stretch 3 4 1.39471 -0.00010
7 Stretch 3 8 1.50001 -0.00030
8 Stretch 4 5 1.38466 -0.00028
9 Stretch 4 13 1.07949 0.00022
10 Stretch 5 6 1.39037 0.00020
11 Stretch 5 7 1.75766 0.00122
12 Stretch 6 14 1.07962 0.00005
13 Stretch 8 9 1.19582 -0.00426
14 Stretch 8 10 1.36173 0.00070
15 Stretch 10 15 0.96435 0.00045
16 Bend 1 2 3 119.77068 -0.00018
17 Bend 1 2 12 119.81221 0.00026
18 Bend 1 6 5 119.02565 -0.00013
19 Bend 1 6 14 121.00018 0.00016
20 Bend 2 1 6 120.48084 0.00003
21 Bend 2 1 11 120.00722 -0.00001
22 Bend 2 3 4 120.20037 0.00038
23 Bend 2 3 8 121.96884 -0.00026
24 Bend 3 2 12 120.37872 -0.00007
25 Bend 3 4 5 119.03579 -0.00018
26 Bend 3 4 13 119.89797 0.00011
27 Bend 3 8 9 123.72703 -0.00000
28 Bend 3 8 10 115.69310 -0.00072
29 Bend 4 3 8 117.80888 -0.00012
30 Bend 4 5 6 121.47236 0.00010
31 Bend 4 5 7 119.25665 -0.00014
32 Bend 5 4 13 121.06586 0.00007
33 Bend 5 6 14 119.97257 -0.00002
34 Bend 6 1 11 119.51116 -0.00002
35 Bend 6 5 7 119.27039 0.00004
36 Bend 8 10 15 109.99692 -0.00054
37 Bend 9 8 10 120.57675 0.00073
38 Torsion 1 2 3 4 0.52058 0.00006
39 Torsion 1 2 3 8 178.78056 0.00010
40 Torsion 1 6 5 4 0.02519 0.00004
41 Torsion 1 6 5 7 -179.69008 0.00004
42 Torsion 2 1 6 5 -0.80839 0.00001
43 Torsion 2 1 6 14 179.65282 0.00004
44 Torsion 2 3 4 5 -1.28132 -0.00001
45 Torsion 2 3 4 13 178.49467 0.00001
46 Torsion 2 3 8 9 -141.13448 0.00068
47 Torsion 2 3 8 10 38.22460 0.00034
48 Torsion 3 2 1 6 0.53729 -0.00006
49 Torsion 3 2 1 11 -179.14132 -0.00005
50 Torsion 3 4 5 6 1.01420 -0.00005
51 Torsion 3 4 5 7 -179.27049 -0.00004
52 Torsion 3 8 10 15 9.04175 0.00031
53 Torsion 4 3 2 12 -177.22177 0.00004
54 Torsion 4 3 8 9 37.16532 0.00072
55 Torsion 4 3 8 10 -143.47560 0.00038
56 Torsion 4 5 6 14 179.56883 0.00002
57 Torsion 5 4 3 8 -179.61248 -0.00004
58 Torsion 5 6 1 11 178.87181 -0.00000
59 Torsion 6 1 2 12 178.29255 -0.00004
60 Torsion 6 5 4 13 -178.75908 -0.00006
61 Torsion 7 5 4 13 0.95623 -0.00006
62 Torsion 7 5 6 14 -0.14644 0.00001
63 Torsion 8 3 2 12 1.03820 0.00007
64 Torsion 8 3 4 13 0.16351 -0.00002
65 Torsion 9 8 10 15 -171.57739 -0.00002
66 Torsion 11 1 2 12 -1.38606 -0.00003
67 Torsion 11 1 6 14 -0.66698 0.00002
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=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
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 : 15
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 348
number of shells: 144
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
Cl 1.00 88 17.0 590
O 0.60 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 754
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 : 8.45689E-07
Largest S eigenvalue : 7.78220E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
8.46D-07 2.16D-06 5.17D-06 7.78D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 1505.2
Time prior to 1st pass: 1505.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250070
Stack Space remaining (MW): 62.26 62256996
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -880.5806959305 -1.43D+03 2.55D-04 1.85D-03 1529.5
d= 0,ls=0.0,diis 2 -880.5810281524 -3.32D-04 4.18D-05 3.55D-05 1553.6
d= 0,ls=0.0,diis 3 -880.5810284385 -2.86D-07 2.33D-05 5.27D-05 1577.1
d= 0,ls=0.0,diis 4 -880.5810332636 -4.83D-06 7.14D-06 7.50D-06 1600.7
d= 0,ls=0.0,diis 5 -880.5810339957 -7.32D-07 2.92D-06 5.02D-07 1624.6
Total DFT energy = -880.581033995727
One electron energy = -2295.831092011757
Coulomb energy = 951.264940492439
Exchange-Corr. energy = -85.321698715778
Nuclear repulsion energy = 549.306816239369
Numeric. integr. density = 80.000015559093
Total iterative time = 119.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.015707D+02
MO Center= -2.0D+00, -2.3D+00, 1.5D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.653933 7 Cl s 175 0.411634 7 Cl s
Vector 2 Occ=2.000000D+00 E=-1.919229D+01
MO Center= 2.8D+00, 1.7D+00, 5.1D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.552678 10 O s 271 0.463355 10 O s
279 0.034144 10 O s
Vector 3 Occ=2.000000D+00 E=-1.913117D+01
MO Center= 2.9D+00, -1.5D-01, -7.6D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.552658 9 O s 242 0.463378 9 O s
250 0.038892 9 O s
Vector 4 Occ=2.000000D+00 E=-1.032659D+01
MO Center= 2.2D+00, 6.4D-01, -1.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.565289 8 C s 213 0.453030 8 C s
221 0.065460 8 C s 217 0.032265 8 C s
72 -0.025952 3 C s
Vector 5 Occ=2.000000D+00 E=-1.026655D+01
MO Center= -1.2D+00, -7.6D-01, 5.7D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565247 5 C s 118 0.452811 5 C s
126 0.050285 5 C s 130 -0.042516 5 C s
122 0.036204 5 C s 72 0.030519 3 C s
Vector 6 Occ=2.000000D+00 E=-1.022814D+01
MO Center= 7.4D-01, 5.8D-01, -6.6D-02, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564781 3 C s 60 0.452273 3 C s
68 0.051919 3 C s 72 -0.049724 3 C s
64 0.035938 3 C s 14 0.026205 1 C s
Vector 7 Occ=2.000000D+00 E=-1.021875D+01
MO Center= -8.6D-02, 1.7D+00, -7.8D-02, r^2= 8.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.557616 2 C s 31 0.446682 2 C s
1 0.088730 1 C s 2 0.071169 1 C s
39 0.045209 2 C s 35 0.039101 2 C s
130 -0.030131 5 C s
Vector 8 Occ=2.000000D+00 E=-1.021757D+01
MO Center= -2.0D+00, 5.4D-01, 3.7D-02, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.527300 6 C s 147 0.422470 6 C s
1 0.197426 1 C s 2 0.158252 1 C s
155 0.051003 6 C s 30 -0.047919 2 C s
31 -0.038255 2 C s 151 0.033723 6 C s
72 -0.032184 3 C s
Vector 9 Occ=2.000000D+00 E=-1.021669D+01
MO Center= -1.5D+00, 1.5D+00, -2.1D-02, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.521226 1 C s 2 0.417566 1 C s
146 -0.202532 6 C s 147 -0.162202 6 C s
30 -0.076860 2 C s 31 -0.061529 2 C s
10 0.048514 1 C s 14 -0.037178 1 C s
72 0.036825 3 C s 6 0.034022 1 C s
Vector 10 Occ=2.000000D+00 E=-1.021653D+01
MO Center= 1.3D-01, -6.7D-01, -1.1D-02, r^2= 5.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564177 4 C s 89 0.451950 4 C s
97 0.045201 4 C s 93 0.038079 4 C s
14 -0.032928 1 C s 1 0.029717 1 C s
Vector 11 Occ=2.000000D+00 E=-9.484940D+00
MO Center= -2.0D+00, -2.3D+00, 1.5D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.612125 7 Cl s 177 0.500746 7 Cl s
176 -0.327279 7 Cl s 175 -0.121773 7 Cl s
Vector 12 Occ=2.000000D+00 E=-7.249418D+00
MO Center= -2.0D+00, -2.3D+00, 1.5D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 1.108991 7 Cl py 181 0.536275 7 Cl px
185 0.299904 7 Cl py 184 0.145025 7 Cl px
183 -0.063763 7 Cl pz 188 0.047497 7 Cl py
Vector 13 Occ=2.000000D+00 E=-7.239768D+00
MO Center= -2.0D+00, -2.3D+00, 1.5D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.231812 7 Cl pz 186 0.332982 7 Cl pz
181 0.059244 7 Cl px 189 0.052057 7 Cl pz
182 0.042176 7 Cl py
Vector 14 Occ=2.000000D+00 E=-7.239359D+00
MO Center= -2.0D+00, -2.3D+00, 1.5D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 1.109687 7 Cl px 182 -0.538620 7 Cl py
184 0.299975 7 Cl px 185 -0.145602 7 Cl py
187 0.046808 7 Cl px 183 -0.034929 7 Cl pz
Vector 15 Occ=2.000000D+00 E=-1.122690D+00
MO Center= 2.6D+00, 1.1D+00, 1.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 0.411466 10 O s 246 0.257049 9 O s
279 0.254739 10 O s 217 0.221222 8 C s
250 0.145108 9 O s 271 -0.138136 10 O s
221 0.099708 8 C s 213 -0.097108 8 C s
270 -0.089618 10 O s 242 -0.087385 9 O s
Vector 16 Occ=2.000000D+00 E=-1.043877D+00
MO Center= 2.7D+00, 6.1D-01, -2.0D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 0.408887 9 O s 275 -0.323692 10 O s
250 0.280162 9 O s 279 -0.200685 10 O s
242 -0.140257 9 O s 271 0.108290 10 O s
219 -0.105300 8 C py 217 0.100503 8 C s
241 -0.091089 9 O s 215 -0.088304 8 C py
Vector 17 Occ=2.000000D+00 E=-9.196328D-01
MO Center= -1.0D+00, -4.3D-01, 3.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.318206 7 Cl s 122 0.267747 5 C s
93 0.197623 4 C s 151 0.190196 6 C s
178 -0.180611 7 Cl s 35 0.146324 2 C s
64 0.144296 3 C s 6 0.138127 1 C s
180 0.121075 7 Cl s 126 0.101636 5 C s
Vector 18 Occ=2.000000D+00 E=-8.662336D-01
MO Center= -1.0D+00, -5.6D-01, 4.5D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.481954 7 Cl s 178 -0.271685 7 Cl s
35 -0.204029 2 C s 64 -0.204368 3 C s
180 0.198789 7 Cl s 6 -0.164113 1 C s
177 -0.150566 7 Cl s 196 0.139016 7 Cl s
43 -0.085871 2 C s 122 0.084657 5 C s
Vector 19 Occ=2.000000D+00 E=-7.992314D-01
MO Center= -5.7D-01, 5.4D-01, -1.7D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.265046 6 C s 6 0.254087 1 C s
64 -0.254673 3 C s 93 -0.211008 4 C s
155 0.102257 6 C s 147 -0.099112 6 C s
60 0.094846 3 C s 2 -0.093104 1 C s
68 -0.090603 3 C s 217 -0.090892 8 C s
Vector 20 Occ=2.000000D+00 E=-7.679779D-01
MO Center= -7.5D-01, 3.8D-03, 1.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.342348 7 Cl s 35 0.270593 2 C s
122 -0.230813 5 C s 93 -0.211658 4 C s
178 -0.190547 7 Cl s 180 0.155909 7 Cl s
151 -0.121254 6 C s 6 0.115714 1 C s
196 0.110031 7 Cl s 97 -0.106711 4 C s
Vector 21 Occ=2.000000D+00 E=-6.790244D-01
MO Center= 2.6D-01, 5.9D-01, 3.5D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.247274 8 C s 151 0.229314 6 C s
93 -0.171116 4 C s 64 0.152508 3 C s
246 -0.125164 9 O s 35 -0.122577 2 C s
250 -0.114673 9 O s 123 -0.110790 5 C px
65 0.106787 3 C px 275 -0.098443 10 O s
Vector 22 Occ=2.000000D+00 E=-6.407522D-01
MO Center= -6.0D-01, 6.1D-01, -3.6D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.240840 1 C s 122 -0.203949 5 C s
35 -0.188631 2 C s 93 0.168399 4 C s
153 0.140340 6 C py 179 0.131988 7 Cl s
66 -0.123714 3 C py 300 0.105622 11 H s
10 0.101002 1 C s 149 0.099623 6 C py
Vector 23 Occ=2.000000D+00 E=-6.313143D-01
MO Center= 1.9D+00, 1.1D+00, 3.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.217336 10 O py 278 0.185582 10 O pz
340 0.151205 15 H s 273 0.148149 10 O py
217 -0.147288 8 C s 281 0.140903 10 O py
339 0.127889 15 H s 274 0.126830 10 O pz
122 -0.122233 5 C s 282 0.118782 10 O pz
Vector 24 Occ=2.000000D+00 E=-5.739455D-01
MO Center= 2.7D-02, 5.1D-01, -3.0D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.159129 3 C px 179 -0.152079 7 Cl s
37 0.141832 2 C py 122 0.137631 5 C s
95 -0.126304 4 C py 217 0.125787 8 C s
310 0.117636 12 H s 64 -0.111549 3 C s
180 -0.111691 7 Cl s 61 0.110005 3 C px
Vector 25 Occ=2.000000D+00 E=-5.276725D-01
MO Center= -4.8D-01, 4.7D-01, 4.5D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.175083 6 C px 330 -0.149392 14 H s
217 0.137955 8 C s 6 0.125443 1 C s
122 0.124320 5 C s 148 0.124843 6 C px
329 -0.122330 14 H s 93 -0.112139 4 C s
151 -0.110475 6 C s 94 -0.104172 4 C px
Vector 26 Occ=2.000000D+00 E=-5.118016D-01
MO Center= -3.2D-01, 4.8D-01, -3.2D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.169834 6 C py 66 0.164215 3 C py
123 0.161071 5 C px 36 0.150751 2 C px
7 -0.144518 1 C px 94 -0.138773 4 C px
149 0.117665 6 C py 62 0.116005 3 C py
119 0.113847 5 C px 32 0.105904 2 C px
Vector 27 Occ=2.000000D+00 E=-4.780097D-01
MO Center= -7.7D-01, 3.5D-01, 1.2D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.185739 7 Cl py 8 0.159041 1 C py
64 0.151431 3 C s 182 -0.130016 7 Cl py
300 0.124256 11 H s 95 0.120976 4 C py
151 -0.121160 6 C s 299 0.115952 11 H s
4 0.111812 1 C py 180 -0.103951 7 Cl s
Vector 28 Occ=2.000000D+00 E=-4.737634D-01
MO Center= 2.4D+00, 4.9D-01, -2.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.212906 8 C pz 250 0.190554 9 O s
248 -0.187804 9 O py 246 0.170599 9 O s
247 0.150152 9 O px 277 -0.150046 10 O py
216 0.145690 8 C pz 14 -0.140306 1 C s
252 -0.137031 9 O py 244 -0.132334 9 O py
Vector 29 Occ=2.000000D+00 E=-4.620453D-01
MO Center= -2.9D-01, 1.1D-02, -5.0D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.191398 7 Cl py 124 -0.157465 5 C py
37 -0.141308 2 C py 182 -0.130617 7 Cl py
190 0.125677 7 Cl px 180 -0.119534 7 Cl s
95 -0.118149 4 C py 300 -0.105954 11 H s
120 -0.103979 5 C py 8 -0.103432 1 C py
Vector 30 Occ=2.000000D+00 E=-4.589964D-01
MO Center= 1.7D+00, 3.0D-01, -2.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -0.203690 9 O pz 14 0.201708 1 C s
250 0.173453 9 O s 219 0.161105 8 C py
278 -0.150830 10 O pz 253 -0.149191 9 O pz
245 -0.142537 9 O pz 246 0.134015 9 O s
225 -0.126727 8 C s 282 -0.123913 10 O pz
Vector 31 Occ=2.000000D+00 E=-4.238980D-01
MO Center= 3.6D-01, 6.4D-01, 8.6D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 0.188860 10 O px 280 0.148945 10 O px
130 0.146018 5 C s 272 0.131115 10 O px
279 0.119210 10 O s 192 -0.118015 7 Cl pz
225 0.117747 8 C s 125 -0.116563 5 C pz
248 -0.116136 9 O py 152 0.111670 6 C px
Vector 32 Occ=2.000000D+00 E=-4.208389D-01
MO Center= -4.6D-01, 3.1D-01, 1.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.161791 7 Cl pz 125 0.160499 5 C pz
276 0.159832 10 O px 72 -0.138721 3 C s
280 0.122717 10 O px 152 0.119978 6 C px
279 0.111436 10 O s 272 0.110747 10 O px
154 0.109826 6 C pz 96 0.107766 4 C pz
Vector 33 Occ=2.000000D+00 E=-3.980897D-01
MO Center= 4.8D-01, 4.4D-01, 2.5D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 0.173082 10 O px 218 -0.150532 8 C px
248 -0.139339 9 O py 280 0.137105 10 O px
94 -0.133302 4 C px 123 0.131813 5 C px
279 0.128362 10 O s 7 0.120655 1 C px
152 -0.120489 6 C px 272 0.121010 10 O px
Vector 34 Occ=2.000000D+00 E=-3.927331D-01
MO Center= -4.9D-01, 3.1D-01, 2.1D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.177490 3 C py 191 -0.177498 7 Cl py
95 -0.162439 4 C py 37 -0.143752 2 C py
153 -0.144178 6 C py 8 0.141680 1 C py
62 0.125011 3 C py 124 0.122701 5 C py
182 0.122608 7 Cl py 190 -0.119671 7 Cl px
Vector 35 Occ=2.000000D+00 E=-3.594625D-01
MO Center= -9.3D-01, -6.1D-01, 8.5D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.402163 7 Cl pz 183 -0.249034 7 Cl pz
195 0.244782 7 Cl pz 72 0.219182 3 C s
189 0.186687 7 Cl pz 38 -0.156893 2 C pz
67 -0.126217 3 C pz 9 -0.119083 1 C pz
42 -0.118591 2 C pz 14 -0.111624 1 C s
Vector 36 Occ=2.000000D+00 E=-3.421733D-01
MO Center= 2.5D+00, 7.5D-01, -7.7D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.840948 3 C s 14 -0.491928 1 C s
130 -0.366418 5 C s 44 -0.344759 2 C px
278 0.240874 10 O pz 249 -0.234830 9 O pz
282 0.221085 10 O pz 102 -0.205967 4 C px
253 -0.194878 9 O pz 15 -0.192170 1 C px
Vector 37 Occ=2.000000D+00 E=-3.330279D-01
MO Center= -1.9D+00, -2.1D+00, 1.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.486518 7 Cl px 193 0.327654 7 Cl px
181 -0.304507 7 Cl px 191 -0.241322 7 Cl py
187 0.231972 7 Cl px 14 -0.208768 1 C s
194 -0.162229 7 Cl py 72 0.153025 3 C s
182 0.151289 7 Cl py 97 -0.115115 4 C s
Vector 38 Occ=2.000000D+00 E=-3.063512D-01
MO Center= 1.3D+00, 3.2D-01, -2.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.244653 9 O px 251 0.221159 9 O px
243 0.169275 9 O px 248 0.164049 9 O py
252 0.141362 9 O py 9 -0.130193 1 C pz
154 -0.127387 6 C pz 244 0.114217 9 O py
67 0.113492 3 C pz 96 0.111576 4 C pz
Vector 39 Occ=2.000000D+00 E=-2.885039D-01
MO Center= 7.5D-01, 2.8D-01, -2.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.234366 9 O px 251 0.213497 9 O px
67 -0.167118 3 C pz 96 -0.163045 4 C pz
243 0.162260 9 O px 72 -0.161397 3 C s
154 0.153474 6 C pz 9 0.150413 1 C pz
100 -0.130320 4 C pz 13 0.127456 1 C pz
Vector 40 Occ=2.000000D+00 E=-2.774174D-01
MO Center= -9.9D-01, -3.3D-01, 3.7D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.321368 7 Cl pz 195 0.233141 7 Cl pz
125 -0.200504 5 C pz 38 0.199417 2 C pz
183 -0.195867 7 Cl pz 42 0.178054 2 C pz
129 -0.166911 5 C pz 189 0.150614 7 Cl pz
96 -0.135492 4 C pz 34 0.132016 2 C pz
Vector 41 Occ=0.000000D+00 E=-7.339923D-02
MO Center= 1.7D-01, 4.8D-01, -6.8D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.366275 3 C pz 162 0.322477 6 C pz
158 0.286297 6 C pz 71 0.263328 3 C pz
72 0.230568 3 C s 154 0.205711 6 C pz
46 -0.203264 2 C pz 67 0.199961 3 C pz
130 -0.189575 5 C s 224 0.182310 8 C pz
Vector 42 Occ=0.000000D+00 E=-5.231765D-02
MO Center= -5.9D-01, 5.0D-01, 5.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -0.426650 2 C pz 17 0.411312 1 C pz
133 -0.395987 5 C pz 104 0.342723 4 C pz
13 0.315774 1 C pz 129 -0.313902 5 C pz
42 -0.293874 2 C pz 100 0.294056 4 C pz
125 -0.222908 5 C pz 341 -0.223601 15 H s
Vector 43 Occ=0.000000D+00 E=-2.562362D-02
MO Center= 8.4D-03, 2.4D+00, 6.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 1.631531 8 C s 302 -1.605470 11 H s
132 1.264915 5 C py 15 -1.205566 1 C px
73 -1.193693 3 C px 43 1.178730 2 C s
312 -1.145835 12 H s 130 0.946740 5 C s
196 0.835567 7 Cl s 342 -0.786234 15 H s
Vector 44 Occ=0.000000D+00 E=-7.177882D-03
MO Center= -1.2D+00, 6.5D-01, 5.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 2.705558 7 Cl s 130 -2.322729 5 C s
332 1.597619 14 H s 302 1.445300 11 H s
132 1.406738 5 C py 72 1.266524 3 C s
45 1.038225 2 C py 14 -1.031425 1 C s
160 0.948019 6 C px 312 -0.943287 12 H s
Vector 45 Occ=0.000000D+00 E=-1.124335D-03
MO Center= -2.0D+00, -7.2D-01, 6.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.805632 7 Cl s 132 3.984004 5 C py
72 -2.858284 3 C s 332 -2.124456 14 H s
160 -2.095716 6 C px 131 1.980680 5 C px
225 1.787394 8 C s 16 1.598284 1 C py
302 -1.562204 11 H s 198 1.371283 7 Cl py
Vector 46 Occ=0.000000D+00 E= 6.822329D-03
MO Center= -5.9D-01, 3.8D-01, 2.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.096839 5 C s 72 -3.438766 3 C s
14 -3.173370 1 C s 322 -2.716780 13 H s
225 2.661159 8 C s 132 2.621347 5 C py
196 2.266317 7 Cl s 312 2.259962 12 H s
332 -2.235545 14 H s 160 -2.147105 6 C px
Vector 47 Occ=0.000000D+00 E= 1.410343D-02
MO Center= 5.9D-01, 3.2D-01, -1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.299265 5 C s 14 -2.935333 1 C s
322 -1.530323 13 H s 103 -1.197141 4 C py
302 1.079005 11 H s 74 1.026208 3 C py
161 1.030275 6 C py 196 -1.011202 7 Cl s
312 0.921030 12 H s 45 -0.793684 2 C py
Vector 48 Occ=0.000000D+00 E= 2.212757D-02
MO Center= -5.4D-02, 5.7D-01, -1.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.608180 1 C s 72 -5.166872 3 C s
322 3.477581 13 H s 312 3.377489 12 H s
332 -3.043052 14 H s 103 3.024169 4 C py
132 -2.904175 5 C py 160 -2.628576 6 C px
45 -2.581627 2 C py 196 -2.520676 7 Cl s
Vector 49 Occ=0.000000D+00 E= 3.215434D-02
MO Center= -1.4D+00, 1.4D+00, 1.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 5.669981 11 H s 332 -4.194153 14 H s
312 -4.163569 12 H s 16 -3.882736 1 C py
14 3.863354 1 C s 15 3.377337 1 C px
103 3.174475 4 C py 160 -3.045523 6 C px
322 3.049273 13 H s 72 -2.769096 3 C s
Vector 50 Occ=0.000000D+00 E= 4.268860D-02
MO Center= -5.4D-01, -9.3D-02, -7.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.641778 5 C py 130 -3.558578 5 C s
72 3.409038 3 C s 196 3.119791 7 Cl s
14 -3.035131 1 C s 15 -2.714428 1 C px
159 -2.349506 6 C s 73 -2.121158 3 C px
161 -1.814638 6 C py 225 1.603856 8 C s
Vector 51 Occ=0.000000D+00 E= 4.561741D-02
MO Center= 1.7D-01, 5.0D-01, 5.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 5.007089 7 Cl s 132 3.992748 5 C py
312 -3.102392 12 H s 131 2.565768 5 C px
225 2.475624 8 C s 72 -2.207993 3 C s
159 -2.166443 6 C s 45 2.001695 2 C py
73 -1.632781 3 C px 44 1.515080 2 C px
Vector 52 Occ=0.000000D+00 E= 5.949285D-02
MO Center= -4.8D-01, -3.1D-01, -8.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.181373 5 C s 312 2.673129 12 H s
72 -2.489093 3 C s 16 2.259166 1 C py
45 -2.246007 2 C py 43 -1.985839 2 C s
302 -1.902903 11 H s 161 1.591387 6 C py
342 -1.564407 15 H s 102 1.457333 4 C px
Vector 53 Occ=0.000000D+00 E= 7.196170D-02
MO Center= -2.2D-01, 5.6D-01, -4.0D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.826504 5 C s 225 3.406748 8 C s
14 -2.885002 1 C s 72 -2.111499 3 C s
132 2.016152 5 C py 74 1.809867 3 C py
17 -1.496128 1 C pz 228 1.419579 8 C pz
159 -1.290884 6 C s 226 -1.221987 8 C px
Vector 54 Occ=0.000000D+00 E= 7.425744D-02
MO Center= 6.4D-01, 2.6D-01, 4.0D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.414218 3 C s 196 -7.748372 7 Cl s
225 -7.487161 8 C s 132 -6.730089 5 C py
159 5.460630 6 C s 131 -4.418779 5 C px
226 3.428563 8 C px 302 3.280673 11 H s
101 3.000681 4 C s 15 2.922080 1 C px
Vector 55 Occ=0.000000D+00 E= 8.084499D-02
MO Center= -2.1D-01, -1.8D-01, 3.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.050593 3 C s 225 -11.205477 8 C s
159 9.977687 6 C s 43 -8.119473 2 C s
73 7.040841 3 C px 130 -6.074437 5 C s
16 5.111736 1 C py 15 4.990192 1 C px
102 -4.906631 4 C px 132 3.959728 5 C py
Vector 56 Occ=0.000000D+00 E= 8.596189D-02
MO Center= 2.3D-01, 1.4D+00, 5.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 12.768380 8 C s 43 9.973764 2 C s
14 8.299893 1 C s 159 -8.186378 6 C s
72 -8.070854 3 C s 161 -7.734978 6 C py
15 -5.546394 1 C px 312 -4.374633 12 H s
73 -4.258782 3 C px 131 4.130549 5 C px
Vector 57 Occ=0.000000D+00 E= 9.105058D-02
MO Center= 3.4D-01, 3.1D-02, -6.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.123797 5 C s 225 7.937880 8 C s
72 -7.144665 3 C s 14 -6.045223 1 C s
159 -4.133271 6 C s 102 4.058612 4 C px
73 -4.001908 3 C px 44 -2.772869 2 C px
312 2.698825 12 H s 74 2.408097 3 C py
Vector 58 Occ=0.000000D+00 E= 9.708663D-02
MO Center= 3.3D-01, 9.8D-01, -1.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 10.869245 8 C s 159 -7.874279 6 C s
72 -7.329297 3 C s 44 -5.891623 2 C px
226 -5.089364 8 C px 16 -3.814955 1 C py
131 3.703292 5 C px 302 3.404928 11 H s
101 -3.149295 4 C s 161 -3.122488 6 C py
Vector 59 Occ=0.000000D+00 E= 1.020997D-01
MO Center= -1.6D+00, 2.3D+00, 1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 -8.359328 11 H s 16 7.629694 1 C py
132 5.904365 5 C py 130 5.511087 5 C s
74 4.448235 3 C py 15 -4.414194 1 C px
73 -4.245615 3 C px 14 -3.930347 1 C s
225 3.498236 8 C s 160 -2.926774 6 C px
Vector 60 Occ=0.000000D+00 E= 1.091702D-01
MO Center= -7.2D-01, 1.2D+00, -1.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -20.568991 5 C s 72 19.103860 3 C s
225 -11.479543 8 C s 312 -9.186457 12 H s
45 8.202202 2 C py 196 7.235502 7 Cl s
160 6.985914 6 C px 102 -5.523944 4 C px
332 5.500121 14 H s 159 5.163234 6 C s
Vector 61 Occ=0.000000D+00 E= 1.117637D-01
MO Center= -6.7D-01, -2.1D-01, -2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.014464 3 C s 130 -10.951208 5 C s
225 -9.344106 8 C s 159 5.139272 6 C s
103 -3.595010 4 C py 160 3.461694 6 C px
332 3.410805 14 H s 226 3.298142 8 C px
43 -2.848107 2 C s 131 -2.751650 5 C px
Vector 62 Occ=0.000000D+00 E= 1.168140D-01
MO Center= -1.2D+00, -2.4D-01, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.416261 3 C s 130 -5.279938 5 C s
160 4.399217 6 C px 14 -3.963907 1 C s
332 3.893413 14 H s 103 -3.660097 4 C py
131 -2.836559 5 C px 162 2.606749 6 C pz
225 -2.587830 8 C s 322 -2.195312 13 H s
Vector 63 Occ=0.000000D+00 E= 1.206687D-01
MO Center= -1.9D+00, -5.7D-01, 1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.183535 1 C s 130 -16.500730 5 C s
160 -8.926552 6 C px 196 8.643235 7 Cl s
72 -8.383053 3 C s 131 8.224409 5 C px
161 -7.861989 6 C py 332 -7.060410 14 H s
15 4.934980 1 C px 322 4.758939 13 H s
Vector 64 Occ=0.000000D+00 E= 1.224325D-01
MO Center= 3.4D-01, 1.5D-01, 2.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.075934 3 C s 14 -13.424167 1 C s
15 -7.045266 1 C px 44 -6.949535 2 C px
103 -6.899701 4 C py 132 6.389472 5 C py
159 -6.399457 6 C s 130 -5.452353 5 C s
225 5.476166 8 C s 196 5.243199 7 Cl s
Vector 65 Occ=0.000000D+00 E= 1.238602D-01
MO Center= -6.0D-01, -2.4D-01, 4.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.832636 3 C s 225 -7.319892 8 C s
196 -6.573173 7 Cl s 14 -6.384300 1 C s
161 5.388812 6 C py 132 -5.186656 5 C py
131 -4.546681 5 C px 160 4.371654 6 C px
130 4.040990 5 C s 332 3.783657 14 H s
Vector 66 Occ=0.000000D+00 E= 1.271368D-01
MO Center= -9.3D-01, -3.6D-01, -1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.134788 1 C s 72 -5.880267 3 C s
44 4.185535 2 C px 225 -3.235965 8 C s
130 -3.074929 5 C s 103 -2.941820 4 C py
159 2.848673 6 C s 45 -2.232056 2 C py
102 1.968584 4 C px 322 -1.591848 13 H s
Vector 67 Occ=0.000000D+00 E= 1.302768D-01
MO Center= 4.9D-01, -9.5D-01, 3.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.340389 1 C s 130 -17.962839 5 C s
72 -15.798489 3 C s 103 10.991077 4 C py
322 10.679643 13 H s 132 -8.569289 5 C py
44 8.304508 2 C px 74 -8.103040 3 C py
161 -8.128051 6 C py 73 6.298380 3 C px
Vector 68 Occ=0.000000D+00 E= 1.399754D-01
MO Center= 2.2D-01, 9.1D-01, -1.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -10.696550 5 C s 16 -10.009649 1 C py
14 9.911547 1 C s 43 8.012420 2 C s
161 -7.513545 6 C py 312 -7.515018 12 H s
302 7.233488 11 H s 45 6.627566 2 C py
225 5.600139 8 C s 159 -4.683783 6 C s
Vector 69 Occ=0.000000D+00 E= 1.535991D-01
MO Center= 3.5D-01, 3.3D-01, -8.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.922617 3 C s 130 -16.665531 5 C s
225 -7.055078 8 C s 103 -6.352053 4 C py
15 -6.056696 1 C px 14 -5.100083 1 C s
73 -4.842134 3 C px 102 -4.238487 4 C px
196 3.999786 7 Cl s 227 -3.498804 8 C py
Vector 70 Occ=0.000000D+00 E= 1.584856D-01
MO Center= -7.4D-01, 6.0D-01, -1.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.862623 5 C s 72 -11.088381 3 C s
16 8.696107 1 C py 225 8.705898 8 C s
302 -8.175198 11 H s 102 6.904854 4 C px
45 -6.660074 2 C py 74 6.270876 3 C py
312 6.070312 12 H s 15 -6.031991 1 C px
Vector 71 Occ=0.000000D+00 E= 1.595362D-01
MO Center= -1.7D-01, 2.5D-01, 4.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 31.337936 5 C s 14 -16.717533 1 C s
161 14.544213 6 C py 15 11.086870 1 C px
159 9.420908 6 C s 43 -8.271547 2 C s
72 -7.575814 3 C s 102 7.361757 4 C px
196 -6.234892 7 Cl s 225 -6.020829 8 C s
Vector 72 Occ=0.000000D+00 E= 1.690682D-01
MO Center= -5.2D-01, 5.4D-01, -4.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -24.106018 5 C s 14 23.656042 1 C s
161 -12.044876 6 C py 196 8.194676 7 Cl s
131 7.573615 5 C px 44 7.092132 2 C px
132 6.297366 5 C py 225 -5.155009 8 C s
75 -5.097153 3 C pz 74 -4.411859 3 C py
Vector 73 Occ=0.000000D+00 E= 1.785421D-01
MO Center= -2.5D-01, 5.3D-01, 1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 21.673434 8 C s 159 -15.452205 6 C s
14 -15.187213 1 C s 44 -14.377264 2 C px
43 9.331584 2 C s 15 -7.977677 1 C px
16 -7.656566 1 C py 45 6.175567 2 C py
73 -5.546277 3 C px 226 -5.545138 8 C px
Vector 74 Occ=0.000000D+00 E= 1.804540D-01
MO Center= -4.1D-01, 4.2D-01, -2.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 22.992534 5 C s 72 -17.768493 3 C s
133 7.361460 5 C pz 102 7.142864 4 C px
15 6.569058 1 C px 16 6.500617 1 C py
161 6.446842 6 C py 162 -5.823297 6 C pz
43 -5.326491 2 C s 104 -4.981536 4 C pz
Vector 75 Occ=0.000000D+00 E= 1.884099D-01
MO Center= -1.3D-01, 1.0D+00, 2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 49.404754 3 C s 130 -29.638284 5 C s
14 -21.183194 1 C s 102 -15.685546 4 C px
44 -12.119185 2 C px 132 10.874646 5 C py
103 -10.623704 4 C py 45 8.095422 2 C py
196 7.663748 7 Cl s 15 -7.176779 1 C px
Vector 76 Occ=0.000000D+00 E= 1.996123D-01
MO Center= 4.2D-02, 3.3D-01, -2.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -54.389940 3 C s 14 51.205025 1 C s
131 18.537370 5 C px 44 15.031430 2 C px
103 9.761309 4 C py 161 -9.155707 6 C py
15 8.472488 1 C px 73 7.600796 3 C px
160 -7.210395 6 C px 74 -6.782478 3 C py
Vector 77 Occ=0.000000D+00 E= 2.011040D-01
MO Center= -4.9D-01, 2.5D-01, -2.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 28.991085 1 C s 130 -28.306711 5 C s
225 -26.952572 8 C s 132 -24.516928 5 C py
196 -22.490002 7 Cl s 72 18.739584 3 C s
73 17.296608 3 C px 159 15.710681 6 C s
102 -11.090609 4 C px 74 -10.756283 3 C py
Vector 78 Occ=0.000000D+00 E= 2.088799D-01
MO Center= 6.0D-01, 5.4D-01, 1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.881873 5 C s 14 -23.155033 1 C s
43 -16.105239 2 C s 161 14.657944 6 C py
132 11.230975 5 C py 16 11.059227 1 C py
15 10.875857 1 C px 74 9.857185 3 C py
196 9.741090 7 Cl s 159 7.872272 6 C s
Vector 79 Occ=0.000000D+00 E= 2.148922D-01
MO Center= -7.1D-01, 7.2D-01, -4.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -31.261820 6 C s 43 28.927787 2 C s
130 -26.988580 5 C s 15 -25.671346 1 C px
73 -22.313101 3 C px 225 21.843174 8 C s
72 19.290504 3 C s 161 -16.997363 6 C py
16 -15.294270 1 C py 44 -13.891032 2 C px
Vector 80 Occ=0.000000D+00 E= 2.383531D-01
MO Center= 3.2D-01, 1.0D+00, -1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -57.826042 8 C s 72 55.738888 3 C s
159 46.450140 6 C s 43 -31.752374 2 C s
73 22.754244 3 C px 16 19.907462 1 C py
161 19.419742 6 C py 15 18.021507 1 C px
44 17.370117 2 C px 130 -15.775373 5 C s
Vector 81 Occ=0.000000D+00 E= 2.452285D-01
MO Center= -1.0D+00, 7.7D-02, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 28.490836 1 C s 43 19.729513 2 C s
196 -19.725282 7 Cl s 161 -19.376183 6 C py
72 -16.074227 3 C s 225 12.131283 8 C s
132 -10.826446 5 C py 15 -9.939453 1 C px
159 -9.115777 6 C s 16 -6.374549 1 C py
Vector 82 Occ=0.000000D+00 E= 2.506871D-01
MO Center= -2.6D-01, 2.9D-03, -4.4D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 51.067790 5 C s 14 -30.072233 1 C s
196 -16.239986 7 Cl s 161 15.914658 6 C py
102 13.500604 4 C px 16 12.719392 1 C py
74 11.697677 3 C py 45 -10.748074 2 C py
131 -10.347223 5 C px 72 -9.803861 3 C s
Vector 83 Occ=0.000000D+00 E= 2.558667D-01
MO Center= 1.4D-01, 4.2D-01, -2.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 43.173045 8 C s 159 -34.530021 6 C s
43 20.820642 2 C s 15 -20.598780 1 C px
73 -20.025065 3 C px 44 -18.627046 2 C px
72 -16.117098 3 C s 14 -14.557571 1 C s
161 -11.348449 6 C py 226 -10.404668 8 C px
Vector 84 Occ=0.000000D+00 E= 2.607103D-01
MO Center= 3.7D-02, 7.3D-01, 1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 49.361697 3 C s 14 -33.717562 1 C s
103 -14.709937 4 C py 131 -14.382566 5 C px
44 -13.714642 2 C px 15 -12.776076 1 C px
130 -11.869718 5 C s 45 11.717857 2 C py
43 10.033450 2 C s 160 10.081487 6 C px
Vector 85 Occ=0.000000D+00 E= 2.619232D-01
MO Center= 4.5D-01, 2.8D-01, -2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 23.485847 5 C s 72 -13.174669 3 C s
14 -11.249604 1 C s 160 -8.672777 6 C px
15 7.940781 1 C px 102 7.952561 4 C px
161 6.765495 6 C py 332 -5.440002 14 H s
225 5.227633 8 C s 302 4.361744 11 H s
Vector 86 Occ=0.000000D+00 E= 2.764020D-01
MO Center= 1.2D+00, 9.1D-01, 2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.017960 3 C s 130 -18.810974 5 C s
159 -17.480761 6 C s 15 -16.111071 1 C px
43 13.889121 2 C s 44 -12.643999 2 C px
73 -12.043647 3 C px 225 10.920629 8 C s
14 -9.267430 1 C s 161 -8.026961 6 C py
Vector 87 Occ=0.000000D+00 E= 2.847614D-01
MO Center= 2.4D+00, 1.3D-01, -8.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.584344 6 C s 225 -15.415954 8 C s
14 14.409435 1 C s 15 13.842806 1 C px
44 12.889693 2 C px 72 -12.929262 3 C s
43 -10.712050 2 C s 73 9.330133 3 C px
196 7.640293 7 Cl s 161 5.303081 6 C py
Vector 88 Occ=0.000000D+00 E= 2.908942D-01
MO Center= 8.7D-01, 1.4D+00, -9.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.788433 1 C py 14 -12.389714 1 C s
130 12.315327 5 C s 45 -9.811476 2 C py
74 8.111021 3 C py 302 -8.119835 11 H s
312 7.288441 12 H s 43 -7.142491 2 C s
72 5.792997 3 C s 196 -5.128092 7 Cl s
Vector 89 Occ=0.000000D+00 E= 2.994082D-01
MO Center= 1.2D+00, 7.2D-01, 4.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 41.983578 3 C s 14 -33.874800 1 C s
44 -13.783750 2 C px 45 11.086055 2 C py
131 -10.893254 5 C px 160 9.373586 6 C px
103 -7.855319 4 C py 161 7.086142 6 C py
130 -7.001948 5 C s 102 -6.438720 4 C px
Vector 90 Occ=0.000000D+00 E= 3.047241D-01
MO Center= 1.9D+00, 8.0D-01, -2.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -19.830343 3 C s 14 19.106801 1 C s
131 9.045457 5 C px 16 -7.418344 1 C py
73 6.535372 3 C px 130 -6.401421 5 C s
160 -5.476593 6 C px 161 -5.456302 6 C py
15 5.276566 1 C px 302 5.033444 11 H s
Vector 91 Occ=0.000000D+00 E= 3.112629D-01
MO Center= 2.0D+00, 6.9D-02, -3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.222257 3 C s 130 -11.976609 5 C s
225 -9.654647 8 C s 73 9.371270 3 C px
159 7.396932 6 C s 196 6.155841 7 Cl s
43 -5.977576 2 C s 160 4.891866 6 C px
15 3.971422 1 C px 45 3.749311 2 C py
Vector 92 Occ=0.000000D+00 E= 3.170403D-01
MO Center= 3.2D-01, 1.7D-01, -6.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.221383 1 C s 72 -21.373341 3 C s
44 17.551994 2 C px 103 15.055267 4 C py
225 -13.593312 8 C s 159 11.246995 6 C s
196 8.408182 7 Cl s 73 8.119583 3 C px
74 -7.985963 3 C py 322 7.843838 13 H s
Vector 93 Occ=0.000000D+00 E= 3.214705D-01
MO Center= 2.3D-03, 7.0D-01, -3.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 31.357792 8 C s 159 -25.467693 6 C s
44 -24.332677 2 C px 43 21.468071 2 C s
14 -14.804075 1 C s 16 -14.423617 1 C py
160 -13.922899 6 C px 73 -13.306534 3 C px
15 -12.709593 1 C px 72 12.018421 3 C s
Vector 94 Occ=0.000000D+00 E= 3.335725D-01
MO Center= 1.7D+00, 1.1D-01, -4.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 36.146296 5 C s 72 -29.444323 3 C s
102 19.539594 4 C px 73 -14.042530 3 C px
225 12.235855 8 C s 45 -11.606224 2 C py
74 8.750802 3 C py 14 -7.668397 1 C s
159 -7.546601 6 C s 312 7.442889 12 H s
Vector 95 Occ=0.000000D+00 E= 3.449186D-01
MO Center= 5.6D-01, 8.1D-01, 3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.496180 3 C s 14 -16.735280 1 C s
15 -12.486313 1 C px 283 -10.825946 10 O s
103 -10.609731 4 C py 132 10.159629 5 C py
16 9.233470 1 C py 221 8.826935 8 C s
302 -8.664861 11 H s 44 -8.612249 2 C px
Vector 96 Occ=0.000000D+00 E= 3.592894D-01
MO Center= 1.4D+00, 2.8D-02, -9.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.460053 3 C s 102 -9.386768 4 C px
283 -9.000278 10 O s 130 -7.434835 5 C s
73 7.127422 3 C px 14 -6.672911 1 C s
44 -5.418234 2 C px 227 4.406512 8 C py
39 -3.989580 2 C s 43 -3.882243 2 C s
Vector 97 Occ=0.000000D+00 E= 3.772761D-01
MO Center= 6.6D-01, 2.0D-01, -1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.991389 3 C s 14 -17.733674 1 C s
15 -14.656218 1 C px 130 -13.973525 5 C s
44 -11.559224 2 C px 159 -10.201338 6 C s
43 9.885055 2 C s 103 -9.399556 4 C py
73 -9.022351 3 C px 131 -7.747770 5 C px
Vector 98 Occ=0.000000D+00 E= 3.981660D-01
MO Center= -2.2D-01, 8.7D-01, 3.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.886866 1 C s 73 10.608379 3 C px
130 -8.215919 5 C s 39 6.804677 2 C s
132 -6.483981 5 C py 283 -5.704356 10 O s
74 -5.092221 3 C py 102 -4.957527 4 C px
159 4.689636 6 C s 225 -4.466770 8 C s
Vector 99 Occ=0.000000D+00 E= 4.072699D-01
MO Center= -5.9D-01, -3.7D-01, -3.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.897321 3 C s 225 -13.294534 8 C s
130 -9.278183 5 C s 159 8.051694 6 C s
73 5.329184 3 C px 221 5.059355 8 C s
43 -4.698509 2 C s 39 -4.528466 2 C s
254 -4.378044 9 O s 102 -3.577838 4 C px
Vector 100 Occ=0.000000D+00 E= 4.106951D-01
MO Center= 8.1D-02, -2.4D-01, -6.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.715242 3 C s 130 -14.883679 5 C s
225 -8.860048 8 C s 102 -6.833551 4 C px
159 5.656901 6 C s 73 5.200121 3 C px
221 -3.870062 8 C s 14 3.788848 1 C s
126 3.645778 5 C s 97 3.510683 4 C s
Vector 101 Occ=0.000000D+00 E= 4.164731D-01
MO Center= -1.4D+00, -1.5D+00, -6.4D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.823734 5 C s 16 4.796256 1 C py
126 -4.546960 5 C s 74 3.967345 3 C py
45 -3.427000 2 C py 72 -2.666594 3 C s
75 2.662205 3 C pz 43 -2.624814 2 C s
14 -2.516372 1 C s 227 -2.417326 8 C py
Vector 102 Occ=0.000000D+00 E= 4.276847D-01
MO Center= -7.2D-01, 1.8D-01, 3.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.687323 1 C s 225 13.276309 8 C s
72 -12.196663 3 C s 43 9.963486 2 C s
159 -9.144351 6 C s 161 -8.199448 6 C py
16 -6.500821 1 C py 130 -6.008645 5 C s
160 -5.577459 6 C px 97 5.460194 4 C s
Vector 103 Occ=0.000000D+00 E= 4.384922D-01
MO Center= -3.2D-01, -2.4D-01, -1.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.598329 3 C s 103 -5.217071 4 C py
102 -4.431166 4 C px 196 -4.121649 7 Cl s
14 -3.741518 1 C s 10 3.687810 1 C s
130 -3.172168 5 C s 126 3.066941 5 C s
74 2.555003 3 C py 44 -2.524415 2 C px
Vector 104 Occ=0.000000D+00 E= 4.421763D-01
MO Center= -1.4D+00, -1.2D+00, 9.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.978707 3 C s 43 6.446267 2 C s
130 -6.463499 5 C s 159 -6.015938 6 C s
45 4.757513 2 C py 73 -4.617553 3 C px
225 4.629380 8 C s 44 -4.147381 2 C px
15 -4.113420 1 C px 16 -4.062191 1 C py
Vector 105 Occ=0.000000D+00 E= 4.441518D-01
MO Center= -1.3D+00, -8.7D-01, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.054113 6 C s 225 -9.885609 8 C s
43 -9.638990 2 C s 73 8.863144 3 C px
72 8.479509 3 C s 161 5.926217 6 C py
15 5.626189 1 C px 14 -5.558496 1 C s
103 -5.410805 4 C py 16 4.900354 1 C py
Vector 106 Occ=0.000000D+00 E= 4.525654D-01
MO Center= -1.0D+00, -4.2D-01, 1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.840846 3 C s 73 -9.105236 3 C px
14 -7.496249 1 C s 43 6.973637 2 C s
159 -6.156922 6 C s 39 -4.856997 2 C s
283 4.221311 10 O s 15 -4.074082 1 C px
131 -3.929932 5 C px 45 3.805338 2 C py
Vector 107 Occ=0.000000D+00 E= 4.629996D-01
MO Center= -6.8D-01, -8.0D-01, 1.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 24.997663 5 C s 72 -16.005175 3 C s
97 10.214002 4 C s 196 -9.924071 7 Cl s
14 -8.693048 1 C s 132 -8.683010 5 C py
161 7.790582 6 C py 102 6.863538 4 C px
103 6.874816 4 C py 131 -5.720057 5 C px
Vector 108 Occ=0.000000D+00 E= 4.706266D-01
MO Center= -9.4D-01, 2.6D-01, -2.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.458521 3 C s 130 -11.403983 5 C s
14 -8.736950 1 C s 225 -7.434816 8 C s
155 -6.634994 6 C s 132 5.807814 5 C py
10 5.730690 1 C s 159 5.363781 6 C s
196 5.386032 7 Cl s 102 -5.104271 4 C px
Vector 109 Occ=0.000000D+00 E= 4.823322D-01
MO Center= -9.0D-01, -6.0D-02, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.330514 6 C s 130 12.594407 5 C s
225 -12.557712 8 C s 43 -11.621221 2 C s
161 9.061786 6 C py 15 8.712701 1 C px
44 7.373997 2 C px 16 6.953418 1 C py
14 -6.152740 1 C s 132 6.162364 5 C py
Vector 110 Occ=0.000000D+00 E= 4.876102D-01
MO Center= -2.8D-01, -6.1D-02, -1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.655016 3 C s 130 -17.936573 5 C s
225 -11.306181 8 C s 102 -11.207540 4 C px
73 9.423043 3 C px 221 -8.015782 8 C s
97 7.520420 4 C s 159 6.679787 6 C s
43 -5.508244 2 C s 69 5.308719 3 C px
Vector 111 Occ=0.000000D+00 E= 4.945177D-01
MO Center= 8.0D-04, 4.4D-01, 2.8D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.700772 3 C s 225 -13.942986 8 C s
221 -13.306304 8 C s 159 8.878308 6 C s
130 -7.631169 5 C s 131 -6.843544 5 C px
43 -5.497038 2 C s 132 -5.478105 5 C py
39 5.393808 2 C s 16 4.785925 1 C py
Vector 112 Occ=0.000000D+00 E= 5.018580D-01
MO Center= -9.5D-01, 1.1D+00, 9.3D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.215367 3 C s 225 -6.796963 8 C s
130 -5.964961 5 C s 131 -5.987654 5 C px
14 -5.705390 1 C s 196 -4.674742 7 Cl s
132 -4.024725 5 C py 126 3.601430 5 C s
341 -2.827309 15 H s 283 2.808775 10 O s
Vector 113 Occ=0.000000D+00 E= 5.220061D-01
MO Center= -7.6D-01, -6.9D-01, 4.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 34.813046 3 C s 130 -21.503980 5 C s
196 -19.186645 7 Cl s 132 -15.213197 5 C py
126 11.899148 5 C s 225 -11.913756 8 C s
131 -11.549069 5 C px 43 7.108496 2 C s
102 -6.316192 4 C px 16 -5.821250 1 C py
Vector 114 Occ=0.000000D+00 E= 5.259631D-01
MO Center= -4.3D-01, 2.0D-03, 1.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 8.726582 7 Cl s 14 -7.007987 1 C s
132 6.938544 5 C py 126 -4.698747 5 C s
130 4.643233 5 C s 43 -4.380289 2 C s
161 4.349900 6 C py 16 4.066328 1 C py
221 -3.011264 8 C s 74 2.900626 3 C py
Vector 115 Occ=0.000000D+00 E= 5.374972D-01
MO Center= -2.8D-02, 8.7D-01, -1.8D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.991518 3 C s 225 -13.656432 8 C s
159 9.667624 6 C s 14 -7.896684 1 C s
161 6.080978 6 C py 43 -5.517789 2 C s
131 -4.537514 5 C px 221 -4.428248 8 C s
44 4.249756 2 C px 341 -4.172504 15 H s
Vector 116 Occ=0.000000D+00 E= 5.491546D-01
MO Center= 7.0D-01, 1.2D+00, 5.4D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
341 6.861587 15 H s 44 -4.997490 2 C px
130 -4.611913 5 C s 283 -4.233793 10 O s
225 3.933589 8 C s 39 3.392878 2 C s
159 -3.136665 6 C s 102 -2.863219 4 C px
10 -2.562575 1 C s 15 -2.488454 1 C px
Vector 117 Occ=0.000000D+00 E= 5.634610D-01
MO Center= 2.9D-01, 5.4D-01, 8.8D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.260239 3 C s 68 -14.452743 3 C s
14 -13.044585 1 C s 225 -10.903724 8 C s
39 10.188798 2 C s 43 -9.454223 2 C s
196 9.313996 7 Cl s 159 8.651817 6 C s
132 8.194113 5 C py 161 6.414435 6 C py
Vector 118 Occ=0.000000D+00 E= 5.672619D-01
MO Center= 3.5D-01, 4.1D-01, -3.8D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.520449 3 C s 130 -12.691771 5 C s
14 -11.618299 1 C s 10 11.227560 1 C s
15 -9.505627 1 C px 159 -8.864656 6 C s
44 -8.171739 2 C px 155 -8.162023 6 C s
45 7.619972 2 C py 225 7.278120 8 C s
Vector 119 Occ=0.000000D+00 E= 5.714671D-01
MO Center= 1.4D-01, 1.6D-01, -8.8D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 4.777098 8 C s 97 3.718369 4 C s
14 -3.620132 1 C s 39 3.424115 2 C s
254 -3.424498 9 O s 44 -3.311214 2 C px
16 -2.997494 1 C py 45 2.692575 2 C py
159 -2.651074 6 C s 196 2.512963 7 Cl s
Vector 120 Occ=0.000000D+00 E= 5.839331D-01
MO Center= -8.9D-01, 1.0D+00, 1.9D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.243999 1 C s 130 6.500157 5 C s
72 -4.173710 3 C s 155 -3.632895 6 C s
16 3.515119 1 C py 39 -3.311859 2 C s
301 -3.289702 11 H s 221 2.941335 8 C s
102 2.561932 4 C px 6 -2.402172 1 C s
Vector 121 Occ=0.000000D+00 E= 5.919150D-01
MO Center= 7.6D-02, 7.9D-01, 1.1D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.498444 1 C s 130 -12.768226 5 C s
196 11.679745 7 Cl s 221 9.749401 8 C s
39 7.917796 2 C s 44 7.385300 2 C px
155 7.241024 6 C s 10 -6.380721 1 C s
161 -6.247783 6 C py 131 6.066775 5 C px
Vector 122 Occ=0.000000D+00 E= 6.009352D-01
MO Center= -9.5D-01, 1.3D+00, -4.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -13.611591 5 C s 14 13.264935 1 C s
10 -11.650263 1 C s 16 -9.799934 1 C py
43 8.798114 2 C s 159 -8.658723 6 C s
161 -7.969832 6 C py 225 7.831078 8 C s
72 -6.886334 3 C s 155 6.429799 6 C s
Vector 123 Occ=0.000000D+00 E= 6.082206D-01
MO Center= -9.6D-01, 6.8D-01, -6.1D-03, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.293209 3 C s 130 -10.241985 5 C s
225 -7.292280 8 C s 14 -6.499373 1 C s
39 -6.342284 2 C s 16 -6.290842 1 C py
131 -5.296591 5 C px 132 -5.213089 5 C py
161 4.495316 6 C py 180 -4.349280 7 Cl s
Vector 124 Occ=0.000000D+00 E= 6.168469D-01
MO Center= -1.4D-01, 7.4D-02, -2.0D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.656934 3 C s 225 -16.113619 8 C s
130 -13.461906 5 C s 159 12.034584 6 C s
155 -9.999169 6 C s 102 -9.668816 4 C px
73 9.533699 3 C px 39 8.276443 2 C s
126 7.142535 5 C s 43 -6.116421 2 C s
Vector 125 Occ=0.000000D+00 E= 6.262557D-01
MO Center= -1.0D-02, 1.1D+00, -2.0D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.468677 5 C s 15 11.341286 1 C px
43 -9.985483 2 C s 159 8.990919 6 C s
161 8.375129 6 C py 45 -7.566123 2 C py
14 -6.951813 1 C s 73 5.511631 3 C px
225 -5.063236 8 C s 160 -4.936106 6 C px
Vector 126 Occ=0.000000D+00 E= 6.360552D-01
MO Center= -1.0D+00, -5.9D-01, 5.8D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 18.704624 7 Cl s 43 -12.244057 2 C s
132 11.373858 5 C py 159 9.272239 6 C s
180 -8.997144 7 Cl s 225 -8.148471 8 C s
15 7.732252 1 C px 73 6.741556 3 C px
161 6.493374 6 C py 16 6.337392 1 C py
Vector 127 Occ=0.000000D+00 E= 6.402973D-01
MO Center= -4.7D-01, 1.1D-01, 3.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.776993 1 C s 130 -21.585272 5 C s
225 -16.327815 8 C s 126 12.738608 5 C s
10 -11.519453 1 C s 73 10.454906 3 C px
159 10.312732 6 C s 74 -9.421456 3 C py
44 9.314765 2 C px 15 7.590843 1 C px
Vector 128 Occ=0.000000D+00 E= 6.433279D-01
MO Center= -5.6D-01, 6.1D-01, 3.8D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.120157 3 C s 130 -6.845750 5 C s
196 -6.818970 7 Cl s 225 -6.452496 8 C s
132 -5.289398 5 C py 14 4.432972 1 C s
73 4.354066 3 C px 159 4.226487 6 C s
10 -3.955761 1 C s 39 3.617436 2 C s
Vector 129 Occ=0.000000D+00 E= 6.495143D-01
MO Center= -8.8D-01, 3.7D-01, -4.1D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 36.871170 3 C s 130 -18.472264 5 C s
160 12.704940 6 C px 14 -12.474207 1 C s
225 -10.567149 8 C s 131 -9.538154 5 C px
45 8.324646 2 C py 15 -6.819189 1 C px
103 -6.517324 4 C py 332 5.643382 14 H s
Vector 130 Occ=0.000000D+00 E= 6.630674D-01
MO Center= 9.2D-02, 1.7D-01, -1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.667396 1 C s 132 -10.866473 5 C py
73 10.671867 3 C px 103 10.117431 4 C py
130 -9.941152 5 C s 225 -9.198632 8 C s
74 -8.516538 3 C py 221 8.291383 8 C s
159 7.978739 6 C s 15 7.804289 1 C px
Vector 131 Occ=0.000000D+00 E= 6.664334D-01
MO Center= -9.0D-01, -1.9D-02, 3.0D-03, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.960023 3 C s 14 -22.673478 1 C s
225 -17.346895 8 C s 159 13.977991 6 C s
155 -13.009709 6 C s 43 -12.620618 2 C s
160 11.795470 6 C px 161 11.383846 6 C py
103 -11.106106 4 C py 131 -9.192810 5 C px
Vector 132 Occ=0.000000D+00 E= 6.748099D-01
MO Center= -2.8D-02, 4.9D-01, 4.6D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.016803 5 C s 225 11.224587 8 C s
14 -10.096273 1 C s 73 -9.511668 3 C px
159 -8.293407 6 C s 45 -7.918469 2 C py
74 7.788208 3 C py 15 -7.265794 1 C px
16 6.572689 1 C py 196 -6.582971 7 Cl s
Vector 133 Occ=0.000000D+00 E= 6.862468D-01
MO Center= -8.9D-02, 3.0D-01, 6.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 12.619146 7 Cl s 130 -9.135030 5 C s
221 -9.173293 8 C s 97 -7.929051 4 C s
45 6.876422 2 C py 10 6.432002 1 C s
132 6.320444 5 C py 39 6.191438 2 C s
225 -5.218750 8 C s 312 -4.678491 12 H s
Vector 134 Occ=0.000000D+00 E= 6.961023D-01
MO Center= 5.0D-01, 1.8D-01, -2.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.495205 1 C s 130 -10.968674 5 C s
225 -10.064949 8 C s 44 8.529923 2 C px
221 -7.115853 8 C s 159 6.574451 6 C s
254 5.920908 9 O s 74 -5.213501 3 C py
73 5.168664 3 C px 103 4.924906 4 C py
Vector 135 Occ=0.000000D+00 E= 7.205509D-01
MO Center= -3.2D-01, 2.9D-01, -4.1D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.271169 3 C s 97 9.069789 4 C s
14 -8.012742 1 C s 196 -7.070742 7 Cl s
44 -6.544834 2 C px 225 6.041581 8 C s
221 5.497461 8 C s 15 -5.385165 1 C px
68 -5.288212 3 C s 155 5.069727 6 C s
Vector 136 Occ=0.000000D+00 E= 7.252193D-01
MO Center= 9.6D-01, 6.9D-01, -7.8D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.421349 3 C s 39 9.696937 2 C s
69 9.142807 3 C px 222 7.953599 8 C px
14 -7.744294 1 C s 44 -4.836391 2 C px
41 -4.727978 2 C py 221 -4.624609 8 C s
15 -4.583798 1 C px 155 4.548724 6 C s
Vector 137 Occ=0.000000D+00 E= 7.358542D-01
MO Center= -2.9D-01, 1.8D-01, 8.0D-03, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.458046 1 C s 126 6.070362 5 C s
97 -5.960869 4 C s 68 5.825883 3 C s
155 -4.826436 6 C s 130 -4.638938 5 C s
39 -4.570128 2 C s 16 -4.235263 1 C py
225 -4.119320 8 C s 74 -4.048145 3 C py
Vector 138 Occ=0.000000D+00 E= 7.474000D-01
MO Center= -4.9D-01, 6.2D-01, 4.0D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.754422 5 C s 97 -11.493564 4 C s
16 -9.102921 1 C py 225 9.085596 8 C s
43 8.355802 2 C s 68 8.189528 3 C s
159 -7.580338 6 C s 155 -7.048413 6 C s
10 6.899225 1 C s 39 -6.657135 2 C s
Vector 139 Occ=0.000000D+00 E= 7.581984D-01
MO Center= -7.0D-01, 5.3D-02, -8.7D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.127275 5 C s 10 7.024503 1 C s
14 -6.074535 1 C s 39 -6.096355 2 C s
155 -5.468651 6 C s 225 4.799938 8 C s
43 4.767760 2 C s 73 -4.497838 3 C px
68 4.107305 3 C s 44 -3.609305 2 C px
Vector 140 Occ=0.000000D+00 E= 7.904730D-01
MO Center= -1.1D+00, 2.0D-01, -5.2D-04, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.593932 5 C s 159 9.989767 6 C s
43 -9.125265 2 C s 157 -8.649147 6 C py
225 -8.538492 8 C s 161 7.954360 6 C py
70 7.278369 3 C py 14 -7.021539 1 C s
11 -6.935054 1 C px 15 6.724213 1 C px
Vector 141 Occ=0.000000D+00 E= 7.997247D-01
MO Center= 1.0D+00, 9.8D-01, 1.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.328962 2 C s 70 -10.802047 3 C py
14 9.920433 1 C s 97 -9.839398 4 C s
72 -7.250265 3 C s 44 4.738745 2 C px
225 -4.684169 8 C s 99 -4.599111 4 C py
155 -4.549210 6 C s 73 4.441094 3 C px
Vector 142 Occ=0.000000D+00 E= 8.110177D-01
MO Center= 2.8D-01, 5.8D-01, 1.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.058105 3 C s 221 -6.499945 8 C s
10 -4.166849 1 C s 69 4.179050 3 C px
97 -3.443731 4 C s 156 3.264093 6 C px
14 -3.067659 1 C s 222 2.923680 8 C px
250 2.585811 9 O s 40 -2.538028 2 C px
Vector 143 Occ=0.000000D+00 E= 8.576620D-01
MO Center= -2.4D-01, 4.0D-01, 3.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.803462 3 C s 39 -7.118509 2 C s
70 6.604094 3 C py 98 4.607615 4 C px
41 4.349370 2 C py 127 4.231932 5 C px
97 -4.058299 4 C s 72 4.000442 3 C s
40 -3.853868 2 C px 221 -3.693231 8 C s
Vector 144 Occ=0.000000D+00 E= 8.716330D-01
MO Center= 5.4D-01, 4.3D-01, -2.3D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.808896 3 C s 97 -8.495297 4 C s
70 -7.545353 3 C py 99 -5.020181 4 C py
72 4.572098 3 C s 225 -4.177476 8 C s
159 3.998200 6 C s 40 3.639309 2 C px
196 -3.312320 7 Cl s 98 -2.891045 4 C px
Vector 145 Occ=0.000000D+00 E= 8.758000D-01
MO Center= 2.9D-01, 5.1D-01, 6.0D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.838986 4 C s 68 -6.969215 3 C s
225 6.395014 8 C s 69 6.250579 3 C px
159 -4.553293 6 C s 39 3.767370 2 C s
44 -3.675904 2 C px 130 -3.353159 5 C s
102 -3.333522 4 C px 127 -3.308212 5 C px
Vector 146 Occ=0.000000D+00 E= 8.782622D-01
MO Center= 6.0D-01, 8.3D-01, -1.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.572686 5 C s 283 -6.527787 10 O s
98 6.297079 4 C px 73 6.077759 3 C px
159 5.717636 6 C s 14 5.613491 1 C s
225 -5.628820 8 C s 40 -5.240071 2 C px
223 4.961299 8 C py 70 4.748806 3 C py
Vector 147 Occ=0.000000D+00 E= 9.097452D-01
MO Center= -1.1D+00, -1.0D+00, 8.1D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 8.279288 5 C px 180 7.930676 7 Cl s
97 -6.685307 4 C s 155 4.388240 6 C s
72 3.994977 3 C s 99 3.501580 4 C py
98 3.171698 4 C px 179 -2.821856 7 Cl s
39 -2.593592 2 C s 41 2.488959 2 C py
Vector 148 Occ=0.000000D+00 E= 9.216571D-01
MO Center= -9.0D-01, -7.4D-01, 1.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.225101 4 C s 155 -9.280382 6 C s
180 7.201867 7 Cl s 128 6.591606 5 C py
127 -6.488651 5 C px 225 -6.483609 8 C s
39 -5.466545 2 C s 159 5.133000 6 C s
72 4.343840 3 C s 157 3.875296 6 C py
Vector 149 Occ=0.000000D+00 E= 9.479647D-01
MO Center= 3.3D-01, 6.8D-01, 5.6D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.009241 1 C s 155 -5.696421 6 C s
14 5.376114 1 C s 97 -4.914903 4 C s
156 -4.786538 6 C px 126 4.670850 5 C s
70 -4.629929 3 C py 12 -4.054438 1 C py
72 -3.518421 3 C s 73 3.270690 3 C px
Vector 150 Occ=0.000000D+00 E= 9.565112D-01
MO Center= 1.3D-01, 6.6D-01, 7.5D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 6.455816 8 C s 283 -4.578840 10 O s
72 -3.789251 3 C s 10 3.710120 1 C s
39 -3.678360 2 C s 155 -3.030982 6 C s
14 2.725888 1 C s 254 -2.468515 9 O s
341 2.224074 15 H s 126 2.137096 5 C s
Vector 151 Occ=0.000000D+00 E= 9.874379D-01
MO Center= 1.8D-01, 7.9D-01, 7.5D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.457065 4 C s 283 5.832902 10 O s
39 -4.695974 2 C s 221 -4.050558 8 C s
155 -4.006308 6 C s 70 3.945322 3 C py
127 -3.144293 5 C px 10 3.119001 1 C s
12 -2.967584 1 C py 41 2.945520 2 C py
Vector 152 Occ=0.000000D+00 E= 9.921330D-01
MO Center= -3.3D-01, 2.4D-01, -8.3D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.013006 4 C s 130 -8.037962 5 C s
128 -6.773297 5 C py 180 -6.251997 7 Cl s
72 5.893266 3 C s 127 -5.301399 5 C px
99 5.044949 4 C py 126 -5.062383 5 C s
39 -4.158462 2 C s 250 -3.465497 9 O s
Vector 153 Occ=0.000000D+00 E= 1.005731D+00
MO Center= 6.3D-01, 7.8D-01, 1.6D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.302194 1 C s 39 -10.239778 2 C s
155 -9.305536 6 C s 97 5.152805 4 C s
68 4.955020 3 C s 12 -4.856442 1 C py
127 -4.489948 5 C px 41 4.400023 2 C py
11 3.810004 1 C px 130 -3.715984 5 C s
Vector 154 Occ=0.000000D+00 E= 1.017501D+00
MO Center= 1.1D+00, 1.0D+00, 3.7D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 -3.885189 5 C px 97 3.708790 4 C s
126 -3.671504 5 C s 130 -3.271244 5 C s
180 -2.676662 7 Cl s 128 -2.527628 5 C py
14 2.390281 1 C s 159 -2.366651 6 C s
254 2.351705 9 O s 98 -2.266796 4 C px
Vector 155 Occ=0.000000D+00 E= 1.035147D+00
MO Center= -5.5D-01, 7.3D-01, -1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.418455 7 Cl s 132 3.982288 5 C py
10 -3.837327 1 C s 126 -3.818068 5 C s
14 -3.681565 1 C s 68 -3.318096 3 C s
97 -2.440660 4 C s 157 -2.309128 6 C py
12 2.247868 1 C py 127 1.934453 5 C px
Vector 156 Occ=0.000000D+00 E= 1.041561D+00
MO Center= 2.9D-01, 5.0D-01, 5.3D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 6.105041 8 C s 69 -5.034647 3 C px
68 -4.658554 3 C s 155 4.048075 6 C s
279 -3.569000 10 O s 70 -3.114587 3 C py
73 -2.985138 3 C px 130 2.825825 5 C s
250 -2.653716 9 O s 97 -2.499067 4 C s
Vector 157 Occ=0.000000D+00 E= 1.050758D+00
MO Center= 1.6D-01, 4.6D-01, -1.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 10.045688 8 C s 69 -8.809518 3 C px
97 -6.143480 4 C s 155 3.485463 6 C s
222 -3.499314 8 C px 159 -3.454825 6 C s
98 2.966307 4 C px 43 2.733073 2 C s
225 2.536755 8 C s 73 -2.464248 3 C px
Vector 158 Occ=0.000000D+00 E= 1.068830D+00
MO Center= 2.6D-01, 1.1D+00, 6.5D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.847478 6 C s 225 -7.344877 8 C s
97 6.859792 4 C s 70 5.565586 3 C py
72 4.720166 3 C s 279 -4.621063 10 O s
159 4.554591 6 C s 99 4.466656 4 C py
283 4.403343 10 O s 128 -4.157981 5 C py
Vector 159 Occ=0.000000D+00 E= 1.081447D+00
MO Center= 1.4D+00, 8.1D-01, -9.0D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.677832 2 C s 72 11.504259 3 C s
10 -9.687866 1 C s 68 -8.111587 3 C s
14 -7.454990 1 C s 44 -7.145243 2 C px
69 6.754329 3 C px 41 -6.395441 2 C py
130 -5.761537 5 C s 159 -5.373100 6 C s
Vector 160 Occ=0.000000D+00 E= 1.089214D+00
MO Center= 7.3D-01, 5.3D-01, 6.5D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.231836 6 C s 10 -7.902813 1 C s
39 7.443855 2 C s 279 6.211994 10 O s
156 5.471210 6 C px 126 -5.356235 5 C s
72 4.455111 3 C s 283 -4.323426 10 O s
128 -4.282201 5 C py 130 -3.908408 5 C s
Vector 161 Occ=0.000000D+00 E= 1.104059D+00
MO Center= 1.4D+00, 1.2D+00, 2.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.919363 3 C s 39 -11.502506 2 C s
68 9.195958 3 C s 14 -5.938002 1 C s
41 5.907235 2 C py 70 5.868744 3 C py
130 -5.332745 5 C s 155 -5.256745 6 C s
97 4.535769 4 C s 102 -4.090199 4 C px
Vector 162 Occ=0.000000D+00 E= 1.114880D+00
MO Center= 9.5D-01, 4.9D-01, -1.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.867288 3 C s 155 14.894549 6 C s
39 12.707131 2 C s 130 -11.950527 5 C s
225 -11.209467 8 C s 126 -8.640560 5 C s
10 -8.171116 1 C s 68 -8.199864 3 C s
159 7.168499 6 C s 128 -6.108089 5 C py
Vector 163 Occ=0.000000D+00 E= 1.128716D+00
MO Center= 2.8D+00, 6.9D-01, -3.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.030352 3 C s 97 -7.043470 4 C s
254 -5.867920 9 O s 68 5.823899 3 C s
130 -5.086077 5 C s 283 4.956373 10 O s
10 4.891946 1 C s 225 -4.568023 8 C s
227 -4.153881 8 C py 126 4.091213 5 C s
Vector 164 Occ=0.000000D+00 E= 1.135840D+00
MO Center= 4.9D-01, 8.1D-01, -2.6D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.705771 1 C s 39 -8.079522 2 C s
155 -7.976567 6 C s 72 -7.531596 3 C s
68 5.513176 3 C s 40 4.841974 2 C px
225 4.759159 8 C s 130 4.328350 5 C s
156 -4.195465 6 C px 126 3.768124 5 C s
Vector 165 Occ=0.000000D+00 E= 1.156052D+00
MO Center= -5.2D-01, 2.4D-01, 1.5D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 35.932461 4 C s 10 -31.004149 1 C s
126 -24.198700 5 C s 39 23.022781 2 C s
155 20.969069 6 C s 68 -20.119089 3 C s
69 12.466196 3 C px 14 11.712450 1 C s
156 11.035575 6 C px 12 10.892280 1 C py
Vector 166 Occ=0.000000D+00 E= 1.161059D+00
MO Center= 1.4D-01, 3.6D-01, -3.3D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 24.026009 2 C s 155 24.006653 6 C s
97 23.802741 4 C s 68 -20.636449 3 C s
69 20.024143 3 C px 126 -18.797408 5 C s
10 -17.162838 1 C s 221 -14.666147 8 C s
99 12.611512 4 C py 41 -11.125817 2 C py
Vector 167 Occ=0.000000D+00 E= 1.171565D+00
MO Center= 8.7D-01, 5.3D-01, -5.7D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.514445 2 C s 126 -11.682186 5 C s
72 -8.072248 3 C s 130 7.026844 5 C s
98 -6.302320 4 C px 41 -6.203301 2 C py
70 -6.132334 3 C py 68 -5.733920 3 C s
69 4.654584 3 C px 10 -4.466444 1 C s
Vector 168 Occ=0.000000D+00 E= 1.185167D+00
MO Center= 4.7D-01, 2.2D-01, -9.3D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.738418 5 C s 98 5.588594 4 C px
10 -4.521918 1 C s 157 4.384855 6 C py
14 2.833066 1 C s 222 2.725483 8 C px
72 -2.496237 3 C s 99 2.490470 4 C py
127 2.318752 5 C px 279 -2.313906 10 O s
Vector 169 Occ=0.000000D+00 E= 1.191931D+00
MO Center= 4.7D-01, 2.8D-01, -4.6D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 24.100889 5 C s 68 18.555923 3 C s
97 -17.913240 4 C s 39 -17.385059 2 C s
72 15.597949 3 C s 10 14.572305 1 C s
155 -13.397953 6 C s 221 -9.562704 8 C s
128 7.897070 5 C py 41 7.411393 2 C py
Vector 170 Occ=0.000000D+00 E= 1.203174D+00
MO Center= 1.1D+00, 7.6D-01, -5.2D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 23.255064 3 C s 155 -20.611313 6 C s
10 20.282648 1 C s 126 13.709238 5 C s
97 -9.980200 4 C s 39 -9.643770 2 C s
156 -9.111527 6 C px 221 -8.206629 8 C s
222 7.151078 8 C px 128 6.962293 5 C py
Vector 171 Occ=0.000000D+00 E= 1.224459D+00
MO Center= 8.7D-01, 7.9D-01, -1.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -8.954902 8 C s 72 8.369260 3 C s
250 -8.125355 9 O s 159 5.777345 6 C s
14 -5.682017 1 C s 126 -4.702704 5 C s
161 4.599364 6 C py 131 -4.538388 5 C px
43 -4.179117 2 C s 68 -4.137462 3 C s
Vector 172 Occ=0.000000D+00 E= 1.237563D+00
MO Center= 7.3D-01, 4.1D-01, -3.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.449201 3 C s 130 -9.643199 5 C s
221 -7.915665 8 C s 39 -6.225290 2 C s
131 -5.773144 5 C px 126 5.689449 5 C s
14 -5.373786 1 C s 11 5.195465 1 C px
10 4.860551 1 C s 225 -4.855773 8 C s
Vector 173 Occ=0.000000D+00 E= 1.251841D+00
MO Center= -1.9D-02, 5.6D-01, -7.8D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.886899 6 C s 39 -7.297005 2 C s
14 5.606448 1 C s 221 4.010186 8 C s
72 -3.623097 3 C s 11 3.597417 1 C px
43 3.568705 2 C s 132 -3.282558 5 C py
156 3.042031 6 C px 159 -2.878704 6 C s
Vector 174 Occ=0.000000D+00 E= 1.284850D+00
MO Center= -2.6D-02, 1.0D+00, -5.7D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.537031 6 C s 225 -13.329874 8 C s
43 -10.195061 2 C s 11 -9.137294 1 C px
39 8.956576 2 C s 15 8.395379 1 C px
40 -8.073157 2 C px 44 7.090135 2 C px
16 6.836453 1 C py 73 6.670642 3 C px
Vector 175 Occ=0.000000D+00 E= 1.286822D+00
MO Center= -1.1D+00, 8.4D-01, 8.8D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 15.755742 5 C s 130 -10.020973 5 C s
10 -7.176693 1 C s 14 6.678800 1 C s
72 6.006709 3 C s 157 5.418176 6 C py
97 -5.338782 4 C s 128 4.485257 5 C py
221 -3.635992 8 C s 39 3.479154 2 C s
Vector 176 Occ=0.000000D+00 E= 1.300701D+00
MO Center= 1.4D-01, 8.0D-01, -1.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -16.950313 3 C s 68 15.764357 3 C s
97 -11.745775 4 C s 14 10.787771 1 C s
10 -6.561113 1 C s 221 5.783662 8 C s
250 -5.720844 9 O s 99 -5.333563 4 C py
39 -5.294700 2 C s 102 5.313893 4 C px
Vector 177 Occ=0.000000D+00 E= 1.308842D+00
MO Center= -1.2D-01, 9.1D-01, -6.8D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.253450 3 C s 221 -10.018873 8 C s
97 -5.537736 4 C s 130 4.840219 5 C s
72 -4.629880 3 C s 10 4.293875 1 C s
157 -4.267452 6 C py 12 -3.694912 1 C py
222 2.707443 8 C px 127 2.577178 5 C px
Vector 178 Occ=0.000000D+00 E= 1.318152D+00
MO Center= -5.5D-02, 1.2D+00, 1.3D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 17.027393 1 C s 72 12.074199 3 C s
14 -10.003689 1 C s 40 8.905834 2 C px
39 -5.998950 2 C s 45 5.628033 2 C py
11 5.036528 1 C px 68 -5.029286 3 C s
15 -4.053628 1 C px 44 -4.032068 2 C px
Vector 179 Occ=0.000000D+00 E= 1.329777D+00
MO Center= -2.2D-02, 6.0D-01, 7.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.999960 3 C s 221 -6.373374 8 C s
10 -6.282175 1 C s 14 4.723198 1 C s
126 4.634513 5 C s 130 -4.516477 5 C s
157 4.484449 6 C py 127 -4.243037 5 C px
155 -3.375441 6 C s 128 2.887108 5 C py
Vector 180 Occ=0.000000D+00 E= 1.335925D+00
MO Center= 7.0D-02, 3.9D-01, 1.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.943175 5 C s 72 8.373605 3 C s
68 -7.152255 3 C s 69 -6.110748 3 C px
130 -5.906251 5 C s 155 -5.440009 6 C s
225 -4.496002 8 C s 97 -4.183454 4 C s
98 4.015028 4 C px 222 -3.415410 8 C px
Vector 181 Occ=0.000000D+00 E= 1.339789D+00
MO Center= -9.9D-01, 1.5D-01, 1.4D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.447980 5 C s 68 -7.603740 3 C s
97 -7.311365 4 C s 39 6.271171 2 C s
132 6.127784 5 C py 196 5.704582 7 Cl s
155 -4.972790 6 C s 98 4.398994 4 C px
127 4.323413 5 C px 69 4.125694 3 C px
Vector 182 Occ=0.000000D+00 E= 1.352291D+00
MO Center= -5.7D-01, 7.2D-02, 1.6D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.349926 5 C s 72 11.906791 3 C s
68 -10.895525 3 C s 225 -7.835979 8 C s
130 -7.437155 5 C s 39 6.757969 2 C s
132 -6.356584 5 C py 196 -6.215541 7 Cl s
73 4.932921 3 C px 97 4.314050 4 C s
Vector 183 Occ=0.000000D+00 E= 1.374124D+00
MO Center= -2.4D-01, 2.1D-01, 4.3D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 14.009190 3 C s 97 -12.109645 4 C s
14 -7.964466 1 C s 225 7.768087 8 C s
126 6.683683 5 C s 39 -6.568273 2 C s
159 -6.389881 6 C s 127 5.979553 5 C px
44 -5.275144 2 C px 98 5.171947 4 C px
Vector 184 Occ=0.000000D+00 E= 1.377956D+00
MO Center= -7.0D-02, 3.9D-01, -9.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.952760 6 C s 39 9.460611 2 C s
97 -8.014183 4 C s 221 7.544891 8 C s
250 -5.836319 9 O s 10 -5.645691 1 C s
127 4.647775 5 C px 68 -4.269284 3 C s
223 -3.648462 8 C py 11 -3.525846 1 C px
Vector 185 Occ=0.000000D+00 E= 1.392749D+00
MO Center= -5.9D-01, 1.1D+00, -7.2D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.409698 4 C s 39 -12.450420 2 C s
155 -10.532045 6 C s 10 9.001033 1 C s
250 -5.389414 9 O s 11 5.036676 1 C px
127 -4.988010 5 C px 15 4.138596 1 C px
16 -3.832820 1 C py 221 3.828861 8 C s
Vector 186 Occ=0.000000D+00 E= 1.416109D+00
MO Center= 1.1D+00, 1.2D+00, 2.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -8.550011 5 C s 10 7.973933 1 C s
14 6.055335 1 C s 40 5.650932 2 C px
97 -5.586749 4 C s 221 -5.335370 8 C s
159 -5.172499 6 C s 11 5.014918 1 C px
161 -5.011207 6 C py 68 4.577815 3 C s
Vector 187 Occ=0.000000D+00 E= 1.427256D+00
MO Center= -3.1D-01, 1.2D+00, 1.2D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.421155 3 C s 155 -15.799904 6 C s
130 -13.814310 5 C s 39 12.096504 2 C s
225 -9.742791 8 C s 73 7.137292 3 C px
159 6.896590 6 C s 102 -5.532796 4 C px
196 5.497907 7 Cl s 45 5.450387 2 C py
Vector 188 Occ=0.000000D+00 E= 1.430085D+00
MO Center= -4.8D-01, 5.4D-01, -3.9D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 22.538220 5 C s 10 20.352357 1 C s
97 -20.187342 4 C s 68 19.649444 3 C s
155 -17.760114 6 C s 39 -17.026649 2 C s
156 -6.682701 6 C px 41 6.141467 2 C py
12 -5.618872 1 C py 69 -5.406310 3 C px
Vector 189 Occ=0.000000D+00 E= 1.451824D+00
MO Center= 3.3D-01, 3.8D-01, -5.4D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 19.060810 3 C py 97 11.428672 4 C s
40 -11.162171 2 C px 99 10.578431 4 C py
39 -10.182975 2 C s 157 -10.209413 6 C py
126 -10.048001 5 C s 98 9.083342 4 C px
127 8.553148 5 C px 128 -7.517341 5 C py
Vector 190 Occ=0.000000D+00 E= 1.471098D+00
MO Center= 3.5D-01, 4.7D-01, -2.7D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.087919 3 C s 155 -10.254414 6 C s
225 -9.677601 8 C s 130 -7.819394 5 C s
68 -6.432394 3 C s 159 5.737863 6 C s
39 4.928518 2 C s 73 4.328525 3 C px
160 4.347295 6 C px 43 -4.107442 2 C s
Vector 191 Occ=0.000000D+00 E= 1.507323D+00
MO Center= -5.4D-02, 3.0D-01, -9.8D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 18.676496 4 C s 68 -16.965581 3 C s
39 16.552263 2 C s 155 16.569326 6 C s
126 -16.469549 5 C s 10 -15.284861 1 C s
127 -3.849468 5 C px 12 3.760976 1 C py
14 -3.706832 1 C s 73 -3.468625 3 C px
Vector 192 Occ=0.000000D+00 E= 1.512316D+00
MO Center= -1.5D-01, 5.6D-01, 4.7D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.656214 3 C s 97 -8.802988 4 C s
14 8.375953 1 C s 72 -6.587622 3 C s
126 5.878147 5 C s 16 -4.444865 1 C py
132 -4.179909 5 C py 70 -4.098871 3 C py
11 4.010260 1 C px 39 -3.802025 2 C s
Vector 193 Occ=0.000000D+00 E= 1.525726D+00
MO Center= -9.6D-01, 1.2D+00, 6.8D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.991586 1 C s 10 -11.634574 1 C s
72 -11.626026 3 C s 130 -10.446128 5 C s
97 -9.979282 4 C s 16 -7.973675 1 C py
74 -7.009548 3 C py 103 6.863924 4 C py
39 6.118222 2 C s 131 5.949259 5 C px
Vector 194 Occ=0.000000D+00 E= 1.563188D+00
MO Center= 1.4D+00, 3.3D-01, -2.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.859607 3 C s 39 -14.697506 2 C s
97 -11.034283 4 C s 10 10.622331 1 C s
126 10.222561 5 C s 221 -8.942845 8 C s
155 -7.258184 6 C s 14 -6.368635 1 C s
69 -5.373781 3 C px 99 -5.024059 4 C py
Vector 195 Occ=0.000000D+00 E= 1.598180D+00
MO Center= 1.3D+00, 1.1D+00, 9.9D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 7.372129 8 C s 283 -4.925306 10 O s
68 -4.289822 3 C s 69 4.024995 3 C px
130 3.463839 5 C s 41 -3.422010 2 C py
235 -3.420523 8 C dxx 225 3.369303 8 C s
222 3.313578 8 C px 217 -3.148770 8 C s
Vector 196 Occ=0.000000D+00 E= 1.652160D+00
MO Center= 8.7D-01, 6.7D-01, -1.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.899802 3 C s 72 -5.087851 3 C s
97 -4.762907 4 C s 225 4.134363 8 C s
10 4.040266 1 C s 39 -4.015973 2 C s
159 -3.223317 6 C s 99 -3.113713 4 C py
70 -3.086672 3 C py 43 2.744381 2 C s
Vector 197 Occ=0.000000D+00 E= 1.657807D+00
MO Center= -2.7D-01, 7.1D-01, -2.9D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.632175 3 C s 130 -11.225107 5 C s
160 5.435408 6 C px 225 -5.446653 8 C s
45 5.260552 2 C py 68 4.091789 3 C s
131 -3.642839 5 C px 102 -3.545166 4 C px
41 3.372584 2 C py 311 -3.321970 12 H s
Vector 198 Occ=0.000000D+00 E= 1.673457D+00
MO Center= 6.5D-01, 5.9D-01, -3.5D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.118844 2 C s 130 -5.801420 5 C s
14 5.421484 1 C s 70 -4.843756 3 C py
98 -4.744461 4 C px 69 3.944578 3 C px
10 -3.719676 1 C s 155 3.629250 6 C s
126 -3.373078 5 C s 127 -3.348487 5 C px
Vector 199 Occ=0.000000D+00 E= 1.695135D+00
MO Center= -1.4D-01, 2.4D-01, -1.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.334948 3 C s 14 -7.427278 1 C s
155 -5.664136 6 C s 99 -4.348182 4 C py
103 -4.073508 4 C py 68 3.598363 3 C s
70 -3.602846 3 C py 131 -3.565007 5 C px
321 -3.401161 13 H s 160 3.199930 6 C px
Vector 200 Occ=0.000000D+00 E= 1.754657D+00
MO Center= 1.9D+00, 9.9D-01, 2.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.032160 3 C s 97 -5.051314 4 C s
39 -3.793959 2 C s 10 3.670819 1 C s
155 -3.679173 6 C s 126 3.293355 5 C s
99 -2.590489 4 C py 70 -2.265015 3 C py
40 2.086838 2 C px 83 -2.082502 3 C dxy
Vector 201 Occ=0.000000D+00 E= 1.792033D+00
MO Center= -1.7D+00, -1.8D+00, 1.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 14.838293 7 Cl s 196 -14.722583 7 Cl s
97 8.429526 4 C s 155 8.360156 6 C s
126 -7.449065 5 C s 132 -7.397649 5 C py
43 6.533379 2 C s 225 5.276101 8 C s
10 -5.004855 1 C s 209 -4.908401 7 Cl dyy
Vector 202 Occ=0.000000D+00 E= 1.811807D+00
MO Center= -3.2D-01, -1.9D-01, 4.4D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.191126 3 C s 170 -3.199413 6 C dxy
141 3.007800 5 C dxy 97 2.969454 4 C s
196 -2.967497 7 Cl s 14 -2.667351 1 C s
112 2.664750 4 C dxy 114 2.271907 4 C dyy
68 -2.260510 3 C s 11 2.245704 1 C px
Vector 203 Occ=0.000000D+00 E= 1.845013D+00
MO Center= 2.2D+00, 3.8D-01, -3.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 3.053172 8 C s 235 -2.909869 8 C dxx
250 2.674652 9 O s 14 -2.611548 1 C s
127 -2.588629 5 C px 98 -2.335642 4 C px
217 -2.271835 8 C s 239 -2.052042 8 C dyz
159 -2.011248 6 C s 238 -1.940952 8 C dyy
Vector 204 Occ=0.000000D+00 E= 1.918728D+00
MO Center= -4.7D-01, 4.1D-01, 6.0D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.490974 3 C py 97 4.682141 4 C s
155 -4.632961 6 C s 10 3.972736 1 C s
12 -3.655997 1 C py 14 -3.379734 1 C s
157 -3.282942 6 C py 83 2.871094 3 C dxy
99 2.815806 4 C py 40 -2.647548 2 C px
Vector 205 Occ=0.000000D+00 E= 1.959911D+00
MO Center= -2.0D-02, 3.1D-01, 3.9D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.970261 2 C s 130 -4.081864 5 C s
114 3.738096 4 C dyy 320 -3.694785 13 H s
10 -3.637262 1 C s 169 3.260874 6 C dxx
27 -3.103777 1 C dyy 330 -3.081938 14 H s
69 2.949113 3 C px 112 -2.915975 4 C dxy
Vector 206 Occ=0.000000D+00 E= 1.972176D+00
MO Center= -1.1D+00, 1.0D+00, -2.8D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.503114 1 C s 39 -7.507007 2 C s
25 4.786516 1 C dxy 54 4.789308 2 C dxy
155 -4.606740 6 C s 40 3.498980 2 C px
170 3.455926 6 C dxy 196 2.993218 7 Cl s
69 -2.852903 3 C px 180 -2.805210 7 Cl s
Vector 207 Occ=0.000000D+00 E= 1.981909D+00
MO Center= -1.3D-01, 4.1D-01, -3.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -6.202996 7 Cl s 180 5.735415 7 Cl s
97 -4.436437 4 C s 126 4.329936 5 C s
43 4.100527 2 C s 132 -3.553026 5 C py
155 -3.365435 6 C s 10 3.207318 1 C s
172 -2.809797 6 C dyy 128 2.544797 5 C py
Vector 208 Occ=0.000000D+00 E= 2.003654D+00
MO Center= -5.0D-02, -4.8D-02, 1.0D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.681367 3 C s 320 5.397529 13 H s
169 -5.288771 6 C dxx 330 4.864570 14 H s
72 4.771239 3 C s 112 4.642630 4 C dxy
111 -4.544361 4 C dxx 196 -4.466996 7 Cl s
141 4.271064 5 C dxy 93 -4.160975 4 C s
Vector 209 Occ=0.000000D+00 E= 2.038917D+00
MO Center= 1.8D+00, 4.8D-01, -8.7D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 3.081063 8 C s 159 -2.755777 6 C s
196 -2.578817 7 Cl s 43 2.503644 2 C s
126 2.491741 5 C s 180 2.441327 7 Cl s
237 -2.088883 8 C dxz 72 -1.931788 3 C s
10 1.840236 1 C s 68 1.797662 3 C s
Vector 210 Occ=0.000000D+00 E= 2.099723D+00
MO Center= -5.7D-01, 1.5D-01, 6.4D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.734567 5 C s 155 -7.781316 6 C s
10 7.529141 1 C s 97 -6.607471 4 C s
141 -6.266402 5 C dxy 39 -5.985498 2 C s
156 -5.307369 6 C px 330 -5.263017 14 H s
35 -5.082756 2 C s 69 -4.937339 3 C px
Vector 211 Occ=0.000000D+00 E= 2.163624D+00
MO Center= 8.9D-01, 6.4D-01, -1.2D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 -6.729105 4 C dxy 54 6.668226 2 C dxy
68 5.767557 3 C s 25 5.539496 1 C dxy
310 -5.463940 12 H s 39 -5.344819 2 C s
72 -5.087382 3 C s 225 4.967252 8 C s
82 -4.862698 3 C dxx 10 4.651694 1 C s
Vector 212 Occ=0.000000D+00 E= 2.216177D+00
MO Center= 1.3D+00, 4.9D-01, -1.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.300480 3 C s 85 -4.730712 3 C dyy
112 4.725363 4 C dxy 69 4.447856 3 C px
6 -3.958872 1 C s 97 3.972699 4 C s
221 -3.925695 8 C s 53 3.437177 2 C dxx
39 3.309241 2 C s 35 3.128564 2 C s
Vector 213 Occ=0.000000D+00 E= 2.232414D+00
MO Center= 2.7D-01, 7.7D-01, 3.0D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 9.325227 11 H s 25 8.621823 1 C dxy
10 7.461820 1 C s 27 -7.227969 1 C dyy
169 6.719811 6 C dxx 6 -6.489405 1 C s
310 -6.351314 12 H s 330 -6.318423 14 H s
54 5.922153 2 C dxy 39 -5.412201 2 C s
Vector 214 Occ=0.000000D+00 E= 2.260636D+00
MO Center= -1.9D+00, -2.2D+00, 1.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -2.089603 7 Cl pz 189 1.908672 7 Cl pz
195 1.226522 7 Cl pz 300 -1.109392 11 H s
25 -1.087689 1 C dxy 10 -1.016941 1 C s
130 -0.936098 5 C s 169 -0.814263 6 C dxx
330 0.799140 14 H s 72 0.794673 3 C s
Vector 215 Occ=0.000000D+00 E= 2.269752D+00
MO Center= 1.9D+00, 1.3D+00, 4.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 6.805996 15 H s 25 5.106447 1 C dxy
68 -4.819630 3 C s 300 4.615498 11 H s
10 4.031974 1 C s 222 -3.934588 8 C px
69 -3.761773 3 C px 14 -3.595690 1 C s
279 -3.510668 10 O s 54 3.481555 2 C dxy
Vector 216 Occ=0.000000D+00 E= 2.334018D+00
MO Center= 1.3D+00, 3.5D-01, 2.4D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 9.430796 10 O s 280 -4.181543 10 O px
340 -4.169069 15 H s 83 2.824748 3 C dxy
217 -2.607208 8 C s 236 2.521460 8 C dxy
238 -2.405730 8 C dyy 69 2.350071 3 C px
239 -2.218499 8 C dyz 114 -2.153495 4 C dyy
Vector 217 Occ=0.000000D+00 E= 2.351297D+00
MO Center= -1.5D+00, -1.9D+00, 8.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 3.184695 10 O s 202 -1.574234 7 Cl dxz
280 -1.444867 10 O px 340 -1.409700 15 H s
130 1.376339 5 C s 236 1.256256 8 C dxy
83 1.236683 3 C dxy 208 1.044067 7 Cl dxz
14 -1.009492 1 C s 225 1.013842 8 C s
Vector 218 Occ=0.000000D+00 E= 2.379415D+00
MO Center= 1.3D+00, 7.7D-01, 1.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.921513 2 C s 279 7.612697 10 O s
310 7.243999 12 H s 10 -6.721653 1 C s
56 -6.682934 2 C dyy 25 -6.255727 1 C dxy
300 -5.985533 11 H s 54 -5.579518 2 C dxy
35 -4.679237 2 C s 82 4.172272 3 C dxx
Vector 219 Occ=0.000000D+00 E= 2.406778D+00
MO Center= -1.3D+00, -1.7D+00, 1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -4.397251 3 C s 300 4.303935 11 H s
25 4.232942 1 C dxy 39 -3.935629 2 C s
169 3.383632 6 C dxx 310 -3.267839 12 H s
330 -3.259523 14 H s 27 -3.166513 1 C dyy
130 3.180284 5 C s 10 3.111388 1 C s
Vector 220 Occ=0.000000D+00 E= 2.419210D+00
MO Center= -1.9D+00, -2.0D+00, 1.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.157724 5 C s 126 3.155544 5 C s
98 3.108695 4 C px 70 2.486788 3 C py
161 2.042874 6 C py 25 -1.997946 1 C dxy
300 -1.968208 11 H s 68 -1.897568 3 C s
72 -1.851622 3 C s 279 -1.860218 10 O s
Vector 221 Occ=0.000000D+00 E= 2.479581D+00
MO Center= -2.0D+00, -2.3D+00, 1.4D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 1.719506 7 Cl dyz 210 -1.511259 7 Cl dyz
202 0.822189 7 Cl dxz 208 -0.723009 7 Cl dxz
144 -0.596502 5 C dyz 225 0.577590 8 C s
221 0.508764 8 C s 129 0.479549 5 C pz
72 -0.452869 3 C s 130 0.391017 5 C s
Vector 222 Occ=0.000000D+00 E= 2.560707D+00
MO Center= 2.5D+00, 1.4D-02, -5.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 11.007679 9 O s 217 -4.358724 8 C s
223 3.592580 8 C py 251 -3.387343 9 O px
252 3.311628 9 O py 39 3.187527 2 C s
222 -2.964924 8 C px 72 -2.866432 3 C s
283 -2.796744 10 O s 225 2.742503 8 C s
Vector 223 Occ=0.000000D+00 E= 2.569288D+00
MO Center= 2.3D+00, 7.2D-01, -1.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.126676 3 C s 250 3.041920 9 O s
14 -2.875315 1 C s 44 -2.822503 2 C px
221 -2.604392 8 C s 235 -2.398001 8 C dxx
130 -2.294963 5 C s 159 -2.227566 6 C s
340 -2.218480 15 H s 225 2.011299 8 C s
Vector 224 Occ=0.000000D+00 E= 2.614933D+00
MO Center= -8.2D-01, -3.5D-02, -1.5D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.509799 4 C s 126 -4.011634 5 C s
68 -3.056325 3 C s 250 2.775145 9 O s
10 -2.387523 1 C s 39 2.135810 2 C s
72 -1.907428 3 C s 180 1.679240 7 Cl s
169 -1.388904 6 C dxx 330 1.385319 14 H s
Vector 225 Occ=0.000000D+00 E= 2.618524D+00
MO Center= -1.5D+00, -1.6D+00, 1.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.270472 5 C s 155 -6.493767 6 C s
10 5.423783 1 C s 97 -4.623138 4 C s
180 -4.150022 7 Cl s 39 -3.996295 2 C s
68 4.004411 3 C s 169 3.583111 6 C dxx
330 -3.291246 14 H s 320 -2.646831 13 H s
Vector 226 Occ=0.000000D+00 E= 2.633052D+00
MO Center= -1.5D+00, -1.7D+00, 1.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.529627 4 C s 155 -6.565434 6 C s
127 -5.275082 5 C px 10 3.648416 1 C s
39 -3.006557 2 C s 70 2.325539 3 C py
98 -2.288182 4 C px 128 2.056137 5 C py
68 -1.913555 3 C s 25 1.764875 1 C dxy
Vector 227 Occ=0.000000D+00 E= 2.706624D+00
MO Center= 1.9D+00, 1.2D+00, 3.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.764048 4 C s 279 -2.680081 10 O s
72 -2.430845 3 C s 221 -2.156939 8 C s
225 2.006913 8 C s 159 -1.853432 6 C s
235 1.725918 8 C dxx 283 1.641449 10 O s
222 -1.561468 8 C px 73 -1.479115 3 C px
Vector 228 Occ=0.000000D+00 E= 2.770087D+00
MO Center= -1.3D+00, 5.3D-01, 7.5D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.233732 1 C pz 125 -1.165734 5 C pz
5 -0.914379 1 C pz 121 0.846386 5 C pz
39 -0.840062 2 C s 173 -0.732479 6 C dyz
221 0.728167 8 C s 126 0.705288 5 C s
133 -0.564996 5 C pz 10 0.559097 1 C s
Vector 229 Occ=0.000000D+00 E= 2.790474D+00
MO Center= -1.3D+00, 4.5D-01, 1.5D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 1.406007 6 C pz 150 -1.021050 6 C pz
38 -0.752808 2 C pz 96 -0.697430 4 C pz
283 0.697841 10 O s 73 -0.690436 3 C px
159 -0.681825 6 C s 14 -0.674351 1 C s
40 0.614651 2 C px 142 0.583219 5 C dxz
Vector 230 Occ=0.000000D+00 E= 2.813920D+00
MO Center= -1.5D+00, 6.4D-01, 1.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 5.502561 11 H s 69 3.424641 3 C px
14 3.106541 1 C s 27 -2.825229 1 C dyy
25 2.710207 1 C dxy 141 -2.644049 5 C dxy
159 2.502652 6 C s 6 -2.481080 1 C s
112 -2.451456 4 C dxy 143 -2.383244 5 C dyy
Vector 231 Occ=0.000000D+00 E= 2.858581D+00
MO Center= 2.7D-01, 4.8D-01, 8.7D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 2.242759 12 H s 16 1.385646 1 C py
236 -1.318530 8 C dxy 83 -1.291138 3 C dxy
159 1.280739 6 C s 56 -1.250618 2 C dyy
180 -1.212923 7 Cl s 35 -1.204792 2 C s
237 -1.162276 8 C dxz 320 -1.163711 13 H s
Vector 232 Occ=0.000000D+00 E= 2.878801D+00
MO Center= 8.5D-02, 4.4D-01, -1.4D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 -1.823382 5 C px 180 -1.766542 7 Cl s
330 1.748829 14 H s 97 1.660995 4 C s
310 1.601297 12 H s 169 -1.462238 6 C dxx
141 1.364409 5 C dxy 191 -1.194740 7 Cl py
11 1.132690 1 C px 157 1.111399 6 C py
Vector 233 Occ=0.000000D+00 E= 2.900303D+00
MO Center= -4.7D-01, 1.9D-01, -1.4D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 2.435367 5 C dxy 180 -2.065975 7 Cl s
310 2.069874 12 H s 191 -1.893833 7 Cl py
143 1.795153 5 C dyy 169 -1.592823 6 C dxx
83 1.433368 3 C dxy 41 -1.406637 2 C py
112 1.401864 4 C dxy 128 -1.395918 5 C py
Vector 234 Occ=0.000000D+00 E= 2.920728D+00
MO Center= 1.1D+00, 5.0D-01, -8.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.519296 1 C s 130 -4.196938 5 C s
74 -2.247310 3 C py 70 1.983890 3 C py
16 -1.896629 1 C py 40 -1.862603 2 C px
132 -1.639084 5 C py 161 -1.589237 6 C py
103 1.544372 4 C py 141 1.469695 5 C dxy
Vector 235 Occ=0.000000D+00 E= 2.984747D+00
MO Center= -1.1D+00, 9.1D-01, -6.7D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 5.475776 14 H s 155 5.417198 6 C s
156 4.739600 6 C px 39 -4.262871 2 C s
41 3.762463 2 C py 310 -3.258813 12 H s
69 -3.118291 3 C px 169 -3.013664 6 C dxx
68 2.969359 3 C s 151 -2.839380 6 C s
Vector 236 Occ=0.000000D+00 E= 3.011466D+00
MO Center= -3.6D-01, -3.4D-01, 1.0D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.485831 4 C s 99 4.761897 4 C py
320 4.431802 13 H s 10 3.627549 1 C s
126 -3.354371 5 C s 98 -3.333284 4 C px
93 -2.972228 4 C s 39 -2.602996 2 C s
128 -2.514590 5 C py 68 -2.356067 3 C s
Vector 237 Occ=0.000000D+00 E= 3.020629D+00
MO Center= -2.7D-01, 3.8D-01, -2.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.098573 1 C s 97 2.941483 4 C s
225 -2.647432 8 C s 130 -2.444753 5 C s
320 2.395615 13 H s 73 2.363188 3 C px
159 2.341423 6 C s 14 2.021834 1 C s
72 1.987439 3 C s 102 -1.923225 4 C px
Vector 238 Occ=0.000000D+00 E= 3.055933D+00
MO Center= -2.9D-01, 5.2D-01, 1.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 2.341498 8 C s 283 -2.310960 10 O s
130 1.854731 5 C s 221 1.672959 8 C s
10 1.510334 1 C s 72 -1.498460 3 C s
279 1.482854 10 O s 14 -1.180296 1 C s
68 -1.175825 3 C s 97 1.154707 4 C s
Vector 239 Occ=0.000000D+00 E= 3.098976D+00
MO Center= -3.2D-01, 6.2D-01, 2.5D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.251218 5 C s 39 -1.883964 2 C s
155 -1.733529 6 C s 320 -1.625777 13 H s
10 1.536037 1 C s 112 -1.373114 4 C dxy
128 1.287148 5 C py 141 -1.285875 5 C dxy
114 1.237787 4 C dyy 82 -1.210445 3 C dxx
Vector 240 Occ=0.000000D+00 E= 3.125874D+00
MO Center= -6.2D-01, 5.7D-01, -2.5D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.332139 5 C s 320 -1.127382 13 H s
39 -1.114067 2 C s 67 -0.984267 3 C pz
125 -0.864535 5 C pz 141 -0.849610 5 C dxy
154 0.808657 6 C pz 112 -0.796280 4 C dxy
28 0.784029 1 C dyz 38 0.772665 2 C pz
Vector 241 Occ=0.000000D+00 E= 3.147193D+00
MO Center= 1.8D+00, 5.5D-01, -9.3D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 6.444734 10 O s 250 -5.294931 9 O s
283 -3.604393 10 O s 39 -2.257537 2 C s
225 2.076190 8 C s 254 2.041438 9 O s
298 -1.803744 10 O dzz 293 -1.758259 10 O dxx
269 1.726804 9 O dzz 227 1.716837 8 C py
Vector 242 Occ=0.000000D+00 E= 3.168837D+00
MO Center= 8.4D-01, 1.7D-01, -3.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 6.872449 9 O s 97 -3.912671 4 C s
225 3.631635 8 C s 126 3.316652 5 C s
159 -2.881096 6 C s 68 2.773209 3 C s
69 -2.649947 3 C px 43 2.379114 2 C s
254 -1.980281 9 O s 264 -1.863727 9 O dxx
Vector 243 Occ=0.000000D+00 E= 3.195593D+00
MO Center= -3.3D-01, 2.6D-01, -6.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.913318 5 C s 97 -3.910018 4 C s
250 -3.439553 9 O s 69 -2.886119 3 C px
300 -2.865542 11 H s 99 -2.698616 4 C py
225 -2.513923 8 C s 68 2.498256 3 C s
10 2.086796 1 C s 128 1.766216 5 C py
Vector 244 Occ=0.000000D+00 E= 3.199395D+00
MO Center= 1.3D+00, 7.5D-01, 1.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 3.937840 10 O s 97 3.191311 4 C s
283 -2.722149 10 O s 225 2.514064 8 C s
72 -2.498532 3 C s 221 2.372530 8 C s
127 -2.236536 5 C px 10 -1.833981 1 C s
159 -1.594873 6 C s 341 1.497524 15 H s
Vector 245 Occ=0.000000D+00 E= 3.217842D+00
MO Center= -6.0D-01, 4.0D-01, -5.6D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.414455 6 C s 97 5.851179 4 C s
10 -5.287932 1 C s 39 5.278968 2 C s
68 -3.250823 3 C s 69 3.125213 3 C px
41 -2.433864 2 C py 130 -2.371448 5 C s
12 2.253847 1 C py 99 2.207356 4 C py
Vector 246 Occ=0.000000D+00 E= 3.249841D+00
MO Center= 2.2D-01, 6.2D-01, -5.5D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.337279 4 C s 10 -2.530315 1 C s
225 -1.816152 8 C s 310 1.526072 12 H s
72 1.516329 3 C s 155 -1.506343 6 C s
126 1.463881 5 C s 41 -1.410282 2 C py
157 1.400528 6 C py 127 -1.385873 5 C px
Vector 247 Occ=0.000000D+00 E= 3.288389D+00
MO Center= -3.7D-01, 9.1D-01, -1.3D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.078669 3 C s 97 -2.295395 4 C s
10 1.937266 1 C s 279 1.794190 10 O s
69 -1.345287 3 C px 126 -1.343069 5 C s
99 -1.234900 4 C py 310 -1.205050 12 H s
130 1.154883 5 C s 41 1.146508 2 C py
Vector 248 Occ=0.000000D+00 E= 3.294292D+00
MO Center= -2.5D-01, 1.8D-01, -4.4D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.517876 1 C s 97 -1.527314 4 C s
221 -1.215730 8 C s 310 -1.050084 12 H s
157 -1.005652 6 C py 72 0.977423 3 C s
41 0.916724 2 C py 40 0.874613 2 C px
68 0.852520 3 C s 14 -0.828146 1 C s
Vector 249 Occ=0.000000D+00 E= 3.313807D+00
MO Center= -3.5D-01, 4.7D-01, -2.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.712903 1 C s 72 3.899503 3 C s
97 -3.879804 4 C s 14 -3.192258 1 C s
68 2.825184 3 C s 221 -2.711619 8 C s
16 2.260983 1 C py 155 -1.833821 6 C s
99 -1.762918 4 C py 93 1.522887 4 C s
Vector 250 Occ=0.000000D+00 E= 3.335966D+00
MO Center= -5.5D-01, 3.5D-01, -1.6D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.052763 3 C s 72 -3.298391 3 C s
126 -2.658248 5 C s 279 2.546320 10 O s
10 -1.984144 1 C s 130 1.656764 5 C s
155 -1.506037 6 C s 330 1.358861 14 H s
39 1.256557 2 C s 14 1.164609 1 C s
Vector 251 Occ=0.000000D+00 E= 3.341816D+00
MO Center= -7.6D-01, 8.7D-01, -2.7D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -7.658223 4 C s 10 7.162526 1 C s
130 5.185243 5 C s 72 -4.294329 3 C s
155 -4.056021 6 C s 70 -3.772383 3 C py
68 2.866334 3 C s 156 -2.777256 6 C px
99 -2.643366 4 C py 39 2.445019 2 C s
Vector 252 Occ=0.000000D+00 E= 3.345934D+00
MO Center= -5.3D-01, 5.2D-01, -1.8D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.586449 1 C s 39 -5.443320 2 C s
126 4.940946 5 C s 72 3.892705 3 C s
97 -3.597183 4 C s 68 -3.049842 3 C s
330 -2.754083 14 H s 11 2.675793 1 C px
156 -2.400750 6 C px 6 -2.070143 1 C s
Vector 253 Occ=0.000000D+00 E= 3.359313D+00
MO Center= 8.8D-02, 6.2D-01, -5.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.516456 2 C s 68 -8.470262 3 C s
155 7.319716 6 C s 10 -5.082326 1 C s
126 -4.574846 5 C s 41 -3.889337 2 C py
12 3.341876 1 C py 300 -2.671827 11 H s
72 -2.645478 3 C s 99 2.608225 4 C py
Vector 254 Occ=0.000000D+00 E= 3.401529D+00
MO Center= -8.1D-01, 5.6D-01, -1.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.272984 6 C s 72 4.941520 3 C s
10 -4.556710 1 C s 156 4.129003 6 C px
39 3.493598 2 C s 330 3.093342 14 H s
160 2.869266 6 C px 126 -2.835276 5 C s
69 -2.753781 3 C px 151 -2.677043 6 C s
Vector 255 Occ=0.000000D+00 E= 3.409740D+00
MO Center= 2.5D-01, 7.2D-01, -6.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.986551 1 C s 39 -5.231204 2 C s
68 5.215823 3 C s 155 -4.374401 6 C s
12 -2.403338 1 C py 126 2.371776 5 C s
41 2.155794 2 C py 221 -2.006013 8 C s
310 -1.966376 12 H s 156 -1.919157 6 C px
Vector 256 Occ=0.000000D+00 E= 3.442988D+00
MO Center= 2.0D-01, 5.6D-01, -5.1D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.599109 5 C s 155 -3.982643 6 C s
221 -3.606983 8 C s 97 -3.439780 4 C s
68 2.802685 3 C s 279 -2.232411 10 O s
128 1.993946 5 C py 156 -1.912248 6 C px
320 -1.807251 13 H s 98 1.638650 4 C px
Vector 257 Occ=0.000000D+00 E= 3.445888D+00
MO Center= -1.6D-01, 4.9D-01, -3.3D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.327316 2 C s 10 -6.437851 1 C s
68 -5.849148 3 C s 155 5.687132 6 C s
126 -3.628818 5 C s 12 3.515696 1 C py
221 2.924704 8 C s 41 -2.780675 2 C py
156 2.738483 6 C px 35 -2.253640 2 C s
Vector 258 Occ=0.000000D+00 E= 3.465426D+00
MO Center= 4.1D-01, 4.6D-01, 6.6D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.832745 4 C s 279 4.735569 10 O s
126 -4.167565 5 C s 70 3.815951 3 C py
155 2.977248 6 C s 72 -2.693316 3 C s
99 2.647583 4 C py 223 -2.612597 8 C py
14 2.499970 1 C s 128 -2.047520 5 C py
Vector 259 Occ=0.000000D+00 E= 3.472454D+00
MO Center= 5.5D-02, 7.3D-01, -4.8D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.620840 1 C s 155 -5.139075 6 C s
130 -4.787400 5 C s 68 4.413772 3 C s
126 3.941689 5 C s 12 -3.882027 1 C py
10 3.723032 1 C s 132 -3.697747 5 C py
97 -3.645257 4 C s 54 -3.410135 2 C dxy
Vector 260 Occ=0.000000D+00 E= 3.503528D+00
MO Center= -2.8D-01, 6.5D-01, -3.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.846789 3 C s 155 -4.147729 6 C s
10 3.940776 1 C s 130 -3.507088 5 C s
14 -3.064902 1 C s 221 -2.966817 8 C s
68 2.697477 3 C s 126 2.328678 5 C s
225 -2.171969 8 C s 279 2.175796 10 O s
Vector 261 Occ=0.000000D+00 E= 3.528737D+00
MO Center= -1.2D-01, 4.9D-01, -5.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.370888 5 C s 155 -5.776444 6 C s
221 -5.067210 8 C s 68 4.408509 3 C s
97 -3.732925 4 C s 128 3.632092 5 C py
156 -2.899479 6 C px 300 2.289196 11 H s
130 2.213988 5 C s 98 2.170585 4 C px
Vector 262 Occ=0.000000D+00 E= 3.541849D+00
MO Center= -7.4D-01, 9.0D-01, 7.3D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.330670 3 C s 130 -2.258839 5 C s
126 -2.109698 5 C s 70 -1.586126 3 C py
54 -1.486366 2 C dxy 40 1.467370 2 C px
279 -1.471479 10 O s 128 -1.444751 5 C py
221 1.393647 8 C s 225 -1.347581 8 C s
Vector 263 Occ=0.000000D+00 E= 3.559607D+00
MO Center= -4.5D-01, 7.3D-01, 1.4D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.651502 3 C s 97 -1.975832 4 C s
130 -1.702011 5 C s 10 1.611750 1 C s
68 1.469916 3 C s 155 -1.470601 6 C s
45 1.402037 2 C py 221 -1.315520 8 C s
40 1.231362 2 C px 70 -1.197781 3 C py
Vector 264 Occ=0.000000D+00 E= 3.567049D+00
MO Center= -7.7D-02, 3.7D-01, -8.5D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.997183 2 C s 69 4.877590 3 C px
97 4.712020 4 C s 10 -4.017136 1 C s
279 3.628061 10 O s 250 -3.438853 9 O s
68 -3.076262 3 C s 99 2.340136 4 C py
72 -2.273306 3 C s 223 -2.194504 8 C py
Vector 265 Occ=0.000000D+00 E= 3.576999D+00
MO Center= -4.5D-01, 4.3D-01, -1.9D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.247046 4 C s 68 -4.802839 3 C s
39 3.580479 2 C s 126 -3.597542 5 C s
330 3.155847 14 H s 99 2.918306 4 C py
69 2.826556 3 C px 169 -2.146115 6 C dxx
221 -2.142911 8 C s 320 2.006985 13 H s
Vector 266 Occ=0.000000D+00 E= 3.609286D+00
MO Center= -2.0D-01, 3.7D-01, 1.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.493307 2 C s 10 -6.448259 1 C s
68 -6.339634 3 C s 69 6.086015 3 C px
97 5.898833 4 C s 126 -5.139126 5 C s
155 4.256374 6 C s 41 -3.264356 2 C py
99 3.007410 4 C py 300 -2.787053 11 H s
Vector 267 Occ=0.000000D+00 E= 3.614870D+00
MO Center= 1.1D-01, 5.0D-01, -6.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.412089 2 C s 10 -7.485942 1 C s
126 -7.099565 5 C s 68 -6.658913 3 C s
155 6.607672 6 C s 97 6.402843 4 C s
69 5.262040 3 C px 300 -3.692467 11 H s
41 -3.540412 2 C py 279 -3.056560 10 O s
Vector 268 Occ=0.000000D+00 E= 3.658344D+00
MO Center= 9.1D-01, 7.6D-01, -3.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -4.236862 3 C s 39 3.855071 2 C s
72 -3.659628 3 C s 225 2.698137 8 C s
250 2.343657 9 O s 221 -2.202195 8 C s
126 -2.087104 5 C s 222 -2.018992 8 C px
97 1.834379 4 C s 235 1.830296 8 C dxx
Vector 269 Occ=0.000000D+00 E= 3.688650D+00
MO Center= 1.6D-01, 5.8D-01, 6.7D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.496905 6 C s 221 -4.234927 8 C s
10 -3.953557 1 C s 126 -3.867051 5 C s
69 3.573832 3 C px 39 2.600331 2 C s
12 1.859987 1 C py 222 1.837004 8 C px
97 1.812625 4 C s 35 -1.798185 2 C s
Vector 270 Occ=0.000000D+00 E= 3.694507D+00
MO Center= -1.0D-01, 3.7D-01, -3.3D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -3.227812 6 C s 10 3.042695 1 C s
39 -2.593433 2 C s 69 -2.571505 3 C px
320 -2.137071 13 H s 93 2.046739 4 C s
84 1.989096 3 C dxz 111 1.909189 4 C dxx
126 1.904831 5 C s 72 -1.739115 3 C s
Vector 271 Occ=0.000000D+00 E= 3.725580D+00
MO Center= -1.9D-01, 8.0D-01, 3.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 4.888889 8 C s 159 -4.336376 6 C s
130 -3.532465 5 C s 43 3.236390 2 C s
15 -3.208918 1 C px 161 -2.641509 6 C py
11 2.557420 1 C px 16 -2.378111 1 C py
44 -2.388064 2 C px 69 2.009576 3 C px
Vector 272 Occ=0.000000D+00 E= 3.737369D+00
MO Center= -5.9D-01, 6.9D-01, -3.6D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.316449 2 C s 155 8.353711 6 C s
68 -7.563725 3 C s 126 -6.965680 5 C s
10 -6.663755 1 C s 97 6.502523 4 C s
41 -5.454298 2 C py 69 5.477153 3 C px
14 -4.478832 1 C s 156 3.715717 6 C px
Vector 273 Occ=0.000000D+00 E= 3.743562D+00
MO Center= 3.0D-01, 6.6D-01, -2.3D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.014149 5 C s 300 -3.002245 11 H s
70 2.846626 3 C py 310 2.787424 12 H s
14 2.278085 1 C s 97 2.250393 4 C s
56 -2.200316 2 C dyy 35 -2.144639 2 C s
25 -2.083306 1 C dxy 279 1.997720 10 O s
Vector 274 Occ=0.000000D+00 E= 3.763198D+00
MO Center= 3.1D-01, 5.0D-01, -4.6D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.224034 1 C s 72 -3.612188 3 C s
44 2.943566 2 C px 221 -2.488555 8 C s
126 -2.433021 5 C s 56 -2.088183 2 C dyy
225 -2.029944 8 C s 35 -1.973307 2 C s
159 1.923634 6 C s 127 -1.873492 5 C px
Vector 275 Occ=0.000000D+00 E= 3.805525D+00
MO Center= 1.5D+00, 1.7D+00, 6.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.319715 6 C s 39 3.172786 2 C s
126 -3.115137 5 C s 97 2.515524 4 C s
69 2.318914 3 C px 10 -2.268200 1 C s
98 -1.973300 4 C px 221 -1.848543 8 C s
41 -1.813014 2 C py 85 1.639941 3 C dyy
Vector 276 Occ=0.000000D+00 E= 3.864812D+00
MO Center= 9.3D-01, 6.8D-01, -2.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.532602 4 C s 126 -9.481721 5 C s
155 7.774088 6 C s 10 -7.161457 1 C s
68 -6.963680 3 C s 39 5.903718 2 C s
25 5.589094 1 C dxy 54 4.096305 2 C dxy
310 -4.000740 12 H s 56 3.905147 2 C dyy
Vector 277 Occ=0.000000D+00 E= 3.924958D+00
MO Center= -4.8D-01, 7.2D-01, -3.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.576545 5 C s 68 14.283637 3 C s
97 -13.398587 4 C s 39 -11.268990 2 C s
155 -11.221406 6 C s 10 9.523407 1 C s
25 -8.630771 1 C dxy 54 -6.462612 2 C dxy
156 -5.019819 6 C px 112 4.550564 4 C dxy
Vector 278 Occ=0.000000D+00 E= 3.937396D+00
MO Center= -1.6D+00, 1.3D+00, 2.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.990414 3 C s 126 4.536767 5 C s
39 -4.311513 2 C s 97 -3.600406 4 C s
155 -3.535565 6 C s 10 3.196308 1 C s
25 -2.663697 1 C dxy 112 1.968191 4 C dxy
141 1.609839 5 C dxy 156 -1.614775 6 C px
Vector 279 Occ=0.000000D+00 E= 3.949510D+00
MO Center= -2.2D-01, 7.0D-01, -2.8D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.821744 3 C py 83 -2.777937 3 C dxy
170 -2.724541 6 C dxy 159 2.658581 6 C s
225 -2.646905 8 C s 54 2.420392 2 C dxy
40 -2.274281 2 C px 43 -2.080928 2 C s
97 1.918316 4 C s 111 -1.859494 4 C dxx
Vector 280 Occ=0.000000D+00 E= 3.977271D+00
MO Center= -8.2D-01, 1.2D-01, 3.5D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -0.804125 8 C s 14 0.788420 1 C s
225 -0.711374 8 C s 325 -0.713021 13 H pz
171 -0.700281 6 C dxz 335 0.686609 14 H pz
328 0.670926 13 H pz 159 0.663584 6 C s
165 0.648920 6 C dxz 338 -0.639542 14 H pz
Vector 281 Occ=0.000000D+00 E= 3.984914D+00
MO Center= 1.9D-01, 7.2D-02, -8.1D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.112342 2 C px 130 1.073408 5 C s
10 1.040585 1 C s 325 0.837415 13 H pz
70 -0.802721 3 C py 72 -0.748261 3 C s
328 -0.744813 13 H pz 25 0.701187 1 C dxy
83 0.699155 3 C dxy 11 0.695016 1 C px
Vector 282 Occ=0.000000D+00 E= 3.998461D+00
MO Center= -9.0D-01, 1.8D+00, -2.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.234367 6 C s 25 1.181546 1 C dxy
41 -0.980675 2 C py 126 -0.917056 5 C s
300 0.833091 11 H s 69 0.810208 3 C px
70 -0.742483 3 C py 40 0.723896 2 C px
305 0.716303 11 H pz 225 0.709364 8 C s
Vector 283 Occ=0.000000D+00 E= 4.035529D+00
MO Center= -4.7D-03, 7.4D-01, -2.4D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.170154 3 C s 39 -5.339727 2 C s
97 -4.842399 4 C s 72 -4.246792 3 C s
225 2.952508 8 C s 54 2.755692 2 C dxy
130 2.562099 5 C s 112 -2.268764 4 C dxy
320 -2.243283 13 H s 25 2.106139 1 C dxy
Vector 284 Occ=0.000000D+00 E= 4.078501D+00
MO Center= -2.6D-01, 5.8D-01, 8.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.478993 4 C s 68 -7.701341 3 C s
10 -6.821925 1 C s 155 5.833167 6 C s
126 -4.897508 5 C s 39 4.857637 2 C s
300 -3.809831 11 H s 6 3.512031 1 C s
27 3.349193 1 C dyy 82 3.301168 3 C dxx
Vector 285 Occ=0.000000D+00 E= 4.082371D+00
MO Center= -6.7D-01, 1.3D+00, 1.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.868735 6 C s 10 -9.131811 1 C s
126 -8.307678 5 C s 68 -6.254321 3 C s
97 6.107776 4 C s 330 4.889457 14 H s
169 -4.678166 6 C dxx 151 -4.095078 6 C s
156 3.896160 6 C px 300 -3.874425 11 H s
Vector 286 Occ=0.000000D+00 E= 4.095427D+00
MO Center= -1.5D-01, 3.7D-01, -6.7D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.454567 2 C s 97 -4.332877 4 C s
169 -4.095681 6 C dxx 56 -3.984168 2 C dyy
330 3.758906 14 H s 155 3.651853 6 C s
310 3.550659 12 H s 10 -3.322728 1 C s
68 -3.229149 3 C s 35 -3.206221 2 C s
Vector 287 Occ=0.000000D+00 E= 4.114183D+00
MO Center= -5.8D-02, 9.5D-01, 1.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.710257 1 C s 39 -8.617506 2 C s
126 5.210828 5 C s 155 -4.809504 6 C s
72 3.967923 3 C s 310 -3.585966 12 H s
35 3.422097 2 C s 330 3.124527 14 H s
14 -2.965645 1 C s 41 2.838208 2 C py
Vector 288 Occ=0.000000D+00 E= 4.139156D+00
MO Center= -3.7D-01, 9.9D-01, 1.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.877392 5 C s 155 -4.792779 6 C s
93 3.080631 4 C s 122 -3.061324 5 C s
111 2.845943 4 C dxx 35 2.810208 2 C s
320 -2.688456 13 H s 140 -2.618565 5 C dxx
172 2.540030 6 C dyy 151 2.439635 6 C s
Vector 289 Occ=0.000000D+00 E= 4.168152D+00
MO Center= 6.3D-01, 6.2D-01, 1.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 4.200880 3 C dxx 10 3.651972 1 C s
39 -3.394736 2 C s 98 3.118073 4 C px
70 3.052947 3 C py 320 2.634753 13 H s
99 2.558830 4 C py 112 2.369744 4 C dxy
72 2.302159 3 C s 127 2.086571 5 C px
Vector 290 Occ=0.000000D+00 E= 4.185987D+00
MO Center= 6.5D-02, 7.0D-01, 2.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.953074 2 C s 169 -3.843865 6 C dxx
330 3.310950 14 H s 126 -3.006319 5 C s
320 2.981848 13 H s 70 -2.878139 3 C py
114 -2.887949 4 C dyy 143 2.878509 5 C dyy
93 -2.700443 4 C s 151 -2.516255 6 C s
Vector 291 Occ=0.000000D+00 E= 4.211596D+00
MO Center= 1.6D+00, 1.6D+00, 5.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.234852 3 C s 130 -4.038370 5 C s
10 3.279989 1 C s 126 3.065795 5 C s
155 -2.554591 6 C s 6 -2.294049 1 C s
310 -2.209844 12 H s 102 -2.138509 4 C px
225 -2.077139 8 C s 93 1.995509 4 C s
Vector 292 Occ=0.000000D+00 E= 4.272161D+00
MO Center= -1.6D+00, 7.3D-01, 2.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.100299 1 C s 157 -3.811850 6 C py
6 -3.652320 1 C s 24 -3.305038 1 C dxx
169 3.174825 6 C dxx 330 -3.106383 14 H s
151 3.084059 6 C s 300 3.060470 11 H s
35 2.907593 2 C s 112 -2.894522 4 C dxy
Vector 293 Occ=0.000000D+00 E= 4.310450D+00
MO Center= -3.8D-01, 1.7D+00, -4.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 6.157220 2 C px 11 5.682599 1 C px
10 5.080926 1 C s 70 -4.940708 3 C py
157 4.332597 6 C py 159 -3.297155 6 C s
39 -3.271236 2 C s 68 -3.277782 3 C s
225 2.877939 8 C s 126 2.776528 5 C s
Vector 294 Occ=0.000000D+00 E= 4.334149D+00
MO Center= -6.0D-01, 7.4D-01, -8.3D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.119219 2 C s 130 -6.060637 5 C s
10 -5.983551 1 C s 25 5.888374 1 C dxy
54 5.527875 2 C dxy 68 -5.175533 3 C s
310 -5.036602 12 H s 14 4.331116 1 C s
300 3.924918 11 H s 70 -3.281639 3 C py
Vector 295 Occ=0.000000D+00 E= 4.389675D+00
MO Center= -2.7D-01, -6.0D-02, -2.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 6.721714 3 C py 40 -5.400121 2 C px
127 5.229166 5 C px 98 5.102899 4 C px
157 -4.539376 6 C py 99 3.994355 4 C py
68 -3.753728 3 C s 11 -3.659601 1 C px
126 3.219349 5 C s 141 2.679612 5 C dxy
Vector 296 Occ=0.000000D+00 E= 4.476711D+00
MO Center= -2.8D-01, 2.0D-01, -1.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.587267 1 C s 85 4.607877 3 C dyy
112 -4.227269 4 C dxy 172 -4.204095 6 C dyy
35 -3.986392 2 C s 53 -3.984607 2 C dxx
141 -3.849265 5 C dxy 64 3.784256 3 C s
300 -3.687646 11 H s 24 3.664271 1 C dxx
Vector 297 Occ=0.000000D+00 E= 4.521205D+00
MO Center= -7.3D-02, 4.2D-01, -2.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.407645 3 C s 97 -7.535116 4 C s
39 -6.161444 2 C s 112 6.103851 4 C dxy
330 -5.903709 14 H s 72 -4.927278 3 C s
169 4.898406 6 C dxx 300 4.663853 11 H s
85 -4.185752 3 C dyy 320 4.178049 13 H s
Vector 298 Occ=0.000000D+00 E= 4.601400D+00
MO Center= -1.8D+00, -1.9D+00, 1.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 11.680572 7 Cl s 196 -8.459136 7 Cl s
155 6.634280 6 C s 179 6.324486 7 Cl s
97 5.859048 4 C s 126 -5.887855 5 C s
206 -4.476804 7 Cl dxx 209 -4.451915 7 Cl dyy
68 -4.403539 3 C s 211 -4.399415 7 Cl dzz
Vector 299 Occ=0.000000D+00 E= 4.670802D+00
MO Center= -9.4D-01, 1.2D+00, -3.2D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.070922 2 C s 320 2.481876 13 H s
72 -2.197973 3 C s 155 2.172339 6 C s
300 -2.094519 11 H s 10 1.871365 1 C s
68 -1.820662 3 C s 97 -1.782612 4 C s
126 -1.695574 5 C s 112 1.642658 4 C dxy
Vector 300 Occ=0.000000D+00 E= 4.804337D+00
MO Center= -5.8D-01, 3.6D-01, -1.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 3.016672 7 Cl s 72 2.946615 3 C s
310 -2.641293 12 H s 155 -2.558919 6 C s
68 2.527579 3 C s 330 2.511482 14 H s
169 -2.062576 6 C dxx 130 -2.026488 5 C s
112 1.929794 4 C dxy 56 1.870920 2 C dyy
Vector 301 Occ=0.000000D+00 E= 4.926022D+00
MO Center= -4.6D-01, 5.8D-01, -3.6D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.446865 4 C dxy 225 -2.349160 8 C s
97 -2.271962 4 C s 320 2.132605 13 H s
25 -2.004625 1 C dxy 155 -1.938034 6 C s
73 1.865903 3 C px 180 1.819950 7 Cl s
141 1.689755 5 C dxy 159 1.676766 6 C s
Vector 302 Occ=0.000000D+00 E= 5.019711D+00
MO Center= 2.7D+00, 1.6D+00, 4.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.840753 3 C s 14 -5.296656 1 C s
44 -3.743540 2 C px 130 -2.719106 5 C s
15 -2.155722 1 C px 103 -1.935779 4 C py
159 -1.939102 6 C s 102 -1.794130 4 C px
225 1.761400 8 C s 131 -1.636685 5 C px
Vector 303 Occ=0.000000D+00 E= 5.064127D+00
MO Center= 7.0D-01, -7.0D-02, -3.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.960142 5 C s 72 -2.236130 3 C s
102 2.157010 4 C px 10 -1.773837 1 C s
39 1.525338 2 C s 44 1.299241 2 C px
155 1.237023 6 C s 123 -1.225895 5 C px
151 -1.230974 6 C s 160 1.222446 6 C px
Vector 304 Occ=0.000000D+00 E= 5.082542D+00
MO Center= 2.4D-01, 6.3D-01, -2.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.268208 3 C s 130 -3.827502 5 C s
14 -2.218815 1 C s 45 1.774998 2 C py
225 -1.768475 8 C s 102 -1.741912 4 C px
131 -1.638693 5 C px 160 1.612249 6 C px
221 -1.504938 8 C s 151 -1.321214 6 C s
Vector 305 Occ=0.000000D+00 E= 5.091743D+00
MO Center= 9.1D-01, 4.6D-03, -1.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 -2.086179 3 C dxy 72 2.041719 3 C s
14 -1.576935 1 C s 103 -1.542452 4 C py
35 -1.526764 2 C s 70 1.532249 3 C py
66 1.453915 3 C py 95 1.421810 4 C py
37 1.291545 2 C py 141 -1.197461 5 C dxy
Vector 306 Occ=0.000000D+00 E= 5.164569D+00
MO Center= -1.2D+00, 1.5D+00, -4.8D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 4.529198 1 C dxy 169 3.860926 6 C dxx
54 3.839260 2 C dxy 300 3.600711 11 H s
27 -3.366610 1 C dyy 330 -2.996224 14 H s
6 -2.957216 1 C s 310 -2.849126 12 H s
56 2.827548 2 C dyy 97 2.697353 4 C s
Vector 307 Occ=0.000000D+00 E= 5.255540D+00
MO Center= 1.9D+00, 7.1D-02, -5.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.212608 5 C s 222 2.071902 8 C px
68 1.790086 3 C s 69 1.774191 3 C px
25 1.456339 1 C dxy 54 1.371260 2 C dxy
123 1.274479 5 C px 94 1.243659 4 C px
153 -1.246714 6 C py 170 -1.164556 6 C dxy
Vector 308 Occ=0.000000D+00 E= 5.279768D+00
MO Center= 6.2D-02, 4.7D-01, -1.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 3.808014 3 C dxy 66 -2.607213 3 C py
170 2.338602 6 C dxy 36 2.299899 2 C px
153 2.179608 6 C py 7 2.060621 1 C px
123 -2.030332 5 C px 56 1.956316 2 C dyy
94 -1.683705 4 C px 27 -1.573172 1 C dyy
Vector 309 Occ=0.000000D+00 E= 5.579779D+00
MO Center= 2.6D+00, 1.5D+00, 4.0D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.903513 3 C s 221 -1.784217 8 C s
276 1.727909 10 O px 130 -1.356201 5 C s
217 1.361650 8 C s 250 -1.288273 9 O s
238 1.210942 8 C dyy 272 -1.133047 10 O px
239 1.009898 8 C dyz 340 0.987018 15 H s
Vector 310 Occ=0.000000D+00 E= 5.997671D+00
MO Center= 2.6D+00, 1.2D+00, 2.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.573020 3 C s 218 1.517073 8 C px
39 -1.483030 2 C s 221 -1.489762 8 C s
68 1.394819 3 C s 14 -1.352966 1 C s
112 1.221200 4 C dxy 340 -1.223339 15 H s
82 1.205281 3 C dxx 277 1.149307 10 O py
Vector 311 Occ=0.000000D+00 E= 6.353269D+00
MO Center= 2.7D+00, 4.7D-01, -3.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.189448 4 C s 219 2.101569 8 C py
236 2.110965 8 C dxy 217 -1.778704 8 C s
220 1.576971 8 C pz 237 1.484290 8 C dxz
248 1.470182 9 O py 70 1.438630 3 C py
250 1.424091 9 O s 235 -1.121119 8 C dxx
Vector 312 Occ=0.000000D+00 E= 6.787814D+00
MO Center= 2.9D+00, 2.4D-01, -4.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.519623 3 C py 260 -1.252417 9 O dxz
39 -1.170249 2 C s 98 1.039656 4 C px
130 0.977682 5 C s 14 -0.856940 1 C s
127 0.719686 5 C px 266 0.650900 9 O dxz
259 0.600558 9 O dxy 40 -0.596788 2 C px
Vector 313 Occ=0.000000D+00 E= 6.853535D+00
MO Center= 2.8D+00, 1.3D+00, 2.9D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
289 1.278825 10 O dxz 288 -1.115249 10 O dxy
39 0.840710 2 C s 70 -0.807167 3 C py
130 -0.759967 5 C s 294 0.730439 10 O dxy
295 -0.707095 10 O dxz 83 -0.631039 3 C dxy
236 -0.601362 8 C dxy 40 0.501958 2 C px
Vector 314 Occ=0.000000D+00 E= 6.870485D+00
MO Center= 2.9D+00, -8.1D-02, -7.1D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.269617 3 C s 259 -1.116103 9 O dxy
14 -1.042872 1 C s 236 -0.988295 8 C dxy
262 -0.985775 9 O dyz 39 -0.843056 2 C s
250 -0.816066 9 O s 223 -0.802820 8 C py
265 0.796577 9 O dxy 127 -0.778877 5 C px
Vector 315 Occ=0.000000D+00 E= 6.971873D+00
MO Center= 2.8D+00, 1.3D+00, 2.2D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 0.993866 8 C s 159 -0.890471 6 C s
290 -0.864802 10 O dyy 292 0.793077 10 O dzz
70 -0.724322 3 C py 43 0.693825 2 C s
97 -0.675071 4 C s 72 -0.656784 3 C s
296 0.589367 10 O dyy 40 0.583688 2 C px
Vector 316 Occ=0.000000D+00 E= 7.094294D+00
MO Center= 2.9D+00, 1.9D-01, -5.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.153452 3 C px 260 -0.879972 9 O dxz
85 -0.834751 3 C dyy 261 -0.740989 9 O dyy
266 0.699730 9 O dxz 263 0.675746 9 O dzz
288 -0.671463 10 O dxy 72 0.657011 3 C s
259 0.645207 9 O dxy 240 -0.606471 8 C dzz
Vector 317 Occ=0.000000D+00 E= 7.159322D+00
MO Center= 2.8D+00, 1.0D+00, 5.4D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 2.277055 10 O s 236 1.950519 8 C dxy
83 1.399724 3 C dxy 280 -1.167766 10 O px
237 1.077078 8 C dxz 223 -0.987872 8 C py
340 -0.866097 15 H s 217 -0.860726 8 C s
287 -0.848071 10 O dxx 298 -0.749068 10 O dzz
Vector 318 Occ=0.000000D+00 E= 7.217830D+00
MO Center= 2.8D+00, 7.6D-01, -1.2D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 -3.448913 10 O s 250 3.294922 9 O s
223 1.798014 8 C py 224 1.427526 8 C pz
291 1.337118 10 O dyz 297 -1.145432 10 O dyz
236 1.129291 8 C dxy 262 -1.069312 9 O dyz
254 1.059863 9 O s 280 1.043680 10 O px
Vector 319 Occ=0.000000D+00 E= 7.300718D+00
MO Center= 2.9D+00, 5.5D-01, -2.7D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 3.347728 10 O s 250 3.007056 9 O s
72 -2.151381 3 C s 238 -1.914362 8 C dyy
340 -1.791780 15 H s 69 1.760108 3 C px
239 -1.704407 8 C dyz 283 -1.688747 10 O s
280 -1.659623 10 O px 251 -1.473285 9 O px
Vector 320 Occ=0.000000D+00 E= 7.393098D+00
MO Center= 2.8D+00, 9.9D-01, 3.5D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.480855 3 C s 250 -3.466198 9 O s
235 2.742379 8 C dxx 279 -2.606045 10 O s
39 -2.501533 2 C s 225 -2.424515 8 C s
217 2.279738 8 C s 97 -2.128216 4 C s
64 -1.834962 3 C s 221 -1.839159 8 C s
Vector 321 Occ=0.000000D+00 E= 7.479115D+00
MO Center= 2.8D+00, 1.4D+00, 3.0D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 1.840001 15 H s 279 -1.661205 10 O s
294 1.391850 10 O dxy 72 -1.336943 3 C s
222 -1.330594 8 C px 288 -1.275449 10 O dxy
295 1.257940 10 O dxz 289 -1.202526 10 O dxz
235 1.164412 8 C dxx 68 -1.150640 3 C s
Vector 322 Occ=0.000000D+00 E= 8.529303D+00
MO Center= -8.0D-01, 2.9D-01, -1.2D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.409753 5 C s 151 3.135163 6 C s
93 3.063398 4 C s 35 2.763570 2 C s
6 2.681638 1 C s 155 2.541323 6 C s
97 2.433807 4 C s 64 2.371053 3 C s
126 2.275376 5 C s 196 -2.102826 7 Cl s
Vector 323 Occ=0.000000D+00 E= 8.663588D+00
MO Center= -6.6D-01, 6.0D-01, -1.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 4.024214 2 C s 122 -4.041870 5 C s
126 -3.248815 5 C s 6 3.165506 1 C s
39 2.977012 2 C s 10 2.450023 1 C s
93 -2.237116 4 C s 97 -1.893956 4 C s
52 -1.822771 2 C dzz 50 -1.812310 2 C dyy
Vector 324 Occ=0.000000D+00 E= 8.678753D+00
MO Center= -4.9D-01, 4.5D-01, -1.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.228160 3 C s 151 -3.553671 6 C s
68 3.358628 3 C s 93 3.138034 4 C s
155 -3.128991 6 C s 6 -2.732955 1 C s
10 -1.939021 1 C s 81 -1.928738 3 C dzz
76 -1.906944 3 C dxx 79 -1.896303 3 C dyy
Vector 325 Occ=0.000000D+00 E= 8.837340D+00
MO Center= 2.2D+00, 5.9D-01, -1.7D-01, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 7.946124 8 C s 217 5.770035 8 C s
72 -4.013230 3 C s 232 -3.078571 8 C dyy
234 -3.069857 8 C dzz 229 -3.047308 8 C dxx
238 -2.897650 8 C dyy 240 -2.782202 8 C dzz
235 -2.742151 8 C dxx 225 2.022289 8 C s
Vector 326 Occ=0.000000D+00 E= 8.908084D+00
MO Center= -6.9D-01, 4.3D-01, -8.8D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.080204 5 C s 39 -5.816689 2 C s
72 -5.542380 3 C s 126 -5.155664 5 C s
225 4.857828 8 C s 155 3.697604 6 C s
122 -3.276508 5 C s 35 -3.116141 2 C s
14 -3.036473 1 C s 97 2.892532 4 C s
Vector 327 Occ=0.000000D+00 E= 8.918282D+00
MO Center= -7.4D-01, 5.5D-01, -1.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.603306 3 C s 14 -6.443441 1 C s
10 5.411495 1 C s 155 -5.241772 6 C s
97 4.872546 4 C s 68 -4.484162 3 C s
6 2.960100 1 C s 151 -2.821775 6 C s
93 2.682094 4 C s 64 -2.584408 3 C s
Vector 328 Occ=0.000000D+00 E= 9.025723D+00
MO Center= -4.2D-01, 5.8D-01, -2.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.215734 3 C s 39 -6.743185 2 C s
97 -6.574035 4 C s 10 6.348720 1 C s
126 5.945593 5 C s 155 -5.625979 6 C s
35 -2.532865 2 C s 64 2.394564 3 C s
6 2.365447 1 C s 93 -2.358635 4 C s
Vector 329 Occ=0.000000D+00 E= 1.434508D+01
MO Center= -2.0D+00, -2.3D+00, 1.5D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 5.528394 7 Cl s 179 4.867664 7 Cl s
196 -3.762531 7 Cl s 177 -3.142973 7 Cl s
200 -2.657267 7 Cl dxx 203 -2.658354 7 Cl dyy
205 -2.659128 7 Cl dzz 206 -2.166593 7 Cl dxx
209 -2.153020 7 Cl dyy 211 -2.158610 7 Cl dzz
Vector 330 Occ=0.000000D+00 E= 1.762209D+01
MO Center= 2.9D+00, 1.1D+00, 1.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.520362 10 O s 279 4.641709 10 O s
246 4.363804 9 O s 250 3.379643 9 O s
287 -2.749031 10 O dxx 290 -2.745835 10 O dyy
292 -2.748502 10 O dzz 225 2.699628 8 C s
283 -2.283810 10 O s 296 -2.221590 10 O dyy
Vector 331 Occ=0.000000D+00 E= 1.784136D+01
MO Center= 2.9D+00, 4.1D-01, -3.7D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.288325 9 O s 250 6.124207 9 O s
275 -4.208117 10 O s 279 -4.128095 10 O s
258 -2.760742 9 O dxx 261 -2.756645 9 O dyy
263 -2.759585 9 O dzz 264 -2.325922 9 O dxx
269 -2.328030 9 O dzz 267 -2.312610 9 O dyy
Vector 332 Occ=0.000000D+00 E= 2.586212D+01
MO Center= -2.0D+00, -2.3D+00, 1.5D-01, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 3.440379 7 Cl pz 183 3.408927 7 Cl pz
189 -2.431712 7 Cl pz 192 1.288901 7 Cl pz
195 -0.614843 7 Cl pz 199 0.287106 7 Cl pz
72 -0.195396 3 C s 225 0.190159 8 C s
184 0.176568 7 Cl px 181 0.174961 7 Cl px
Vector 333 Occ=0.000000D+00 E= 2.621303D+01
MO Center= -2.0D+00, -2.3D+00, 1.5D-01, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.132098 7 Cl px 181 3.113648 7 Cl px
187 -2.277414 7 Cl px 14 1.880484 1 C s
127 -1.851530 5 C px 97 1.645148 4 C s
185 -1.510256 7 Cl py 182 -1.501362 7 Cl py
72 -1.479176 3 C s 155 -1.409862 6 C s
Vector 334 Occ=0.000000D+00 E= 2.764791D+01
MO Center= -2.0D+00, -2.3D+00, 1.5D-01, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.779280 4 C s 155 4.604463 6 C s
126 -4.044893 5 C s 68 -3.695849 3 C s
10 -3.590738 1 C s 182 -3.259449 7 Cl py
185 -3.235896 7 Cl py 128 -2.719996 5 C py
188 2.650397 7 Cl py 39 2.528449 2 C s
Vector 335 Occ=0.000000D+00 E= 3.448947D+01
MO Center= -7.0D-01, 5.1D-01, -1.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.929190 1 C s 97 2.801564 4 C s
93 2.759797 4 C s 35 2.733538 2 C s
126 2.718564 5 C s 151 2.711299 6 C s
6 2.642965 1 C s 196 -2.553371 7 Cl s
122 2.351207 5 C s 155 2.238098 6 C s
Vector 336 Occ=0.000000D+00 E= 3.564911D+01
MO Center= -7.7D-02, 3.8D-01, -4.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 6.927949 8 C s 155 -6.238112 6 C s
151 -4.055753 6 C s 97 3.415132 4 C s
217 3.365696 8 C s 147 3.203810 6 C s
72 3.122498 3 C s 213 -2.944532 8 C s
68 -2.835483 3 C s 169 2.571349 6 C dxx
Vector 337 Occ=0.000000D+00 E= 3.581964D+01
MO Center= 1.1D-01, 6.1D-01, -4.9D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.423699 2 C s 93 -4.070466 4 C s
35 4.033851 2 C s 97 -3.854981 4 C s
130 -3.835791 5 C s 14 3.389921 1 C s
31 -3.184891 2 C s 89 2.995638 4 C s
53 -2.401337 2 C dxx 225 -2.406938 8 C s
Vector 338 Occ=0.000000D+00 E= 3.591121D+01
MO Center= -1.0D+00, 1.1D+00, -2.2D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.611855 1 C s 14 -7.353032 1 C s
72 4.793327 3 C s 6 4.512018 1 C s
126 -3.706582 5 C s 2 -3.687003 1 C s
130 3.648063 5 C s 68 -3.366134 3 C s
97 3.269479 4 C s 27 -2.873260 1 C dyy
Vector 339 Occ=0.000000D+00 E= 3.604057D+01
MO Center= 4.4D-01, 6.3D-01, -6.8D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 5.827933 8 C s 72 -4.338163 3 C s
155 3.844545 6 C s 217 3.338780 8 C s
35 -3.255106 2 C s 213 -2.837616 8 C s
151 2.501895 6 C s 39 -2.435729 2 C s
93 -2.284863 4 C s 225 2.284976 8 C s
Vector 340 Occ=0.000000D+00 E= 3.613541D+01
MO Center= -9.7D-02, -3.5D-03, -1.4D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.207324 3 C s 130 -6.375630 5 C s
126 6.141846 5 C s 225 -5.649711 8 C s
68 -5.528167 3 C s 64 -4.244017 3 C s
122 4.012310 5 C s 155 -3.184230 6 C s
60 3.130619 3 C s 118 -3.063003 5 C s
Vector 341 Occ=0.000000D+00 E= 3.647054D+01
MO Center= -3.4D-01, 3.2D-01, -2.1D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -5.632793 4 C s 68 5.413509 3 C s
126 4.796220 5 C s 39 -3.886150 2 C s
155 -3.692455 6 C s 10 3.483610 1 C s
93 -3.151117 4 C s 151 -3.037465 6 C s
64 3.006887 3 C s 6 2.867430 1 C s
Vector 342 Occ=0.000000D+00 E= 6.692297D+01
MO Center= 2.9D+00, 8.8D-01, -4.4D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.091984 9 O s 275 4.090090 10 O s
279 3.970197 10 O s 246 3.524257 9 O s
271 -3.247693 10 O s 225 3.009446 8 C s
242 -2.854543 9 O s 72 -2.303756 3 C s
283 -2.209915 10 O s 270 2.034807 10 O s
Vector 343 Occ=0.000000D+00 E= 6.754378D+01
MO Center= 2.9D+00, 6.4D-01, -2.1D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 5.746690 9 O s 279 -4.818226 10 O s
246 3.879740 9 O s 275 -3.453490 10 O s
242 -3.285062 9 O s 271 2.893022 10 O s
283 2.226107 10 O s 241 2.042598 9 O s
264 -1.954471 9 O dxx 269 -1.957642 9 O dzz
Vector 344 Occ=0.000000D+00 E= 2.211150D+02
MO Center= -2.0D+00, -2.3D+00, 1.5D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 1.979243 7 Cl s 177 -1.767226 7 Cl s
175 -1.555324 7 Cl s 180 1.237811 7 Cl s
179 1.087545 7 Cl s 196 -0.862550 7 Cl s
178 0.772524 7 Cl s 200 -0.627746 7 Cl dxx
203 -0.627898 7 Cl dyy 205 -0.628124 7 Cl dzz
center of mass
--------------
x = -0.00611584 y = -0.10978752 z = -0.00792305
moments of inertia (a.u.)
------------------
1299.347978116831 -805.102357378473 94.617527908825
-805.102357378473 2136.082354297424 -3.389744803882
94.617527908825 -3.389744803882 3322.712793927811
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 -1.345725 -0.507901 -0.507901 -0.329923
1 0 1 0 1.165439 0.936135 0.936135 -0.706830
1 0 0 1 0.621668 0.268508 0.268508 0.084653
2 2 0 0 -56.192270 -561.797835 -561.797835 1067.403401
2 1 1 0 -1.460741 -196.698504 -196.698504 391.936268
2 1 0 1 3.202588 23.207700 23.207700 -43.212811
2 0 2 0 -43.331652 -346.575989 -346.575989 649.820326
2 0 1 1 0.804258 -2.308922 -2.308922 5.422102
2 0 0 2 -49.073553 -39.623324 -39.623324 30.173095
Line search:
step= 1.00 grad=-1.1D-04 hess= 1.5D-05 energy= -880.581034 mode=downhill
new step= 3.70 predicted energy= -880.581145
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 C 6.0000 -1.44063548 1.62651103 -0.02209437
2 C 6.0000 -0.05270636 1.73287705 -0.05570993
3 C 6.0000 0.73760421 0.58052461 -0.05494285
4 C 6.0000 0.13463956 -0.68016506 -0.01350585
5 C 6.0000 -1.24603048 -0.75912093 0.04847361
6 C 6.0000 -2.04708750 0.37652021 0.04105951
7 Cl 17.0000 -2.01517109 -2.34365606 0.12760491
8 C 6.0000 2.23515925 0.63324697 -0.13875032
9 O 8.0000 2.89981234 -0.18670577 -0.71240934
10 O 8.0000 2.83689883 1.68164896 0.48132711
11 H 1.0000 -2.05377965 2.51896130 -0.04478660
12 H 1.0000 0.40368769 2.71290450 -0.12286661
13 H 1.0000 0.74722252 -1.57013973 -0.03709953
14 H 1.0000 -3.12318514 0.27936883 0.08115470
15 H 1.0000 2.19966254 2.19233910 0.98668368
Atomic Mass
-----------
C 12.000000
Cl 34.968850
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 548.8321757198
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.5006867323 -1.2978833593 0.0205793480
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
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 : 15
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 348
number of shells: 144
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
Cl 1.00 88 18.0 590
O 0.60 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 754
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 : 8.73143E-07
Largest S eigenvalue : 8.02880E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
8.73D-07 2.10D-06 5.09D-06 8.03D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 1632.7
Time prior to 1st pass: 1632.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250070
Stack Space remaining (MW): 62.26 62256996
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -880.5786809808 -1.43D+03 6.97D-04 1.34D-02 1656.4
d= 0,ls=0.0,diis 2 -880.5810990962 -2.42D-03 1.16D-04 2.74D-04 1681.8
d= 0,ls=0.0,diis 3 -880.5811013906 -2.29D-06 7.33D-05 4.12D-04 1706.9
d= 0,ls=0.0,diis 4 -880.5811377843 -3.64D-05 1.87D-05 5.10D-05 1732.0
d= 0,ls=0.0,diis 5 -880.5811425649 -4.78D-06 7.90D-06 5.31D-06 1757.1
d= 0,ls=0.0,diis 6 -880.5811430696 -5.05D-07 2.94D-06 5.39D-07 1782.1
Total DFT energy = -880.581143069586
One electron energy = -2294.891118048498
Coulomb energy = 950.791770153551
Exchange-Corr. energy = -85.313970894424
Nuclear repulsion energy = 548.832175719784
Numeric. integr. density = 80.000015197083
Total iterative time = 149.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.015703D+02
MO Center= -2.0D+00, -2.3D+00, 1.3D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.653933 7 Cl s 175 0.411634 7 Cl s
Vector 2 Occ=2.000000D+00 E=-1.919252D+01
MO Center= 2.8D+00, 1.7D+00, 4.8D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.552678 10 O s 271 0.463349 10 O s
279 0.034142 10 O s
Vector 3 Occ=2.000000D+00 E=-1.913045D+01
MO Center= 2.9D+00, -1.9D-01, -7.1D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.552659 9 O s 242 0.463383 9 O s
250 0.038689 9 O s
Vector 4 Occ=2.000000D+00 E=-1.032718D+01
MO Center= 2.2D+00, 6.3D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.565295 8 C s 213 0.453040 8 C s
221 0.065232 8 C s 217 0.032049 8 C s
72 -0.028870 3 C s
Vector 5 Occ=2.000000D+00 E=-1.026680D+01
MO Center= -1.2D+00, -7.6D-01, 4.8D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565247 5 C s 118 0.452812 5 C s
126 0.050594 5 C s 130 -0.042453 5 C s
122 0.036153 5 C s 72 0.030311 3 C s
Vector 6 Occ=2.000000D+00 E=-1.022911D+01
MO Center= 7.4D-01, 5.8D-01, -5.5D-02, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564791 3 C s 60 0.452291 3 C s
68 0.051756 3 C s 72 -0.050371 3 C s
64 0.035840 3 C s 14 0.025657 1 C s
Vector 7 Occ=2.000000D+00 E=-1.022000D+01
MO Center= -7.7D-02, 1.7D+00, -5.5D-02, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.559747 2 C s 31 0.448393 2 C s
1 0.075406 1 C s 2 0.060494 1 C s
39 0.045417 2 C s 35 0.039121 2 C s
130 -0.030404 5 C s
Vector 8 Occ=2.000000D+00 E=-1.021836D+01
MO Center= -1.9D+00, 6.2D-01, 2.9D-02, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.507130 6 C s 147 0.406321 6 C s
1 0.245631 1 C s 2 0.196875 1 C s
155 0.048757 6 C s 30 -0.042512 2 C s
31 -0.033919 2 C s 151 0.032500 6 C s
72 -0.028377 3 C s
Vector 9 Occ=2.000000D+00 E=-1.021763D+01
MO Center= -1.5D+00, 1.4D+00, -1.0D-02, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.503303 1 C s 2 0.403215 1 C s
146 -0.249208 6 C s 147 -0.199596 6 C s
30 -0.063277 2 C s 31 -0.050659 2 C s
10 0.047930 1 C s 72 0.040622 3 C s
14 -0.038131 1 C s 6 0.032233 1 C s
Vector 10 Occ=2.000000D+00 E=-1.021703D+01
MO Center= 1.3D-01, -6.8D-01, -1.4D-02, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564930 4 C s 89 0.452550 4 C s
97 0.044334 4 C s 93 0.038564 4 C s
14 -0.031544 1 C s
Vector 11 Occ=2.000000D+00 E=-9.484503D+00
MO Center= -2.0D+00, -2.3D+00, 1.3D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.612126 7 Cl s 177 0.500749 7 Cl s
176 -0.327280 7 Cl s 175 -0.121773 7 Cl s
Vector 12 Occ=2.000000D+00 E=-7.248989D+00
MO Center= -2.0D+00, -2.3D+00, 1.3D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 1.107549 7 Cl py 181 0.540203 7 Cl px
185 0.299514 7 Cl py 184 0.146087 7 Cl px
183 -0.055126 7 Cl pz 188 0.047435 7 Cl py
Vector 13 Occ=2.000000D+00 E=-7.239332D+00
MO Center= -2.0D+00, -2.3D+00, 1.3D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.232378 7 Cl pz 186 0.333135 7 Cl pz
189 0.052077 7 Cl pz 181 0.050521 7 Cl px
182 0.036698 7 Cl py
Vector 14 Occ=2.000000D+00 E=-7.238930D+00
MO Center= -2.0D+00, -2.3D+00, 1.3D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 1.108213 7 Cl px 182 -0.541985 7 Cl py
184 0.299576 7 Cl px 185 -0.146511 7 Cl py
187 0.046743 7 Cl px 183 -0.029292 7 Cl pz
Vector 15 Occ=2.000000D+00 E=-1.122910D+00
MO Center= 2.6D+00, 1.1D+00, 1.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 0.418614 10 O s 279 0.259617 10 O s
246 0.248099 9 O s 217 0.218328 8 C s
271 -0.140565 10 O s 250 0.139114 9 O s
221 0.097847 8 C s 213 -0.095914 8 C s
270 -0.091195 10 O s 242 -0.084251 9 O s
Vector 16 Occ=2.000000D+00 E=-1.042212D+00
MO Center= 2.7D+00, 5.7D-01, -2.1D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 0.414519 9 O s 275 -0.314625 10 O s
250 0.284065 9 O s 279 -0.195164 10 O s
242 -0.142118 9 O s 219 -0.107895 8 C py
217 0.105297 8 C s 271 0.105277 10 O s
241 -0.092290 9 O s 215 -0.090439 8 C py
Vector 17 Occ=2.000000D+00 E=-9.191427D-01
MO Center= -1.0D+00, -4.1D-01, 3.1D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.314251 7 Cl s 122 0.267938 5 C s
93 0.197557 4 C s 151 0.191483 6 C s
178 -0.178273 7 Cl s 35 0.147783 2 C s
64 0.145346 3 C s 6 0.139416 1 C s
180 0.119070 7 Cl s 118 -0.100611 5 C s
Vector 18 Occ=2.000000D+00 E=-8.654995D-01
MO Center= -1.0D+00, -5.8D-01, 4.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.484190 7 Cl s 178 -0.272843 7 Cl s
35 -0.204069 2 C s 64 -0.203199 3 C s
180 0.199171 7 Cl s 6 -0.162916 1 C s
177 -0.151231 7 Cl s 196 0.139569 7 Cl s
122 0.086836 5 C s 43 -0.085440 2 C s
Vector 19 Occ=2.000000D+00 E=-7.992392D-01
MO Center= -5.7D-01, 5.3D-01, -1.4D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.265028 6 C s 64 -0.255178 3 C s
6 0.253902 1 C s 93 -0.210856 4 C s
155 0.102557 6 C s 147 -0.099098 6 C s
60 0.094955 3 C s 2 -0.092919 1 C s
68 -0.090833 3 C s 217 -0.090971 8 C s
Vector 20 Occ=2.000000D+00 E=-7.679550D-01
MO Center= -7.5D-01, -2.5D-03, 1.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.343790 7 Cl s 35 0.270484 2 C s
122 -0.230788 5 C s 93 -0.211666 4 C s
178 -0.191385 7 Cl s 180 0.156519 7 Cl s
151 -0.120659 6 C s 6 0.115971 1 C s
196 0.109515 7 Cl s 97 -0.106794 4 C s
Vector 21 Occ=2.000000D+00 E=-6.796479D-01
MO Center= 3.1D-01, 6.0D-01, 3.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.249817 8 C s 151 0.227293 6 C s
93 -0.170517 4 C s 64 0.151569 3 C s
246 -0.127304 9 O s 35 -0.122331 2 C s
250 -0.116933 9 O s 123 -0.109752 5 C px
65 0.106329 3 C px 275 -0.097878 10 O s
Vector 22 Occ=2.000000D+00 E=-6.408473D-01
MO Center= -5.4D-01, 6.4D-01, 9.6D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.243081 1 C s 122 -0.194926 5 C s
35 -0.183044 2 C s 93 0.169656 4 C s
153 0.139064 6 C py 179 0.126576 7 Cl s
66 -0.120915 3 C py 300 0.105375 11 H s
10 0.099219 1 C s 149 0.098719 6 C py
Vector 23 Occ=2.000000D+00 E=-6.330394D-01
MO Center= 1.8D+00, 1.1D+00, 2.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.222490 10 O py 278 0.171368 10 O pz
273 0.151794 10 O py 340 0.148842 15 H s
281 0.143238 10 O py 122 -0.135119 5 C s
217 -0.135511 8 C s 339 0.125892 15 H s
274 0.117195 10 O pz 218 -0.116083 8 C px
Vector 24 Occ=2.000000D+00 E=-5.740616D-01
MO Center= 2.4D-02, 5.1D-01, 8.6D-04, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.159758 3 C px 179 -0.151348 7 Cl s
37 0.143238 2 C py 122 0.138209 5 C s
217 0.128460 8 C s 95 -0.125723 4 C py
310 0.119027 12 H s 64 -0.112444 3 C s
180 -0.111129 7 Cl s 61 0.110320 3 C px
Vector 25 Occ=2.000000D+00 E=-5.277000D-01
MO Center= -4.9D-01, 4.7D-01, 5.4D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.175908 6 C px 330 -0.150195 14 H s
217 0.137620 8 C s 6 0.124921 1 C s
122 0.124950 5 C s 148 0.125384 6 C px
329 -0.122679 14 H s 93 -0.112922 4 C s
151 -0.110564 6 C s 94 -0.103549 4 C px
Vector 26 Occ=2.000000D+00 E=-5.115554D-01
MO Center= -3.2D-01, 4.7D-01, -2.6D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.169759 6 C py 66 0.165072 3 C py
123 0.161242 5 C px 36 0.150991 2 C px
7 -0.145089 1 C px 94 -0.140216 4 C px
149 0.117673 6 C py 62 0.116450 3 C py
119 0.113995 5 C px 32 0.106068 2 C px
Vector 27 Occ=2.000000D+00 E=-4.780327D-01
MO Center= -8.0D-01, 3.6D-01, 1.2D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.183502 7 Cl py 8 0.161453 1 C py
64 0.151343 3 C s 182 -0.128247 7 Cl py
300 0.126690 11 H s 95 0.120819 4 C py
151 -0.121374 6 C s 299 0.117138 11 H s
4 0.113550 1 C py 180 -0.103409 7 Cl s
Vector 28 Occ=2.000000D+00 E=-4.729930D-01
MO Center= 2.3D+00, 5.0D-01, -2.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.214596 8 C pz 248 -0.185849 9 O py
250 0.181706 9 O s 14 -0.167389 1 C s
246 0.162604 9 O s 216 0.146438 8 C pz
277 -0.146886 10 O py 247 0.141993 9 O px
252 -0.136034 9 O py 244 -0.130854 9 O py
Vector 29 Occ=2.000000D+00 E=-4.616404D-01
MO Center= -4.0D-01, -6.2D-03, -2.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.194417 7 Cl py 124 -0.157266 5 C py
37 -0.142672 2 C py 182 -0.132609 7 Cl py
190 0.126551 7 Cl px 95 -0.123562 4 C py
180 -0.121534 7 Cl s 320 0.110195 13 H s
300 -0.107889 11 H s 8 -0.104574 1 C py
Vector 30 Occ=2.000000D+00 E=-4.591009D-01
MO Center= 1.8D+00, 2.8D-01, -2.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.214952 1 C s 249 -0.203297 9 O pz
250 0.186005 9 O s 219 0.169223 8 C py
278 -0.155448 10 O pz 253 -0.149483 9 O pz
246 0.145843 9 O s 245 -0.142202 9 O pz
225 -0.132514 8 C s 282 -0.128688 10 O pz
Vector 31 Occ=2.000000D+00 E=-4.235335D-01
MO Center= 3.7D-01, 7.0D-01, 9.8D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 0.198384 10 O px 130 0.157064 5 C s
280 0.156357 10 O px 272 0.137728 10 O px
225 0.129086 8 C s 279 0.125983 10 O s
152 0.120651 6 C px 125 -0.109403 5 C pz
192 -0.109769 7 Cl pz 248 -0.109461 9 O py
Vector 32 Occ=2.000000D+00 E=-4.207011D-01
MO Center= -5.1D-01, 2.6D-01, 9.0D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.165404 5 C pz 192 0.165510 7 Cl pz
276 0.148724 10 O px 72 -0.135296 3 C s
154 0.115508 6 C pz 152 0.114228 6 C px
280 0.114053 10 O px 96 0.111295 4 C pz
121 0.105570 5 C pz 129 0.104415 5 C pz
Vector 33 Occ=2.000000D+00 E=-3.978789D-01
MO Center= 5.3D-01, 4.6D-01, 4.9D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 0.176855 10 O px 218 -0.152961 8 C px
248 -0.140697 9 O py 280 0.139689 10 O px
94 -0.132658 4 C px 279 0.132015 10 O s
123 0.130853 5 C px 272 0.123653 10 O px
7 0.118606 1 C px 152 -0.117596 6 C px
Vector 34 Occ=2.000000D+00 E=-3.926429D-01
MO Center= -5.1D-01, 2.8D-01, 2.5D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 -0.182376 7 Cl py 66 0.176696 3 C py
95 -0.162517 4 C py 153 -0.144191 6 C py
8 0.141505 1 C py 37 -0.141834 2 C py
182 0.125782 7 Cl py 62 0.124355 3 C py
124 0.122923 5 C py 190 -0.120243 7 Cl px
Vector 35 Occ=2.000000D+00 E=-3.589860D-01
MO Center= -9.5D-01, -6.2D-01, 7.8D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.403566 7 Cl pz 183 -0.249892 7 Cl pz
195 0.245806 7 Cl pz 72 0.211568 3 C s
189 0.187326 7 Cl pz 38 -0.157175 2 C pz
67 -0.126380 3 C pz 9 -0.119102 1 C pz
42 -0.118690 2 C pz 14 -0.107878 1 C s
Vector 36 Occ=2.000000D+00 E=-3.414984D-01
MO Center= 2.5D+00, 7.4D-01, -7.9D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.849758 3 C s 14 -0.492638 1 C s
130 -0.362881 5 C s 44 -0.336298 2 C px
278 0.248273 10 O pz 249 -0.242212 9 O pz
282 0.227963 10 O pz 102 -0.205575 4 C px
253 -0.202039 9 O pz 15 -0.183560 1 C px
Vector 37 Occ=2.000000D+00 E=-3.326965D-01
MO Center= -1.9D+00, -2.1D+00, 1.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.486490 7 Cl px 193 0.327639 7 Cl px
181 -0.304460 7 Cl px 191 -0.243040 7 Cl py
187 0.231918 7 Cl px 14 -0.213567 1 C s
194 -0.163629 7 Cl py 72 0.157643 3 C s
182 0.152408 7 Cl py 97 -0.117438 4 C s
Vector 38 Occ=2.000000D+00 E=-3.056674D-01
MO Center= 1.3D+00, 2.9D-01, -2.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.247011 9 O px 251 0.223752 9 O px
243 0.170917 9 O px 248 0.168909 9 O py
252 0.145845 9 O py 9 -0.128920 1 C pz
154 -0.126660 6 C pz 244 0.117627 9 O py
67 0.114365 3 C pz 96 0.112142 4 C pz
Vector 39 Occ=2.000000D+00 E=-2.888682D-01
MO Center= 7.7D-01, 2.7D-01, -2.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.234162 9 O px 251 0.213527 9 O px
67 -0.167938 3 C pz 243 0.162137 9 O px
96 -0.159479 4 C pz 154 0.155278 6 C pz
9 0.149177 1 C pz 72 -0.142486 3 C s
249 0.128981 9 O pz 100 -0.127571 4 C pz
Vector 40 Occ=2.000000D+00 E=-2.776973D-01
MO Center= -1.0D+00, -3.5D-01, 3.6D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.322794 7 Cl pz 195 0.233921 7 Cl pz
125 -0.200588 5 C pz 38 0.199195 2 C pz
183 -0.196789 7 Cl pz 42 0.177448 2 C pz
129 -0.166670 5 C pz 189 0.151300 7 Cl pz
96 -0.138631 4 C pz 34 0.131802 2 C pz
Vector 41 Occ=0.000000D+00 E=-7.506934D-02
MO Center= 1.9D-01, 4.7D-01, -6.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.368173 3 C pz 162 0.312514 6 C pz
158 0.284246 6 C pz 71 0.259858 3 C pz
72 0.238970 3 C s 46 -0.206472 2 C pz
130 -0.204178 5 C s 154 0.205057 6 C pz
67 0.198342 3 C pz 224 0.187534 8 C pz
Vector 42 Occ=0.000000D+00 E=-5.252828D-02
MO Center= -5.9D-01, 5.0D-01, 5.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -0.431342 2 C pz 17 0.413073 1 C pz
133 -0.391227 5 C pz 104 0.335669 4 C pz
13 0.315532 1 C pz 129 -0.314492 5 C pz
42 -0.296373 2 C pz 100 0.292799 4 C pz
341 -0.233059 15 H s 125 -0.223267 5 C pz
Vector 43 Occ=0.000000D+00 E=-2.613751D-02
MO Center= 1.8D-02, 2.4D+00, 5.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 -1.581807 11 H s 225 1.528529 8 C s
132 1.202290 5 C py 312 -1.202326 12 H s
43 1.166833 2 C s 15 -1.157061 1 C px
73 -1.131640 3 C px 130 0.936696 5 C s
196 0.776510 7 Cl s 72 -0.768516 3 C s
Vector 44 Occ=0.000000D+00 E=-7.537289D-03
MO Center= -1.2D+00, 5.9D-01, 4.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 2.738964 7 Cl s 130 -2.353961 5 C s
332 1.583921 14 H s 132 1.398899 5 C py
302 1.405685 11 H s 72 1.176345 3 C s
45 1.091650 2 C py 312 -1.069504 12 H s
160 0.945904 6 C px 198 0.908291 7 Cl py
Vector 45 Occ=0.000000D+00 E=-1.331120D-03
MO Center= -2.1D+00, -6.9D-01, 5.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.830524 7 Cl s 132 4.046956 5 C py
72 -2.898154 3 C s 332 -2.190357 14 H s
160 -2.154523 6 C px 131 1.994096 5 C px
225 1.911147 8 C s 302 -1.620150 11 H s
16 1.608895 1 C py 198 1.372279 7 Cl py
Vector 46 Occ=0.000000D+00 E= 7.155550D-03
MO Center= -5.8D-01, 3.7D-01, 2.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.053362 5 C s 72 -3.356328 3 C s
14 -3.230500 1 C s 322 -2.748443 13 H s
132 2.627387 5 C py 225 2.535674 8 C s
196 2.266735 7 Cl s 312 2.169605 12 H s
332 -2.126747 14 H s 102 2.083808 4 C px
Vector 47 Occ=0.000000D+00 E= 1.468831D-02
MO Center= 6.0D-01, 3.6D-01, -1.3D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.269906 5 C s 14 -2.784456 1 C s
322 -1.442685 13 H s 103 -1.113078 4 C py
302 1.044719 11 H s 74 1.039209 3 C py
161 0.974752 6 C py 102 0.823351 4 C px
312 0.791762 12 H s 196 -0.780570 7 Cl s
Vector 48 Occ=0.000000D+00 E= 2.262764D-02
MO Center= -1.5D-01, 5.7D-01, -2.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.218223 1 C s 72 -5.923222 3 C s
322 3.532669 13 H s 103 3.253654 4 C py
312 3.267709 12 H s 332 -3.259845 14 H s
132 -3.068044 5 C py 160 -2.801064 6 C px
45 -2.591401 2 C py 196 -2.546311 7 Cl s
Vector 49 Occ=0.000000D+00 E= 3.206990D-02
MO Center= -1.3D+00, 1.4D+00, 2.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 5.519988 11 H s 312 -4.241775 12 H s
332 -4.013786 14 H s 16 -3.751407 1 C py
15 3.274623 1 C px 14 3.224804 1 C s
103 2.959733 4 C py 160 -2.880927 6 C px
322 2.836090 13 H s 45 2.376262 2 C py
Vector 50 Occ=0.000000D+00 E= 4.244969D-02
MO Center= -4.8D-01, -7.7D-02, -7.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.989878 3 C s 130 -3.913585 5 C s
132 3.247060 5 C py 14 -2.819773 1 C s
196 2.669346 7 Cl s 15 -2.591103 1 C px
159 -1.972863 6 C s 73 -1.820974 3 C px
161 -1.813452 6 C py 102 -1.648259 4 C px
Vector 51 Occ=0.000000D+00 E= 4.550181D-02
MO Center= 1.3D-01, 4.8D-01, 5.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 5.126771 7 Cl s 132 4.093216 5 C py
312 -3.291702 12 H s 131 2.587185 5 C px
225 2.451214 8 C s 159 -2.305577 6 C s
45 2.254122 2 C py 130 -1.979457 5 C s
72 -1.750170 3 C s 73 -1.710681 3 C px
Vector 52 Occ=0.000000D+00 E= 5.973167D-02
MO Center= -4.5D-01, -2.5D-01, -1.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -2.996838 5 C s 72 2.878861 3 C s
312 -2.855741 12 H s 16 -2.442049 1 C py
45 2.324076 2 C py 302 2.133755 11 H s
43 2.038889 2 C s 342 1.688557 15 H s
102 -1.499084 4 C px 196 -1.452936 7 Cl s
Vector 53 Occ=0.000000D+00 E= 7.199322D-02
MO Center= -7.6D-02, 6.5D-01, 1.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 4.611636 8 C s 72 -4.051454 3 C s
130 4.041280 5 C s 132 2.952050 5 C py
14 -2.218486 1 C s 159 -2.148318 6 C s
74 2.088734 3 C py 196 1.880807 7 Cl s
226 -1.645410 8 C px 17 -1.520699 1 C pz
Vector 54 Occ=0.000000D+00 E= 7.382673D-02
MO Center= 4.9D-01, 1.8D-01, 4.1D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.570263 3 C s 196 -7.547318 7 Cl s
225 -6.809949 8 C s 132 -6.312361 5 C py
159 5.147843 6 C s 131 -4.346636 5 C px
226 3.156168 8 C px 302 3.032703 11 H s
101 2.904420 4 C s 15 2.683374 1 C px
Vector 55 Occ=0.000000D+00 E= 8.023589D-02
MO Center= -2.0D-01, -1.8D-01, 3.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.216722 3 C s 225 -10.997141 8 C s
159 10.037793 6 C s 43 -8.221356 2 C s
73 6.762083 3 C px 130 -5.423346 5 C s
16 5.364225 1 C py 15 4.906842 1 C px
102 -4.711163 4 C px 132 3.963731 5 C py
Vector 56 Occ=0.000000D+00 E= 8.551829D-02
MO Center= 2.5D-01, 1.5D+00, 4.7D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 12.221053 8 C s 43 9.702656 2 C s
14 8.837166 1 C s 72 -8.454512 3 C s
159 -7.793112 6 C s 161 -7.587025 6 C py
15 -5.258259 1 C px 312 -4.493627 12 H s
131 4.108745 5 C px 73 -3.922410 3 C px
Vector 57 Occ=0.000000D+00 E= 9.134496D-02
MO Center= 3.5D-01, 4.9D-02, -1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.809032 5 C s 225 8.484767 8 C s
72 -8.153603 3 C s 14 -6.386046 1 C s
159 -4.768238 6 C s 102 4.383633 4 C px
73 -4.261655 3 C px 312 3.297933 12 H s
44 -3.188473 2 C px 74 2.692676 3 C py
Vector 58 Occ=0.000000D+00 E= 9.712909D-02
MO Center= 3.3D-01, 9.1D-01, -2.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 11.478702 8 C s 159 -8.353718 6 C s
72 -8.058164 3 C s 44 -5.972267 2 C px
226 -5.302934 8 C px 16 -3.957206 1 C py
131 3.840981 5 C px 302 3.509569 11 H s
161 -3.214296 6 C py 101 -3.127501 4 C s
Vector 59 Occ=0.000000D+00 E= 1.018562D-01
MO Center= -1.7D+00, 2.2D+00, 1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 8.434587 11 H s 16 -7.581541 1 C py
130 -6.662688 5 C s 132 -5.910937 5 C py
14 5.083098 1 C s 74 -4.943386 3 C py
225 -4.818460 8 C s 15 4.776371 1 C px
73 4.794994 3 C px 44 3.502455 2 C px
Vector 60 Occ=0.000000D+00 E= 1.089560D-01
MO Center= -6.2D-01, 1.2D+00, -9.7D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -18.904315 5 C s 72 17.919294 3 C s
225 -10.126526 8 C s 312 -8.890733 12 H s
45 7.752932 2 C py 196 7.305664 7 Cl s
160 6.416820 6 C px 102 -5.397408 4 C px
332 5.019088 14 H s 159 4.857399 6 C s
Vector 61 Occ=0.000000D+00 E= 1.117849D-01
MO Center= -8.2D-01, -2.0D-01, -2.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.741862 3 C s 130 -12.673200 5 C s
225 -9.703984 8 C s 159 5.222940 6 C s
160 4.467976 6 C px 332 4.232298 14 H s
103 -3.844276 4 C py 226 3.347016 8 C px
131 -2.880639 5 C px 73 2.747437 3 C px
Vector 62 Occ=0.000000D+00 E= 1.169874D-01
MO Center= -1.2D+00, -2.6D-01, 1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.827508 3 C s 130 -4.863396 5 C s
160 3.913073 6 C px 332 3.479944 14 H s
103 -3.047269 4 C py 14 -2.938841 1 C s
162 2.763384 6 C pz 131 -2.484489 5 C px
225 -2.330797 8 C s 17 -1.916412 1 C pz
Vector 63 Occ=0.000000D+00 E= 1.207847D-01
MO Center= -2.1D+00, -6.0D-01, 1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.977949 1 C s 130 -17.439778 5 C s
196 9.731872 7 Cl s 72 -8.996067 3 C s
160 -9.026093 6 C px 131 8.773051 5 C px
161 -8.678161 6 C py 332 -7.133734 14 H s
15 4.647880 1 C px 74 -4.422214 3 C py
Vector 64 Occ=0.000000D+00 E= 1.218907D-01
MO Center= 3.3D-01, 1.5D-01, 1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -16.976257 3 C s 14 16.861009 1 C s
44 8.154455 2 C px 15 7.641236 1 C px
103 7.450536 4 C py 159 7.387650 6 C s
225 -6.939874 8 C s 132 -6.532999 5 C py
73 5.942334 3 C px 160 -5.318792 6 C px
Vector 65 Occ=0.000000D+00 E= 1.242996D-01
MO Center= -4.8D-01, -1.5D-01, 4.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.149314 3 C s 225 -7.165942 8 C s
196 -4.737421 7 Cl s 132 -4.060584 5 C py
161 3.975489 6 C py 160 3.804816 6 C px
14 -3.670836 1 C s 159 3.678859 6 C s
75 3.567726 3 C pz 131 -3.342192 5 C px
Vector 66 Occ=0.000000D+00 E= 1.268510D-01
MO Center= -9.8D-01, -4.8D-01, -6.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.237218 1 C s 72 -6.686643 3 C s
130 -4.884189 5 C s 44 4.256772 2 C px
103 -2.859463 4 C py 225 -2.794717 8 C s
161 -2.374930 6 C py 159 2.303609 6 C s
131 2.042100 5 C px 16 -2.017082 1 C py
Vector 67 Occ=0.000000D+00 E= 1.307818D-01
MO Center= 4.9D-01, -1.0D+00, 3.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 28.963203 1 C s 130 -15.929906 5 C s
72 -13.994646 3 C s 103 11.020181 4 C py
322 10.755358 13 H s 132 -8.344080 5 C py
74 -7.596661 3 C py 44 7.522494 2 C px
161 -6.908005 6 C py 73 5.938560 3 C px
Vector 68 Occ=0.000000D+00 E= 1.416788D-01
MO Center= 3.6D-01, 9.4D-01, -2.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.773493 5 C s 16 9.987507 1 C py
14 -9.551280 1 C s 43 -8.254383 2 C s
312 8.076012 12 H s 161 7.586953 6 C py
45 -7.133947 2 C py 302 -7.002740 11 H s
225 -5.439130 8 C s 159 5.005263 6 C s
Vector 69 Occ=0.000000D+00 E= 1.541686D-01
MO Center= 3.5D-01, 3.3D-01, -6.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 24.874005 3 C s 130 -18.871292 5 C s
225 -7.431996 8 C s 103 -6.960129 4 C py
15 -6.559783 1 C px 102 -4.763671 4 C px
196 4.715843 7 Cl s 73 -4.472507 3 C px
14 -3.768129 1 C s 227 -3.633601 8 C py
Vector 70 Occ=0.000000D+00 E= 1.585997D-01
MO Center= -9.2D-01, 6.1D-01, -3.4D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.195681 3 C s 225 -9.849015 8 C s
15 8.369837 1 C px 302 8.404459 11 H s
159 7.586336 6 C s 16 -7.135972 1 C py
45 6.628879 2 C py 312 -6.531232 12 H s
161 5.777919 6 C py 332 -5.781209 14 H s
Vector 71 Occ=0.000000D+00 E= 1.595250D-01
MO Center= 5.4D-02, 3.3D-01, 4.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 31.435372 5 C s 14 -16.637012 1 C s
161 13.354227 6 C py 15 9.152953 1 C px
43 -9.191776 2 C s 159 9.097125 6 C s
16 8.840272 1 C py 102 8.395476 4 C px
72 -7.703473 3 C s 225 -5.858625 8 C s
Vector 72 Occ=0.000000D+00 E= 1.702246D-01
MO Center= -5.8D-01, 4.1D-01, -5.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -27.896033 5 C s 14 26.094337 1 C s
161 -12.846282 6 C py 196 8.285273 7 Cl s
44 8.171396 2 C px 131 7.889841 5 C px
225 -7.890591 8 C s 132 6.458776 5 C py
74 -5.713340 3 C py 102 -4.998240 4 C px
Vector 73 Occ=0.000000D+00 E= 1.771615D-01
MO Center= -2.6D-01, 8.0D-01, -1.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 19.381593 8 C s 159 -15.280010 6 C s
44 -13.214624 2 C px 14 -10.618627 1 C s
43 10.031289 2 C s 15 -9.165757 1 C px
16 -8.347052 1 C py 45 6.249978 2 C py
72 6.141449 3 C s 75 -5.402178 3 C pz
Vector 74 Occ=0.000000D+00 E= 1.804049D-01
MO Center= -4.3D-01, 1.9D-01, 1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 22.756620 5 C s 72 -16.626033 3 C s
133 7.642443 5 C pz 14 -6.659952 1 C s
161 6.358139 6 C py 102 6.236416 4 C px
162 -5.531814 6 C pz 74 4.962120 3 C py
225 4.748207 8 C s 104 -4.687843 4 C pz
Vector 75 Occ=0.000000D+00 E= 1.890324D-01
MO Center= -1.3D-01, 1.1D+00, 2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 49.817077 3 C s 130 -28.590651 5 C s
14 -22.522201 1 C s 102 -16.011428 4 C px
44 -12.580142 2 C px 132 10.803174 5 C py
103 -10.669903 4 C py 45 8.183168 2 C py
196 7.716799 7 Cl s 15 -6.719029 1 C px
Vector 76 Occ=0.000000D+00 E= 1.990829D-01
MO Center= -7.5D-03, 3.3D-01, -5.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 57.780429 3 C s 14 -46.677854 1 C s
131 -19.278470 5 C px 44 -13.975142 2 C px
196 -9.663794 7 Cl s 103 -9.573978 4 C py
161 8.798016 6 C py 225 -8.719328 8 C s
160 7.873902 6 C px 15 -6.839124 1 C px
Vector 77 Occ=0.000000D+00 E= 2.007675D-01
MO Center= -4.8D-01, 2.7D-01, -4.1D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 36.157552 1 C s 130 -27.011971 5 C s
225 -25.301498 8 C s 132 -24.805149 5 C py
196 -21.030164 7 Cl s 73 17.867968 3 C px
159 15.797996 6 C s 74 -11.458923 3 C py
102 -9.914999 4 C px 72 9.060800 3 C s
Vector 78 Occ=0.000000D+00 E= 2.083231D-01
MO Center= 7.1D-01, 5.6D-01, 1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -23.663454 5 C s 14 22.924092 1 C s
43 14.797170 2 C s 161 -13.695408 6 C py
132 -10.934701 5 C py 16 -10.371068 1 C py
196 -9.715604 7 Cl s 15 -9.540275 1 C px
74 -9.369558 3 C py 159 -6.834093 6 C s
Vector 79 Occ=0.000000D+00 E= 2.149527D-01
MO Center= -7.3D-01, 7.2D-01, -4.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -29.930680 5 C s 159 -29.774284 6 C s
43 28.666465 2 C s 15 -25.749723 1 C px
72 23.562574 3 C s 73 -21.482652 3 C px
225 19.402167 8 C s 161 -17.132891 6 C py
16 -15.214769 1 C py 44 -13.575041 2 C px
Vector 80 Occ=0.000000D+00 E= 2.383594D-01
MO Center= 3.6D-01, 1.1D+00, -1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -58.077480 8 C s 72 54.216019 3 C s
159 47.978610 6 C s 43 -32.604632 2 C s
73 23.038862 3 C px 16 20.619708 1 C py
161 20.181159 6 C py 15 18.945178 1 C px
44 17.775815 2 C px 130 -13.375315 5 C s
Vector 81 Occ=0.000000D+00 E= 2.448878D-01
MO Center= -1.0D+00, 1.3D-01, -9.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 29.150940 1 C s 196 -19.687472 7 Cl s
161 -18.114820 6 C py 43 17.542143 2 C s
72 -14.397111 3 C s 132 -11.011880 5 C py
225 8.207036 8 C s 15 -8.030885 1 C px
44 6.642265 2 C px 130 -5.875426 5 C s
Vector 82 Occ=0.000000D+00 E= 2.490257D-01
MO Center= -1.8D-01, 2.3D-02, -1.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 48.419221 5 C s 14 -29.656725 1 C s
196 -16.989168 7 Cl s 102 13.430961 4 C px
225 12.947082 8 C s 72 -12.400872 3 C s
74 12.203981 3 C py 161 11.630362 6 C py
73 -11.028225 3 C px 131 -9.617261 5 C px
Vector 83 Occ=0.000000D+00 E= 2.550251D-01
MO Center= 5.2D-02, 4.0D-01, -3.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 40.977837 8 C s 159 -34.228716 6 C s
43 21.571656 2 C s 15 -21.323114 1 C px
73 -18.331224 3 C px 44 -17.029404 2 C px
161 -13.786557 6 C py 72 -13.362377 3 C s
226 -9.913364 8 C px 14 -9.370319 1 C s
Vector 84 Occ=0.000000D+00 E= 2.610412D-01
MO Center= 4.0D-01, 1.5D-01, -1.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 30.995300 1 C s 72 -20.071210 3 C s
130 -12.663546 5 C s 44 10.530354 2 C px
103 10.445347 4 C py 131 8.174100 5 C px
45 -7.424628 2 C py 161 -7.195483 6 C py
73 7.024198 3 C px 196 6.893615 7 Cl s
Vector 85 Occ=0.000000D+00 E= 2.615217D-01
MO Center= 1.5D-02, 8.2D-01, -1.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 49.453836 3 C s 130 -30.415556 5 C s
14 -15.013937 1 C s 15 -13.739351 1 C px
160 13.640358 6 C px 131 -11.091154 5 C px
103 -10.336697 4 C py 45 9.931729 2 C py
102 -9.914163 4 C px 43 7.521670 2 C s
Vector 86 Occ=0.000000D+00 E= 2.751205D-01
MO Center= 1.4D+00, 8.9D-01, 2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.209338 3 C s 159 -18.090899 6 C s
130 -17.013579 5 C s 15 -16.079212 1 C px
43 14.523985 2 C s 44 -13.933191 2 C px
73 -12.656559 3 C px 14 -12.266514 1 C s
225 12.319476 8 C s 161 -7.498575 6 C py
Vector 87 Occ=0.000000D+00 E= 2.843357D-01
MO Center= 2.4D+00, 8.1D-02, -8.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.721115 6 C s 225 -16.132679 8 C s
15 14.224887 1 C px 44 12.812780 2 C px
14 11.626125 1 C s 43 -11.499773 2 C s
72 -10.189131 3 C s 73 9.796090 3 C px
196 7.374384 7 Cl s 161 6.413829 6 C py
Vector 88 Occ=0.000000D+00 E= 2.909567D-01
MO Center= 6.7D-01, 1.4D+00, -7.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.226106 1 C s 16 -14.571167 1 C py
130 -13.038807 5 C s 72 -11.186995 3 C s
45 9.189005 2 C py 74 -9.014565 3 C py
302 8.568410 11 H s 43 7.312120 2 C s
312 -7.136150 12 H s 196 5.908719 7 Cl s
Vector 89 Occ=0.000000D+00 E= 2.983595D-01
MO Center= 1.1D+00, 7.3D-01, 5.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 43.442320 3 C s 14 -35.637208 1 C s
44 -14.748071 2 C px 45 11.822218 2 C py
131 -11.281695 5 C px 160 9.455031 6 C px
103 -8.202249 4 C py 130 -6.995737 5 C s
161 7.024056 6 C py 15 -6.530174 1 C px
Vector 90 Occ=0.000000D+00 E= 3.045264D-01
MO Center= 2.0D+00, 7.4D-01, -3.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.607131 3 C s 14 -16.097212 1 C s
131 -8.392215 5 C px 225 -7.401311 8 C s
16 6.561197 1 C py 160 6.562234 6 C px
161 5.059154 6 C py 73 -4.773071 3 C px
15 -4.469891 1 C px 302 -4.386846 11 H s
Vector 91 Occ=0.000000D+00 E= 3.109512D-01
MO Center= 1.9D+00, 1.1D-01, -2.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.081190 5 C s 72 -11.653215 3 C s
73 -9.501675 3 C px 225 7.600967 8 C s
159 -6.163269 6 C s 196 -6.004331 7 Cl s
43 5.141418 2 C s 160 -4.346406 6 C px
45 -3.868056 2 C py 16 3.654225 1 C py
Vector 92 Occ=0.000000D+00 E= 3.164687D-01
MO Center= 3.4D-01, 2.6D-01, -5.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.185066 1 C s 72 -20.901466 3 C s
44 20.490748 2 C px 225 -18.194222 8 C s
159 15.082116 6 C s 103 14.657827 4 C py
43 -10.935334 2 C s 73 10.147010 3 C px
196 9.884230 7 Cl s 15 9.089494 1 C px
Vector 93 Occ=0.000000D+00 E= 3.215677D-01
MO Center= 6.2D-02, 5.2D-01, -3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 26.900320 8 C s 159 -22.579498 6 C s
44 -21.189672 2 C px 43 19.745384 2 C s
16 -13.950150 1 C py 160 -13.150332 6 C px
72 12.676854 3 C s 130 -12.326056 5 C s
15 -11.659827 1 C px 73 -10.681542 3 C px
Vector 94 Occ=0.000000D+00 E= 3.349224D-01
MO Center= 1.7D+00, 1.4D-01, -3.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 35.787257 5 C s 72 -28.891657 3 C s
102 19.462461 4 C px 73 -15.600792 3 C px
225 14.577277 8 C s 159 -10.315538 6 C s
45 -9.810923 2 C py 14 -9.239676 1 C s
74 8.336237 3 C py 196 -7.451301 7 Cl s
Vector 95 Occ=0.000000D+00 E= 3.436690D-01
MO Center= 5.5D-01, 8.1D-01, 3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.329129 3 C s 14 -17.426642 1 C s
15 -11.792554 1 C px 283 -11.057955 10 O s
103 -10.440064 4 C py 16 10.018690 1 C py
132 10.024651 5 C py 221 8.900015 8 C s
302 -8.747306 11 H s 44 -8.176696 2 C px
Vector 96 Occ=0.000000D+00 E= 3.595894D-01
MO Center= 1.2D+00, -8.9D-03, -1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.528334 3 C s 102 -8.046360 4 C px
283 -7.828605 10 O s 73 7.036232 3 C px
159 5.180600 6 C s 43 -5.078896 2 C s
14 -4.816928 1 C s 130 -4.832275 5 C s
227 4.472835 8 C py 15 4.439973 1 C px
Vector 97 Occ=0.000000D+00 E= 3.780253D-01
MO Center= 6.1D-01, 1.3D-01, -1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 34.011995 3 C s 14 -17.117099 1 C s
130 -15.440343 5 C s 15 -14.330024 1 C px
44 -11.420408 2 C px 43 9.510233 2 C s
159 -9.540635 6 C s 103 -9.270956 4 C py
73 -8.193772 3 C px 131 -7.466631 5 C px
Vector 98 Occ=0.000000D+00 E= 3.980239D-01
MO Center= -2.4D-01, 8.5D-01, 3.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.887042 1 C s 73 10.445049 3 C px
130 -6.782859 5 C s 39 6.605266 2 C s
132 -6.517885 5 C py 283 -5.920702 10 O s
74 -4.903702 3 C py 159 4.873188 6 C s
196 -4.491000 7 Cl s 102 -4.436195 4 C px
Vector 99 Occ=0.000000D+00 E= 4.072996D-01
MO Center= -6.1D-01, -4.0D-01, -3.7D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.712670 3 C s 225 -13.291663 8 C s
130 -9.413247 5 C s 159 8.370956 6 C s
73 5.425699 3 C px 43 -4.774235 2 C s
221 4.747605 8 C s 39 -4.556907 2 C s
254 -4.202035 9 O s 102 -3.923872 4 C px
Vector 100 Occ=0.000000D+00 E= 4.107402D-01
MO Center= 2.4D-01, -1.8D-01, -7.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.599533 3 C s 130 -15.179172 5 C s
225 -8.401568 8 C s 102 -7.288068 4 C px
159 5.484771 6 C s 73 4.822649 3 C px
221 -4.194346 8 C s 103 -3.877085 4 C py
254 3.534090 9 O s 97 3.401454 4 C s
Vector 101 Occ=0.000000D+00 E= 4.160914D-01
MO Center= -1.4D+00, -1.4D+00, -9.2D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.484281 5 C s 16 4.971940 1 C py
126 -4.781315 5 C s 74 4.298362 3 C py
45 -3.357004 2 C py 14 -3.142507 1 C s
72 -3.048999 3 C s 75 2.612473 3 C pz
43 -2.505557 2 C s 227 -2.319484 8 C py
Vector 102 Occ=0.000000D+00 E= 4.270790D-01
MO Center= -7.5D-01, 1.6D-01, 1.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.595079 1 C s 225 12.621596 8 C s
72 -12.508007 3 C s 43 9.825387 2 C s
159 -8.776827 6 C s 161 -8.224631 6 C py
16 -6.424945 1 C py 130 -6.226131 5 C s
97 5.661144 4 C s 160 -5.651554 6 C px
Vector 103 Occ=0.000000D+00 E= 4.377530D-01
MO Center= -2.9D-01, -2.6D-01, -4.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.283843 3 C s 103 -5.717203 4 C py
102 -4.884163 4 C px 196 -4.379081 7 Cl s
14 -4.003591 1 C s 10 3.492682 1 C s
159 2.998230 6 C s 98 2.848096 4 C px
322 -2.843273 13 H s 130 -2.823164 5 C s
Vector 104 Occ=0.000000D+00 E= 4.425453D-01
MO Center= -1.5D+00, -1.4D+00, 5.8D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.796808 3 C s 130 -5.425449 5 C s
14 -4.040453 1 C s 44 -3.347117 2 C px
43 3.314889 2 C s 45 3.304664 2 C py
126 3.107728 5 C s 16 -2.442360 1 C py
159 -2.416180 6 C s 131 -2.308536 5 C px
Vector 105 Occ=0.000000D+00 E= 4.442843D-01
MO Center= -1.3D+00, -8.1D-01, 1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -11.803570 6 C s 43 10.777792 2 C s
225 10.654672 8 C s 73 -9.570513 3 C px
15 -6.451029 1 C px 161 -6.272560 6 C py
16 -5.309606 1 C py 45 5.216167 2 C py
72 -4.742922 3 C s 130 -4.622120 5 C s
Vector 106 Occ=0.000000D+00 E= 4.530696D-01
MO Center= -1.0D+00, -2.2D-01, 1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.386360 3 C s 73 -10.050274 3 C px
43 8.436237 2 C s 159 -7.571873 6 C s
14 -7.255873 1 C s 39 -5.054648 2 C s
15 -5.007076 1 C px 45 4.592912 2 C py
283 4.085834 10 O s 131 -3.822600 5 C px
Vector 107 Occ=0.000000D+00 E= 4.632467D-01
MO Center= -6.6D-01, -8.0D-01, 1.5D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 24.507406 5 C s 72 -15.575737 3 C s
97 10.506470 4 C s 196 -10.040970 7 Cl s
132 -8.975004 5 C py 14 -8.572065 1 C s
161 7.667034 6 C py 103 7.111154 4 C py
102 6.939426 4 C px 131 -6.036082 5 C px
Vector 108 Occ=0.000000D+00 E= 4.704117D-01
MO Center= -9.1D-01, 2.5D-01, -1.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.944677 3 C s 130 -12.591122 5 C s
14 -8.691410 1 C s 225 -7.973846 8 C s
155 -6.512486 6 C s 159 5.816963 6 C s
132 5.757522 5 C py 102 -5.684902 4 C px
10 5.644191 1 C s 196 5.356923 7 Cl s
Vector 109 Occ=0.000000D+00 E= 4.821222D-01
MO Center= -1.0D+00, -2.0D-01, 1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.795797 5 C s 159 12.292832 6 C s
43 -10.206694 2 C s 225 -9.504133 8 C s
15 8.419464 1 C px 161 8.425258 6 C py
132 7.026963 5 C py 44 6.984013 2 C px
10 6.297398 1 C s 14 -6.305964 1 C s
Vector 110 Occ=0.000000D+00 E= 4.874672D-01
MO Center= -2.6D-01, -1.5D-02, -8.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -16.374936 5 C s 72 16.157077 3 C s
225 -11.236989 8 C s 102 -10.552484 4 C px
73 9.080816 3 C px 221 -7.955427 8 C s
159 7.388850 6 C s 97 6.707330 4 C s
43 -5.993314 2 C s 14 5.350002 1 C s
Vector 111 Occ=0.000000D+00 E= 4.935913D-01
MO Center= 5.4D-02, 4.9D-01, 2.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.691332 3 C s 225 -14.999286 8 C s
221 -13.691204 8 C s 159 10.350843 6 C s
130 -8.056045 5 C s 43 -6.761458 2 C s
131 -6.114953 5 C px 39 5.627309 2 C s
16 5.417790 1 C py 73 5.229911 3 C px
Vector 112 Occ=0.000000D+00 E= 5.021851D-01
MO Center= -9.3D-01, 1.1D+00, 1.2D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.004883 3 C s 225 -9.168261 8 C s
130 -7.299273 5 C s 131 -6.330864 5 C px
14 -4.911217 1 C s 196 -4.820577 7 Cl s
132 -4.482311 5 C py 159 3.758526 6 C s
283 3.585608 10 O s 126 3.430171 5 C s
Vector 113 Occ=0.000000D+00 E= 5.219210D-01
MO Center= -6.3D-01, -3.9D-01, 2.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 34.406857 3 C s 130 -19.575108 5 C s
196 -16.088237 7 Cl s 225 -13.233449 8 C s
132 -12.857345 5 C py 131 -10.950897 5 C px
126 10.396939 5 C s 102 -5.512240 4 C px
68 -5.469444 3 C s 43 5.002752 2 C s
Vector 114 Occ=0.000000D+00 E= 5.249974D-01
MO Center= -6.0D-01, -2.6D-01, 1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 13.500858 7 Cl s 130 11.118735 5 C s
132 10.907616 5 C py 72 -9.298113 3 C s
126 -7.775643 5 C s 43 -6.472444 2 C s
16 5.731439 1 C py 14 -5.561389 1 C s
161 5.388375 6 C py 74 4.246223 3 C py
Vector 115 Occ=0.000000D+00 E= 5.382554D-01
MO Center= 6.6D-02, 9.7D-01, -1.6D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.618260 3 C s 225 -13.605720 8 C s
159 10.050962 6 C s 43 -5.782191 2 C s
14 -5.747976 1 C s 161 5.603263 6 C py
44 5.365929 2 C px 341 -4.815061 15 H s
221 -4.781680 8 C s 15 4.273327 1 C px
Vector 116 Occ=0.000000D+00 E= 5.485666D-01
MO Center= 4.4D-01, 8.9D-01, 3.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
341 5.734425 15 H s 44 -3.600127 2 C px
72 3.376911 3 C s 283 -3.357055 10 O s
196 -3.259151 7 Cl s 132 -3.101511 5 C py
130 -3.056848 5 C s 97 -2.696855 4 C s
70 -2.670260 3 C py 10 -2.633887 1 C s
Vector 117 Occ=0.000000D+00 E= 5.632135D-01
MO Center= 4.9D-01, 5.1D-01, 9.2D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.902192 3 C s 68 -14.960809 3 C s
14 -14.759651 1 C s 225 -9.437437 8 C s
39 9.149188 2 C s 130 -8.944038 5 C s
43 -6.759523 2 C s 132 6.786228 5 C py
196 6.700151 7 Cl s 159 6.094356 6 C s
Vector 118 Occ=0.000000D+00 E= 5.676471D-01
MO Center= 1.9D-01, 3.3D-01, -5.6D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.820736 3 C s 130 -11.868678 5 C s
10 10.845900 1 C s 159 -10.458334 6 C s
15 -9.672898 1 C px 225 9.571201 8 C s
43 8.350746 2 C s 14 -8.240114 1 C s
44 -7.926364 2 C px 45 7.778705 2 C py
Vector 119 Occ=0.000000D+00 E= 5.750554D-01
MO Center= 3.3D-02, 3.0D-01, 4.7D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.218027 2 C s 14 -5.259254 1 C s
196 4.617580 7 Cl s 97 4.174067 4 C s
68 -3.916311 3 C s 132 3.899236 5 C py
72 3.503877 3 C s 44 -3.380943 2 C px
254 -3.343602 9 O s 10 -3.031384 1 C s
Vector 120 Occ=0.000000D+00 E= 5.836785D-01
MO Center= -7.4D-01, 1.1D+00, 1.8D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.200129 1 C s 130 9.106918 5 C s
39 -6.063968 2 C s 72 -4.800580 3 C s
155 -3.925587 6 C s 16 3.884873 1 C py
301 -3.580234 11 H s 196 -3.355538 7 Cl s
102 3.110569 4 C px 6 -2.991324 1 C s
Vector 121 Occ=0.000000D+00 E= 5.912351D-01
MO Center= 1.0D-01, 9.4D-01, 3.7D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.272161 1 C s 130 -12.184393 5 C s
196 11.190837 7 Cl s 221 9.737384 8 C s
44 7.659642 2 C px 39 7.009366 2 C s
161 -6.914750 6 C py 155 6.543735 6 C s
72 -6.350833 3 C s 131 6.176501 5 C px
Vector 122 Occ=0.000000D+00 E= 5.994313D-01
MO Center= -8.8D-01, 1.3D+00, -4.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.373409 1 C s 130 -12.631845 5 C s
10 -11.236462 1 C s 72 -10.144382 3 C s
159 -9.011074 6 C s 161 -8.855491 6 C py
16 -8.808234 1 C py 43 8.702363 2 C s
225 8.691613 8 C s 155 5.910402 6 C s
Vector 123 Occ=0.000000D+00 E= 6.072553D-01
MO Center= -9.4D-01, 6.3D-01, -1.8D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.775256 3 C s 130 -12.039104 5 C s
16 -7.005820 1 C py 39 -6.110849 2 C s
225 -5.897140 8 C s 132 -5.476774 5 C py
45 4.812940 2 C py 131 -4.550679 5 C px
11 4.389328 1 C px 180 -4.280898 7 Cl s
Vector 124 Occ=0.000000D+00 E= 6.170338D-01
MO Center= -1.5D-01, 1.3D-01, -3.1D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.603712 3 C s 225 -15.479471 8 C s
159 12.541471 6 C s 130 -10.849035 5 C s
155 -10.359047 6 C s 73 9.300752 3 C px
102 -8.888537 4 C px 39 8.354204 2 C s
126 7.149628 5 C s 43 -6.751498 2 C s
Vector 125 Occ=0.000000D+00 E= 6.264541D-01
MO Center= 8.7D-02, 1.1D+00, -1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.734793 5 C s 15 11.435231 1 C px
43 -9.600837 2 C s 159 8.317046 6 C s
161 7.932219 6 C py 45 -7.808271 2 C py
72 -6.831186 3 C s 73 5.299583 3 C px
160 -5.286992 6 C px 14 -5.202244 1 C s
Vector 126 Occ=0.000000D+00 E= 6.357226D-01
MO Center= -9.9D-01, -5.6D-01, 7.1D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 19.002272 7 Cl s 43 -12.389240 2 C s
132 12.062896 5 C py 159 9.071755 6 C s
180 -8.811517 7 Cl s 15 7.731506 1 C px
225 -7.260010 8 C s 16 6.818398 1 C py
161 6.653238 6 C py 73 6.390063 3 C px
Vector 127 Occ=0.000000D+00 E= 6.393938D-01
MO Center= -4.5D-01, 5.4D-02, 3.3D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.385805 1 C s 130 -23.797305 5 C s
225 -17.608507 8 C s 126 12.793725 5 C s
159 10.969783 6 C s 10 -10.898958 1 C s
73 10.817729 3 C px 74 -9.843459 3 C py
44 9.065165 2 C px 15 6.901955 1 C px
Vector 128 Occ=0.000000D+00 E= 6.432597D-01
MO Center= -6.3D-01, 5.8D-01, 8.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.899877 3 C s 196 -7.403606 7 Cl s
225 -5.575455 8 C s 130 -5.234947 5 C s
132 -4.988638 5 C py 159 3.909113 6 C s
73 3.809167 3 C px 102 -3.749083 4 C px
180 3.007877 7 Cl s 39 2.836500 2 C s
Vector 129 Occ=0.000000D+00 E= 6.491737D-01
MO Center= -9.7D-01, 3.8D-01, -3.7D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 39.359461 3 C s 130 -17.288420 5 C s
14 -16.091838 1 C s 160 13.202895 6 C px
225 -10.997576 8 C s 131 -10.127586 5 C px
45 8.641877 2 C py 103 -7.272089 4 C py
15 -6.511250 1 C px 155 -6.226541 6 C s
Vector 130 Occ=0.000000D+00 E= 6.629162D-01
MO Center= 1.3D-01, 4.2D-01, -1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.900306 1 C s 225 -13.470969 8 C s
73 12.514973 3 C px 130 -11.407938 5 C s
159 11.459626 6 C s 132 -9.187495 5 C py
15 9.103729 1 C px 74 -8.607213 3 C py
103 8.461007 4 C py 221 8.214523 8 C s
Vector 131 Occ=0.000000D+00 E= 6.659095D-01
MO Center= -8.8D-01, -2.6D-01, -4.0D-03, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.618485 3 C s 14 -26.269129 1 C s
225 -14.439890 8 C s 155 -12.830911 6 C s
103 -12.469263 4 C py 43 -12.061241 2 C s
159 11.988457 6 C s 160 11.777268 6 C px
161 11.423153 6 C py 132 9.936930 5 C py
Vector 132 Occ=0.000000D+00 E= 6.754073D-01
MO Center= -9.0D-02, 5.0D-01, 5.3D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.434480 5 C s 225 10.656474 8 C s
73 -8.711120 3 C px 159 -8.173094 6 C s
14 -7.774729 1 C s 45 -7.498191 2 C py
15 -6.859756 1 C px 74 6.874792 3 C py
155 6.842473 6 C s 196 -6.536106 7 Cl s
Vector 133 Occ=0.000000D+00 E= 6.839463D-01
MO Center= 5.1D-02, 2.7D-01, 2.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 11.728549 7 Cl s 221 -9.971546 8 C s
130 -9.145141 5 C s 97 -7.437425 4 C s
45 6.800767 2 C py 10 6.691706 1 C s
132 5.367551 5 C py 39 5.015297 2 C s
103 4.859707 4 C py 312 -4.699590 12 H s
Vector 134 Occ=0.000000D+00 E= 6.969505D-01
MO Center= 3.1D-01, 1.7D-01, -2.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.567102 1 C s 130 -9.448923 5 C s
225 -9.263532 8 C s 44 7.877414 2 C px
159 6.271265 6 C s 221 -6.239559 8 C s
254 5.708629 9 O s 73 4.586662 3 C px
74 -4.270924 3 C py 132 -4.204447 5 C py
Vector 135 Occ=0.000000D+00 E= 7.214142D-01
MO Center= -4.0D-01, 3.0D-01, -6.0D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.081695 4 C s 14 -8.024163 1 C s
72 7.606742 3 C s 196 -7.321268 7 Cl s
44 -6.724418 2 C px 221 6.703160 8 C s
225 6.554804 8 C s 68 -5.881669 3 C s
15 -5.184470 1 C px 159 -5.204036 6 C s
Vector 136 Occ=0.000000D+00 E= 7.254849D-01
MO Center= 9.8D-01, 7.0D-01, -6.5D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.632961 3 C s 39 9.834361 2 C s
69 9.282121 3 C px 14 -8.283972 1 C s
222 8.200418 8 C px 155 5.300077 6 C s
15 -5.017126 1 C px 44 -4.860785 2 C px
130 -4.867670 5 C s 41 -4.787580 2 C py
Vector 137 Occ=0.000000D+00 E= 7.349603D-01
MO Center= -3.0D-01, 1.9D-01, 1.0D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.613317 1 C s 126 6.580870 5 C s
97 -6.322723 4 C s 68 5.700244 3 C s
130 -5.578270 5 C s 155 -4.886653 6 C s
16 -4.667309 1 C py 74 -4.440453 3 C py
39 -4.211646 2 C s 225 -3.917940 8 C s
Vector 138 Occ=0.000000D+00 E= 7.459445D-01
MO Center= -4.3D-01, 6.2D-01, 4.6D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.668332 5 C s 97 -11.143849 4 C s
225 9.134334 8 C s 16 -8.910897 1 C py
43 8.291076 2 C s 68 7.846410 3 C s
159 -7.681086 6 C s 155 -6.861872 6 C s
10 6.486120 1 C s 39 -5.969717 2 C s
Vector 139 Occ=0.000000D+00 E= 7.580916D-01
MO Center= -6.9D-01, 5.4D-02, -8.3D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.018710 5 C s 10 7.049429 1 C s
39 -5.840088 2 C s 155 -5.627652 6 C s
14 -5.370124 1 C s 68 4.524803 3 C s
43 4.303626 2 C s 73 -4.075069 3 C px
225 3.848335 8 C s 97 -3.608890 4 C s
Vector 140 Occ=0.000000D+00 E= 7.885686D-01
MO Center= -8.2D-01, 2.5D-01, 5.9D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.959298 5 C s 14 -9.620343 1 C s
70 9.629172 3 C py 157 -8.526505 6 C py
159 7.596075 6 C s 43 -7.384249 2 C s
161 7.416003 6 C py 99 6.665458 4 C py
126 -6.581593 5 C s 11 -6.363407 1 C px
Vector 141 Occ=0.000000D+00 E= 7.963752D-01
MO Center= 8.0D-01, 9.2D-01, 1.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.874233 2 C s 14 8.510267 1 C s
225 -7.667365 8 C s 72 -7.628128 3 C s
159 7.424860 6 C s 70 -7.367464 3 C py
97 -6.834976 4 C s 44 6.568555 2 C px
43 -5.771220 2 C s 221 5.679875 8 C s
Vector 142 Occ=0.000000D+00 E= 8.128708D-01
MO Center= 3.1D-01, 6.4D-01, 1.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.720394 3 C s 97 -5.382171 4 C s
39 5.353791 2 C s 221 -5.367845 8 C s
10 -5.190119 1 C s 69 3.829615 3 C px
223 3.386044 8 C py 156 2.988770 6 C px
250 2.985365 9 O s 70 -2.830834 3 C py
Vector 143 Occ=0.000000D+00 E= 8.547219D-01
MO Center= -1.0D-01, 4.7D-01, 3.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.007412 3 C s 39 -6.884389 2 C s
70 6.716518 3 C py 98 5.158597 4 C px
127 4.504678 5 C px 40 -4.274694 2 C px
97 -4.229874 4 C s 41 4.177442 2 C py
72 4.002720 3 C s 221 -3.324403 8 C s
Vector 144 Occ=0.000000D+00 E= 8.686290D-01
MO Center= 3.3D-01, 5.2D-01, 1.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 9.553499 3 C py 68 -8.129040 3 C s
40 -6.401049 2 C px 98 5.901397 4 C px
97 5.426463 4 C s 72 -4.823386 3 C s
99 4.638387 4 C py 221 4.582645 8 C s
127 4.299315 5 C px 39 -4.070671 2 C s
Vector 145 Occ=0.000000D+00 E= 8.750945D-01
MO Center= 5.6D-01, 7.5D-01, -2.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.611224 3 C s 159 6.604108 6 C s
283 -6.242786 10 O s 126 6.196001 5 C s
225 -6.198269 8 C s 223 5.989367 8 C py
73 5.569896 3 C px 97 -5.507395 4 C s
14 4.906670 1 C s 254 4.162262 9 O s
Vector 146 Occ=0.000000D+00 E= 8.769919D-01
MO Center= 3.8D-01, 4.0D-01, 4.2D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.697698 3 C s 97 -8.547200 4 C s
225 -6.925740 8 C s 69 -6.022374 3 C px
159 5.137785 6 C s 44 3.990441 2 C px
283 3.537573 10 O s 102 3.386513 4 C px
130 3.225840 5 C s 127 3.085996 5 C px
Vector 147 Occ=0.000000D+00 E= 9.084610D-01
MO Center= -1.1D+00, -9.8D-01, 7.1D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 8.354580 5 C px 180 7.729163 7 Cl s
97 -6.963564 4 C s 155 4.547812 6 C s
99 3.355388 4 C py 98 3.267735 4 C px
72 3.230341 3 C s 39 -2.964069 2 C s
179 -2.757172 7 Cl s 41 2.561236 2 C py
Vector 148 Occ=0.000000D+00 E= 9.200856D-01
MO Center= -7.9D-01, -4.8D-01, 1.6D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -9.345067 6 C s 97 8.853720 4 C s
225 -7.117918 8 C s 180 6.784483 7 Cl s
128 5.994785 5 C py 159 5.832791 6 C s
39 -5.617432 2 C s 127 -5.586190 5 C px
72 4.506605 3 C s 70 3.661037 3 C py
Vector 149 Occ=0.000000D+00 E= 9.465998D-01
MO Center= 3.7D-01, 5.1D-01, 7.0D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.599265 4 C s 70 5.945033 3 C py
10 -4.582740 1 C s 126 -4.293390 5 C s
156 4.020598 6 C px 14 -3.752471 1 C s
12 3.395880 1 C py 155 2.978974 6 C s
68 -2.819532 3 C s 72 2.722788 3 C s
Vector 150 Occ=0.000000D+00 E= 9.554805D-01
MO Center= 6.0D-02, 6.1D-01, 2.6D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 6.772097 8 C s 10 5.173586 1 C s
283 -4.899715 10 O s 72 -4.662042 3 C s
155 -4.185934 6 C s 14 3.672339 1 C s
39 -3.506780 2 C s 126 3.152539 5 C s
73 2.607217 3 C px 69 -2.335868 3 C px
Vector 151 Occ=0.000000D+00 E= 9.856723D-01
MO Center= -3.4D-02, 8.2D-01, 3.7D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.603831 4 C s 283 5.775831 10 O s
39 -5.546473 2 C s 70 4.262455 3 C py
155 -4.176397 6 C s 221 -4.185500 8 C s
130 -3.926562 5 C s 127 -3.869386 5 C px
10 3.509108 1 C s 12 -3.385317 1 C py
Vector 152 Occ=0.000000D+00 E= 9.893097D-01
MO Center= -1.3D-01, 1.9D-01, -2.2D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.463068 5 C s 128 6.803407 5 C py
180 6.461340 7 Cl s 97 -6.424618 4 C s
72 -5.704745 3 C s 39 4.871882 2 C s
99 -4.725588 4 C py 127 4.563314 5 C px
126 3.923358 5 C s 250 3.811266 9 O s
Vector 153 Occ=0.000000D+00 E= 1.006281D+00
MO Center= 5.0D-01, 7.3D-01, 1.1D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.753673 1 C s 39 -9.626078 2 C s
155 -9.249805 6 C s 97 5.615208 4 C s
68 4.875251 3 C s 12 -4.756114 1 C py
127 -4.427776 5 C px 41 4.057449 2 C py
130 -3.718578 5 C s 11 3.619520 1 C px
Vector 154 Occ=0.000000D+00 E= 1.017099D+00
MO Center= 1.0D+00, 1.0D+00, 8.2D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 3.591231 5 C px 126 3.462243 5 C s
130 3.314904 5 C s 97 -2.985544 4 C s
180 2.784164 7 Cl s 128 2.704838 5 C py
159 2.457145 6 C s 254 -2.426863 9 O s
283 -2.349658 10 O s 14 -2.240067 1 C s
Vector 155 Occ=0.000000D+00 E= 1.034331D+00
MO Center= -5.4D-01, 7.2D-01, -9.9D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.433259 1 C s 196 -4.273331 7 Cl s
132 -3.914613 5 C py 126 3.843479 5 C s
14 3.788912 1 C s 68 3.606032 3 C s
12 -2.544519 1 C py 97 2.497544 4 C s
157 2.363125 6 C py 127 -2.273695 5 C px
Vector 156 Occ=0.000000D+00 E= 1.042580D+00
MO Center= 1.7D-01, 5.2D-01, 7.2D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 4.880803 8 C s 155 4.677058 6 C s
68 -4.035989 3 C s 69 -3.923512 3 C px
39 3.407595 2 C s 130 3.098031 5 C s
70 -3.018206 3 C py 279 -2.887770 10 O s
97 -2.609118 4 C s 102 2.538853 4 C px
Vector 157 Occ=0.000000D+00 E= 1.049944D+00
MO Center= 2.9D-01, 4.2D-01, -1.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 10.853838 8 C s 69 -9.748331 3 C px
97 -7.138511 4 C s 222 -3.568369 8 C px
98 3.490923 4 C px 159 -3.440143 6 C s
155 3.349028 6 C s 39 -2.625605 2 C s
43 2.604387 2 C s 73 -2.563858 3 C px
Vector 158 Occ=0.000000D+00 E= 1.071266D+00
MO Center= 4.4D-01, 1.1D+00, 4.1D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.894301 6 C s 225 -7.095173 8 C s
97 6.905083 4 C s 72 6.567729 3 C s
279 -5.502500 10 O s 70 4.792486 3 C py
99 4.562361 4 C py 283 4.530913 10 O s
159 4.261033 6 C s 250 -3.893249 9 O s
Vector 159 Occ=0.000000D+00 E= 1.079708D+00
MO Center= 1.1D+00, 8.4D-01, -6.5D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.823839 2 C s 72 9.116293 3 C s
10 -8.451459 1 C s 68 -7.726051 3 C s
14 -7.306588 1 C s 44 -6.901239 2 C px
69 6.396953 3 C px 41 -6.230478 2 C py
159 -6.208753 6 C s 225 5.902220 8 C s
Vector 160 Occ=0.000000D+00 E= 1.086331D+00
MO Center= 8.1D-01, 5.0D-01, 1.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.847381 6 C s 39 9.144616 2 C s
10 -8.664765 1 C s 72 6.814305 3 C s
126 -5.495290 5 C s 156 5.513221 6 C px
279 5.264066 10 O s 130 -4.782297 5 C s
128 -4.243003 5 C py 283 -3.887565 10 O s
Vector 161 Occ=0.000000D+00 E= 1.101213D+00
MO Center= 1.4D+00, 1.2D+00, 2.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.654050 3 C s 39 -9.911107 2 C s
68 8.371356 3 C s 130 -6.409674 5 C s
70 5.920690 3 C py 97 5.896295 4 C s
41 5.391568 2 C py 14 -5.299396 1 C s
102 -4.529498 4 C px 155 -3.745379 6 C s
Vector 162 Occ=0.000000D+00 E= 1.115597D+00
MO Center= 1.1D+00, 4.2D-01, -1.9D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.257164 3 C s 155 14.949930 6 C s
39 13.657130 2 C s 130 -11.905004 5 C s
225 -11.265765 8 C s 10 -9.152761 1 C s
68 -8.461024 3 C s 126 -8.134519 5 C s
159 7.368055 6 C s 128 -5.804828 5 C py
Vector 163 Occ=0.000000D+00 E= 1.129564D+00
MO Center= 2.4D+00, 7.9D-01, -2.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.689211 4 C s 72 -7.748618 3 C s
68 -7.636886 3 C s 10 -7.553965 1 C s
155 5.492899 6 C s 126 -5.273292 5 C s
254 5.009341 9 O s 283 -4.708488 10 O s
225 4.404315 8 C s 227 3.941896 8 C py
Vector 164 Occ=0.000000D+00 E= 1.136284D+00
MO Center= 6.5D-01, 7.8D-01, -3.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -8.170249 3 C s 10 8.127459 1 C s
39 -8.044538 2 C s 155 -7.355236 6 C s
225 4.938711 8 C s 130 4.785779 5 C s
40 4.535328 2 C px 68 4.244717 3 C s
159 -4.029461 6 C s 156 -3.593182 6 C px
Vector 165 Occ=0.000000D+00 E= 1.154693D+00
MO Center= -4.7D-01, 3.0D-01, 2.6D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 37.565692 4 C s 10 -32.951225 1 C s
126 -26.390234 5 C s 39 25.399201 2 C s
155 23.637458 6 C s 68 -22.735312 3 C s
69 13.457429 3 C px 156 12.148440 6 C px
14 11.736642 1 C s 99 11.792144 4 C py
Vector 166 Occ=0.000000D+00 E= 1.161439D+00
MO Center= 2.2D-02, 3.3D-01, -1.1D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 22.324029 6 C s 39 21.885114 2 C s
97 21.867278 4 C s 68 -19.182877 3 C s
69 18.712703 3 C px 126 -17.368200 5 C s
10 -14.672384 1 C s 221 -13.711254 8 C s
99 11.929546 4 C py 41 -10.177532 2 C py
Vector 167 Occ=0.000000D+00 E= 1.170405D+00
MO Center= 1.0D+00, 5.0D-01, -1.7D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.527563 2 C s 126 -13.565633 5 C s
68 -8.139407 3 C s 72 -7.504909 3 C s
130 7.183795 5 C s 98 -6.972377 4 C px
41 -6.571495 2 C py 10 -6.362822 1 C s
155 5.949400 6 C s 69 5.610546 3 C px
Vector 168 Occ=0.000000D+00 E= 1.183761D+00
MO Center= 6.3D-01, 2.7D-01, -1.2D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 16.257496 5 C s 68 9.046926 3 C s
97 -7.213735 4 C s 155 -6.451211 6 C s
98 6.137755 4 C px 221 -6.117261 8 C s
39 -5.666317 2 C s 222 4.349648 8 C px
127 4.227193 5 C px 156 -4.185490 6 C px
Vector 169 Occ=0.000000D+00 E= 1.191229D+00
MO Center= 3.4D-01, 1.2D-01, -8.0D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 19.093490 5 C s 68 17.077101 3 C s
72 16.763671 3 C s 39 -16.518700 2 C s
97 -14.270334 4 C s 10 14.054814 1 C s
155 -11.519976 6 C s 221 -8.421287 8 C s
41 7.427645 2 C py 130 -7.337460 5 C s
Vector 170 Occ=0.000000D+00 E= 1.199729D+00
MO Center= 1.0D+00, 8.0D-01, -5.8D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 20.614925 3 C s 10 18.500136 1 C s
155 -18.499026 6 C s 126 9.668412 5 C s
221 -8.523247 8 C s 156 -8.014597 6 C px
222 7.115381 8 C px 97 -6.800567 4 C s
43 -6.276660 2 C s 39 -6.150300 2 C s
Vector 171 Occ=0.000000D+00 E= 1.225164D+00
MO Center= 8.0D-01, 8.4D-01, -1.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.209764 3 C s 225 -9.008005 8 C s
250 -7.551540 9 O s 14 -6.777552 1 C s
159 5.969351 6 C s 126 -4.852523 5 C s
161 4.864402 6 C py 131 -4.538181 5 C px
43 -4.356297 2 C s 10 3.971617 1 C s
Vector 172 Occ=0.000000D+00 E= 1.235928D+00
MO Center= 8.8D-01, 4.5D-01, -3.5D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.232570 3 C s 130 -9.780572 5 C s
221 -8.713335 8 C s 131 -5.791012 5 C px
155 5.531055 6 C s 11 5.383453 1 C px
39 -5.292014 2 C s 14 -5.037485 1 C s
225 -4.911285 8 C s 126 4.821452 5 C s
Vector 173 Occ=0.000000D+00 E= 1.250382D+00
MO Center= 1.5D-01, 4.6D-01, -8.4D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.230972 6 C s 14 5.839219 1 C s
72 -5.675590 3 C s 39 -5.186537 2 C s
126 -4.730364 5 C s 221 4.089157 8 C s
98 -3.766430 4 C px 156 3.636555 6 C px
127 -3.114140 5 C px 132 -3.059463 5 C py
Vector 174 Occ=0.000000D+00 E= 1.282554D+00
MO Center= 7.4D-02, 1.0D+00, -4.6D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.292914 6 C s 225 -12.477574 8 C s
43 -10.112014 2 C s 11 -9.446034 1 C px
39 8.755035 2 C s 40 -8.711524 2 C px
15 8.569283 1 C px 68 8.218553 3 C s
44 7.440537 2 C px 130 7.014508 5 C s
Vector 175 Occ=0.000000D+00 E= 1.286026D+00
MO Center= -1.2D+00, 8.5D-01, 8.4D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.899235 5 C s 130 -10.151944 5 C s
72 8.551398 3 C s 10 -6.165455 1 C s
14 5.281290 1 C s 225 -4.952885 8 C s
221 -4.643128 8 C s 157 4.617734 6 C py
39 4.100000 2 C s 128 4.045738 5 C py
Vector 176 Occ=0.000000D+00 E= 1.300659D+00
MO Center= 1.2D-01, 7.0D-01, -2.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.999650 3 C s 68 -12.788524 3 C s
14 -10.179641 1 C s 97 9.880783 4 C s
221 -7.995088 8 C s 39 6.836899 2 C s
10 6.319380 1 C s 250 6.251661 9 O s
155 -5.756185 6 C s 225 -5.586101 8 C s
Vector 177 Occ=0.000000D+00 E= 1.305299D+00
MO Center= 8.3D-02, 7.5D-01, -2.1D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.025457 3 C s 72 -13.463031 3 C s
130 7.147639 5 C s 221 -6.813149 8 C s
14 5.840836 1 C s 40 -4.463232 2 C px
10 -4.429946 1 C s 69 4.028161 3 C px
11 -3.881234 1 C px 15 3.621204 1 C px
Vector 178 Occ=0.000000D+00 E= 1.316066D+00
MO Center= -3.7D-01, 1.4D+00, 9.4D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 17.190569 1 C s 14 -9.233888 1 C s
72 8.769015 3 C s 40 7.316153 2 C px
97 -6.861907 4 C s 45 4.795180 2 C py
39 -4.752677 2 C s 221 -4.474051 8 C s
157 -4.059579 6 C py 70 -4.019057 3 C py
Vector 179 Occ=0.000000D+00 E= 1.328704D+00
MO Center= 1.6D-02, 6.7D-01, 8.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.748714 3 C s 221 -6.665485 8 C s
126 5.532025 5 C s 10 -5.185836 1 C s
157 4.511390 6 C py 130 -4.376381 5 C s
14 4.289268 1 C s 127 -3.875817 5 C px
155 -3.624937 6 C s 128 3.248719 5 C py
Vector 180 Occ=0.000000D+00 E= 1.336445D+00
MO Center= -3.8D-02, 4.0D-01, 1.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.984441 5 C s 72 6.592984 3 C s
69 -5.792441 3 C px 97 -5.139798 4 C s
225 -5.087416 8 C s 155 -4.880107 6 C s
130 -4.671991 5 C s 68 -3.928543 3 C s
98 3.442872 4 C px 222 -2.964723 8 C px
Vector 181 Occ=0.000000D+00 E= 1.339424D+00
MO Center= -9.9D-01, 1.0D-01, 1.2D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.789454 5 C s 97 -8.657746 4 C s
68 -7.653252 3 C s 132 6.198333 5 C py
196 5.806610 7 Cl s 39 5.711487 2 C s
98 4.643357 4 C px 127 4.539209 5 C px
155 -4.386021 6 C s 128 3.635738 5 C py
Vector 182 Occ=0.000000D+00 E= 1.351375D+00
MO Center= -5.8D-01, 8.2D-02, 2.6D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 15.115765 5 C s 72 10.913343 3 C s
68 -9.609866 3 C s 225 -7.948300 8 C s
130 -6.848143 5 C s 39 6.602277 2 C s
132 -6.403982 5 C py 196 -6.167875 7 Cl s
73 4.850652 3 C px 131 -3.841020 5 C px
Vector 183 Occ=0.000000D+00 E= 1.372626D+00
MO Center= -1.9D-01, 6.4D-02, 4.6D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.091287 4 C s 68 -9.525828 3 C s
127 -7.382449 5 C px 126 -7.108666 5 C s
14 6.449655 1 C s 98 -5.473994 4 C px
225 -5.405167 8 C s 159 4.843710 6 C s
44 4.277566 2 C px 10 3.809915 1 C s
Vector 184 Occ=0.000000D+00 E= 1.376620D+00
MO Center= -5.3D-02, 6.0D-01, -8.9D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.858509 3 C s 39 -10.692662 2 C s
155 -8.490586 6 C s 221 -8.018997 8 C s
225 5.372402 8 C s 14 -5.120212 1 C s
250 5.080554 9 O s 16 -4.178312 1 C py
159 -3.892719 6 C s 69 -3.632599 3 C px
Vector 185 Occ=0.000000D+00 E= 1.391341D+00
MO Center= -7.2D-01, 1.0D+00, -6.3D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.530601 4 C s 39 -13.316122 2 C s
155 -11.972314 6 C s 10 9.746925 1 C s
127 -5.474830 5 C px 11 5.317520 1 C px
250 -4.908690 9 O s 15 4.629651 1 C px
156 -4.379465 6 C px 68 -3.979517 3 C s
Vector 186 Occ=0.000000D+00 E= 1.414548D+00
MO Center= 1.1D+00, 1.3D+00, 2.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.652493 1 C s 130 -9.650675 5 C s
68 6.563993 3 C s 97 -5.988756 4 C s
14 5.681844 1 C s 126 5.637359 5 C s
40 5.337957 2 C px 155 -5.154058 6 C s
11 5.070450 1 C px 221 -4.729553 8 C s
Vector 187 Occ=0.000000D+00 E= 1.425182D+00
MO Center= -3.8D-01, 1.2D+00, -2.4D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 19.419344 6 C s 72 -14.229718 3 C s
130 11.341110 5 C s 126 -10.271501 5 C s
225 9.933918 8 C s 10 -7.399191 1 C s
159 -7.135329 6 C s 39 -6.698246 2 C s
73 -6.622862 3 C px 12 6.244635 1 C py
Vector 188 Occ=0.000000D+00 E= 1.431466D+00
MO Center= -3.2D-01, 5.2D-01, -2.1D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 19.287523 5 C s 39 -19.026781 2 C s
97 -18.956319 4 C s 68 18.568894 3 C s
10 17.588576 1 C s 155 -11.405935 6 C s
72 -9.976669 3 C s 130 5.759391 5 C s
156 -5.650483 6 C px 69 -5.543610 3 C px
Vector 189 Occ=0.000000D+00 E= 1.449322D+00
MO Center= 3.6D-01, 3.3D-01, -4.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 18.918131 3 C py 97 12.338873 4 C s
126 -11.088309 5 C s 39 -10.983385 2 C s
99 10.567366 4 C py 40 -10.460975 2 C px
157 -9.682754 6 C py 98 8.636506 4 C px
155 8.651731 6 C s 127 8.059391 5 C px
Vector 190 Occ=0.000000D+00 E= 1.469653D+00
MO Center= 4.1D-01, 4.8D-01, -3.0D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.567762 3 C s 225 -9.735342 8 C s
155 -9.526673 6 C s 68 -7.587321 3 C s
130 -7.575825 5 C s 159 6.006862 6 C s
39 5.240544 2 C s 160 4.459336 6 C px
43 -4.318573 2 C s 73 4.079317 3 C px
Vector 191 Occ=0.000000D+00 E= 1.505832D+00
MO Center= 1.1D-01, 2.6D-01, 3.8D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -20.946047 4 C s 68 19.783693 3 C s
126 18.069430 5 C s 39 -17.625252 2 C s
155 -16.781607 6 C s 10 15.965326 1 C s
14 5.599739 1 C s 12 -3.784405 1 C py
222 3.749596 8 C px 64 -3.695845 3 C s
Vector 192 Occ=0.000000D+00 E= 1.512308D+00
MO Center= -4.9D-01, 6.3D-01, -8.2D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -7.789004 3 C s 14 7.705828 1 C s
155 4.955721 6 C s 70 -4.398907 3 C py
10 -4.362491 1 C s 16 -4.133293 1 C py
68 3.913843 3 C s 98 -3.811120 4 C px
132 -3.427979 5 C py 40 3.268151 2 C px
Vector 193 Occ=0.000000D+00 E= 1.524983D+00
MO Center= -9.0D-01, 1.1D+00, 8.6D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.773305 1 C s 72 -10.970964 3 C s
10 -10.827705 1 C s 97 -10.749923 4 C s
130 -10.638774 5 C s 16 -7.919928 1 C py
74 -7.053646 3 C py 103 6.741395 4 C py
15 5.891582 1 C px 132 -5.832468 5 C py
Vector 194 Occ=0.000000D+00 E= 1.564469D+00
MO Center= 1.4D+00, 3.1D-01, -2.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.349623 3 C s 39 -14.329750 2 C s
10 10.553766 1 C s 97 -10.318009 4 C s
126 9.792934 5 C s 221 -8.719715 8 C s
155 -7.050385 6 C s 14 -6.828735 1 C s
69 -5.079845 3 C px 99 -5.103779 4 C py
Vector 195 Occ=0.000000D+00 E= 1.597759D+00
MO Center= 1.3D+00, 1.1D+00, 1.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 7.404782 8 C s 283 -4.999745 10 O s
68 -3.994932 3 C s 69 3.961403 3 C px
130 3.955002 5 C s 225 3.788061 8 C s
235 -3.473872 8 C dxx 41 -3.369372 2 C py
222 3.230799 8 C px 72 -3.209509 3 C s
Vector 196 Occ=0.000000D+00 E= 1.651500D+00
MO Center= 7.4D-01, 7.1D-01, -7.5D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.773893 3 C s 97 -4.855096 4 C s
10 4.682592 1 C s 39 -4.672227 2 C s
72 -4.327701 3 C s 225 3.909816 8 C s
159 -3.245387 6 C s 99 -2.951652 4 C py
69 -2.788700 3 C px 43 2.738352 2 C s
Vector 197 Occ=0.000000D+00 E= 1.656630D+00
MO Center= -2.8D-01, 7.1D-01, -1.8D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.192299 3 C s 130 -11.412178 5 C s
225 -5.711794 8 C s 160 5.530095 6 C px
45 5.300558 2 C py 68 3.802882 3 C s
131 -3.696842 5 C px 102 -3.631978 4 C px
41 3.394729 2 C py 14 -3.357381 1 C s
Vector 198 Occ=0.000000D+00 E= 1.670657D+00
MO Center= 6.2D-01, 5.3D-01, -6.1D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.189319 2 C s 130 -6.165103 5 C s
14 5.112531 1 C s 70 -5.042868 3 C py
98 -4.824883 4 C px 69 3.495092 3 C px
127 -3.495825 5 C px 157 3.370974 6 C py
12 3.324046 1 C py 155 3.336763 6 C s
Vector 199 Occ=0.000000D+00 E= 1.693486D+00
MO Center= 1.3D-02, 2.6D-01, -1.9D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.585859 3 C s 14 -7.519526 1 C s
155 -5.954768 6 C s 99 -4.643022 4 C py
68 4.534840 3 C s 103 -4.159131 4 C py
70 -3.847611 3 C py 131 -3.652987 5 C px
321 -3.487579 13 H s 225 -3.280065 8 C s
Vector 200 Occ=0.000000D+00 E= 1.750258D+00
MO Center= 1.7D+00, 1.0D+00, 2.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.268433 3 C s 39 -4.956032 2 C s
97 -4.478216 4 C s 10 3.940256 1 C s
155 -3.788874 6 C s 126 3.168828 5 C s
83 -2.401105 3 C dxy 72 -2.330795 3 C s
69 -2.097558 3 C px 99 -2.077732 4 C py
Vector 201 Occ=0.000000D+00 E= 1.792584D+00
MO Center= -1.7D+00, -1.8D+00, 1.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 14.903601 7 Cl s 196 -14.743099 7 Cl s
97 8.689601 4 C s 155 8.195617 6 C s
132 -7.450285 5 C py 126 -7.406749 5 C s
43 6.478867 2 C s 225 5.038571 8 C s
209 -4.961597 7 Cl dyy 10 -4.819134 1 C s
Vector 202 Occ=0.000000D+00 E= 1.813420D+00
MO Center= -3.3D-01, -1.5D-01, 1.5D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.046825 3 C s 170 -3.284171 6 C dxy
141 2.828886 5 C dxy 14 -2.780075 1 C s
112 2.601491 4 C dxy 97 2.392925 4 C s
68 -2.307354 3 C s 11 2.219006 1 C px
40 2.203335 2 C px 114 2.174222 4 C dyy
Vector 203 Occ=0.000000D+00 E= 1.850053D+00
MO Center= 2.2D+00, 3.3D-01, -3.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 3.043044 8 C s 235 -2.918775 8 C dxx
14 -2.685723 1 C s 127 -2.658943 5 C px
250 2.661009 9 O s 98 -2.344796 4 C px
217 -2.249548 8 C s 159 -2.125913 6 C s
238 -1.980782 8 C dyy 239 -1.983750 8 C dyz
Vector 204 Occ=0.000000D+00 E= 1.915780D+00
MO Center= -4.5D-01, 4.3D-01, 1.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.469257 3 C py 155 -4.703873 6 C s
97 4.450368 4 C s 10 4.284544 1 C s
12 -3.690553 1 C py 157 -3.393242 6 C py
14 -2.964691 1 C s 83 2.869460 3 C dxy
39 -2.852863 2 C s 99 2.779817 4 C py
Vector 205 Occ=0.000000D+00 E= 1.958046D+00
MO Center= -5.5D-02, 5.3D-01, 3.8D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.751730 2 C s 10 -4.740772 1 C s
320 -3.882055 13 H s 114 3.687264 4 C dyy
130 -3.550996 5 C s 27 -3.395349 1 C dyy
112 -3.305017 4 C dxy 169 3.303309 6 C dxx
69 3.051555 3 C px 330 -3.057261 14 H s
Vector 206 Occ=0.000000D+00 E= 1.969104D+00
MO Center= -9.9D-01, 9.0D-01, -2.4D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.324998 1 C s 39 -6.031476 2 C s
25 4.784629 1 C dxy 54 4.645266 2 C dxy
155 -4.117969 6 C s 170 3.649222 6 C dxy
196 3.509415 7 Cl s 40 3.282807 2 C px
14 3.160805 1 C s 180 -3.051289 7 Cl s
Vector 207 Occ=0.000000D+00 E= 1.980920D+00
MO Center= -3.1D-01, 2.2D-01, -1.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 6.726907 7 Cl s 180 -6.010821 7 Cl s
126 -4.672913 5 C s 97 4.595853 4 C s
43 -4.071022 2 C s 10 -3.870896 1 C s
132 3.803666 5 C py 155 3.740888 6 C s
320 -3.358533 13 H s 169 3.266657 6 C dxx
Vector 208 Occ=0.000000D+00 E= 2.004464D+00
MO Center= 1.2D-01, 1.8D-02, -4.0D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.542504 3 C s 320 5.028111 13 H s
169 -4.858582 6 C dxx 111 -4.452513 4 C dxx
112 4.460738 4 C dxy 330 4.458909 14 H s
72 4.374886 3 C s 141 4.212766 5 C dxy
93 -3.914314 4 C s 196 -3.579473 7 Cl s
Vector 209 Occ=0.000000D+00 E= 2.038762D+00
MO Center= 1.8D+00, 5.2D-01, -5.6D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 2.988569 8 C s 126 2.844841 5 C s
159 -2.787240 6 C s 180 2.757726 7 Cl s
196 -2.750753 7 Cl s 43 2.543140 2 C s
97 -2.401294 4 C s 68 2.216578 3 C s
237 -2.051395 8 C dxz 155 -2.004083 6 C s
Vector 210 Occ=0.000000D+00 E= 2.098100D+00
MO Center= -5.4D-01, 1.6D-01, 7.8D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.667679 5 C s 155 -7.716279 6 C s
10 7.494737 1 C s 97 -6.438069 4 C s
141 -6.206260 5 C dxy 39 -5.980655 2 C s
156 -5.248159 6 C px 330 -5.251620 14 H s
35 -5.005651 2 C s 69 -4.778014 3 C px
Vector 211 Occ=0.000000D+00 E= 2.156956D+00
MO Center= 9.8D-01, 6.4D-01, -4.9D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 -6.151813 4 C dxy 54 6.113671 2 C dxy
68 5.826467 3 C s 310 -5.056251 12 H s
39 -4.925035 2 C s 25 4.753642 1 C dxy
82 -4.763711 3 C dxx 72 -4.574459 3 C s
225 4.530481 8 C s 320 -4.262450 13 H s
Vector 212 Occ=0.000000D+00 E= 2.213759D+00
MO Center= 1.0D+00, 4.8D-01, -1.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.257288 3 C s 112 5.115343 4 C dxy
85 -4.826375 3 C dyy 6 -4.738363 1 C s
69 4.292135 3 C px 221 -3.853251 8 C s
53 3.833834 2 C dxx 97 3.852378 4 C s
27 -3.732721 1 C dyy 151 3.643886 6 C s
Vector 213 Occ=0.000000D+00 E= 2.234925D+00
MO Center= 2.5D-01, 7.6D-01, 1.8D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 9.699113 11 H s 25 9.435956 1 C dxy
10 7.867620 1 C s 27 -7.162981 1 C dyy
310 -7.069696 12 H s 54 6.840365 2 C dxy
169 6.651851 6 C dxx 330 -6.371810 14 H s
6 -6.149731 1 C s 39 -6.078633 2 C s
Vector 214 Occ=0.000000D+00 E= 2.260869D+00
MO Center= -1.9D+00, -2.2D+00, 1.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -2.102591 7 Cl pz 189 1.920704 7 Cl pz
195 1.234009 7 Cl pz 300 -0.770414 11 H s
130 -0.756460 5 C s 25 -0.750302 1 C dxy
183 -0.749458 7 Cl pz 72 0.696606 3 C s
10 -0.654022 1 C s 279 -0.644428 10 O s
Vector 215 Occ=0.000000D+00 E= 2.272326D+00
MO Center= 2.1D+00, 1.4D+00, 4.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 7.007456 15 H s 68 -4.749422 3 C s
25 4.401494 1 C dxy 222 -4.117537 8 C px
69 -4.061122 3 C px 10 3.753852 1 C s
279 -3.605774 10 O s 300 3.593085 11 H s
14 -3.264284 1 C s 281 -3.158446 10 O py
Vector 216 Occ=0.000000D+00 E= 2.339481D+00
MO Center= 8.1D-01, -3.9D-02, 2.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 8.784627 10 O s 280 -3.844403 10 O px
340 -3.742947 15 H s 83 2.671217 3 C dxy
217 -2.438152 8 C s 69 2.301918 3 C px
236 2.312532 8 C dxy 238 -2.275312 8 C dyy
223 -2.170097 8 C py 82 2.045391 3 C dxx
Vector 217 Occ=0.000000D+00 E= 2.352126D+00
MO Center= -1.2D+00, -1.6D+00, 5.4D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 4.410757 10 O s 280 -1.969424 10 O px
340 -1.881333 15 H s 83 1.671281 3 C dxy
236 1.625073 8 C dxy 130 1.603009 5 C s
202 -1.465450 7 Cl dxz 14 -1.345800 1 C s
217 -1.291047 8 C s 238 -1.194215 8 C dyy
Vector 218 Occ=0.000000D+00 E= 2.379614D+00
MO Center= 1.2D+00, 6.7D-01, 1.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 7.878765 10 O s 39 7.485423 2 C s
310 6.923464 12 H s 56 -6.477977 2 C dyy
10 -6.445653 1 C s 25 -5.917260 1 C dxy
300 -5.713335 11 H s 54 -5.228587 2 C dxy
35 -4.583744 2 C s 236 -4.186997 8 C dxy
Vector 219 Occ=0.000000D+00 E= 2.409054D+00
MO Center= -1.2D+00, -1.6D+00, 1.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.484585 3 C s 300 -4.063162 11 H s
39 4.036059 2 C s 25 -3.981444 1 C dxy
130 -3.695065 5 C s 126 -3.431217 5 C s
169 -3.272053 6 C dxx 310 3.140699 12 H s
330 3.145280 14 H s 10 -3.024617 1 C s
Vector 220 Occ=0.000000D+00 E= 2.420026D+00
MO Center= -1.8D+00, -1.9D+00, 1.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.764151 5 C s 98 3.014017 4 C px
126 2.706303 5 C s 25 -2.530151 1 C dxy
300 -2.504264 11 H s 10 -2.403503 1 C s
70 2.316074 3 C py 68 -2.091893 3 C s
310 1.919201 12 H s 83 -1.895603 3 C dxy
Vector 221 Occ=0.000000D+00 E= 2.479190D+00
MO Center= -2.0D+00, -2.3D+00, 1.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 1.718776 7 Cl dyz 210 -1.506788 7 Cl dyz
202 0.828908 7 Cl dxz 208 -0.727022 7 Cl dxz
144 -0.594471 5 C dyz 129 0.477839 5 C pz
225 0.473719 8 C s 221 0.462150 8 C s
72 -0.358519 3 C s 159 -0.331110 6 C s
Vector 222 Occ=0.000000D+00 E= 2.559404D+00
MO Center= 2.5D+00, 1.7D-01, -4.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 10.211961 9 O s 72 -4.272474 3 C s
217 -4.062069 8 C s 223 3.646069 8 C py
251 -3.439016 9 O px 39 3.280513 2 C s
252 2.979892 9 O py 222 -2.844555 8 C px
238 -2.835556 8 C dyy 239 -2.821420 8 C dyz
Vector 223 Occ=0.000000D+00 E= 2.565118D+00
MO Center= 2.4D+00, 5.8D-01, -8.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 5.081233 9 O s 72 4.354399 3 C s
44 -3.266438 2 C px 14 -3.005878 1 C s
221 -2.959838 8 C s 225 2.670346 8 C s
159 -2.608556 6 C s 235 -2.609245 8 C dxx
130 -2.551848 5 C s 252 2.486952 9 O py
Vector 224 Occ=0.000000D+00 E= 2.612241D+00
MO Center= -8.8D-01, -5.9D-02, -1.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.327863 4 C s 126 -3.988768 5 C s
68 -2.915964 3 C s 250 2.577923 9 O s
10 -2.434059 1 C s 39 2.174060 2 C s
72 -1.820400 3 C s 180 1.752421 7 Cl s
155 1.515055 6 C s 169 -1.432810 6 C dxx
Vector 225 Occ=0.000000D+00 E= 2.617388D+00
MO Center= -1.5D+00, -1.6D+00, 8.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.067406 5 C s 155 -6.768741 6 C s
10 5.440884 1 C s 180 -4.102433 7 Cl s
39 -3.989573 2 C s 97 -3.924459 4 C s
68 3.793165 3 C s 169 3.528490 6 C dxx
330 -3.210614 14 H s 320 -2.594603 13 H s
Vector 226 Occ=0.000000D+00 E= 2.633662D+00
MO Center= -1.5D+00, -1.7D+00, 8.6D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.047053 4 C s 155 -6.105715 6 C s
127 -5.319806 5 C px 10 3.281319 1 C s
39 -2.825414 2 C s 70 2.503626 3 C py
98 -2.403331 4 C px 68 -2.151624 3 C s
112 1.977567 4 C dxy 128 1.978836 5 C py
Vector 227 Occ=0.000000D+00 E= 2.711367D+00
MO Center= 1.9D+00, 1.3D+00, 3.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 2.790240 10 O s 97 -2.403776 4 C s
225 -2.240691 8 C s 159 2.150504 6 C s
221 1.918130 8 C s 72 1.857138 3 C s
235 -1.830700 8 C dxx 283 -1.666520 10 O s
73 1.634893 3 C px 222 1.604476 8 C px
Vector 228 Occ=0.000000D+00 E= 2.769316D+00
MO Center= -1.3D+00, 5.4D-01, 8.6D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.237339 1 C pz 125 -1.164384 5 C pz
39 -1.083750 2 C s 5 -0.917051 1 C pz
126 0.917860 5 C s 121 0.845756 5 C pz
221 0.838757 8 C s 10 0.793264 1 C s
173 -0.730722 6 C dyz 97 -0.723998 4 C s
Vector 229 Occ=0.000000D+00 E= 2.789850D+00
MO Center= -1.3D+00, 4.5D-01, 1.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 1.399023 6 C pz 150 -1.016389 6 C pz
14 -0.927839 1 C s 38 -0.751270 2 C pz
159 -0.743885 6 C s 73 -0.739881 3 C px
283 0.729913 10 O s 96 -0.696645 4 C pz
40 0.672798 2 C px 142 0.590751 5 C dxz
Vector 230 Occ=0.000000D+00 E= 2.812997D+00
MO Center= -1.5D+00, 6.0D-01, 1.4D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 5.403273 11 H s 69 3.381005 3 C px
14 3.208639 1 C s 27 -2.796484 1 C dyy
25 2.683665 1 C dxy 141 -2.591742 5 C dxy
159 2.464620 6 C s 6 -2.441586 1 C s
112 -2.380242 4 C dxy 143 -2.341916 5 C dyy
Vector 231 Occ=0.000000D+00 E= 2.854164D+00
MO Center= 3.0D-01, 5.2D-01, 6.7D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 2.251021 12 H s 16 1.524684 1 C py
159 1.472247 6 C s 83 -1.342310 3 C dxy
320 -1.332104 13 H s 236 -1.310343 8 C dxy
35 -1.221378 2 C s 56 -1.195656 2 C dyy
180 -1.186895 7 Cl s 130 1.177440 5 C s
Vector 232 Occ=0.000000D+00 E= 2.876883D+00
MO Center= 2.5D-01, 5.3D-01, -1.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.747743 4 C s 127 -1.754878 5 C px
330 1.651461 14 H s 180 -1.365165 7 Cl s
72 1.322317 3 C s 14 -1.312499 1 C s
169 -1.204340 6 C dxx 310 1.106106 12 H s
320 -1.075019 13 H s 157 1.065499 6 C py
Vector 233 Occ=0.000000D+00 E= 2.895167D+00
MO Center= -5.8D-01, 9.6D-02, 7.9D-04, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 2.665611 5 C dxy 180 -2.289241 7 Cl s
310 2.260195 12 H s 191 -2.070759 7 Cl py
143 1.955532 5 C dyy 169 -1.798323 6 C dxx
41 -1.517661 2 C py 112 1.500679 4 C dxy
128 -1.490398 5 C py 83 1.481188 3 C dxy
Vector 234 Occ=0.000000D+00 E= 2.915497D+00
MO Center= 1.0D+00, 4.7D-01, -7.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.370708 1 C s 130 -4.239544 5 C s
74 -2.226397 3 C py 16 -1.879872 1 C py
70 1.874073 3 C py 40 -1.781573 2 C px
132 -1.671622 5 C py 161 -1.589772 6 C py
141 1.494890 5 C dxy 103 1.481337 4 C py
Vector 235 Occ=0.000000D+00 E= 2.984332D+00
MO Center= -1.1D+00, 9.3D-01, 2.0D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 5.414404 14 H s 155 5.311561 6 C s
156 4.692713 6 C px 39 -4.274580 2 C s
41 3.825888 2 C py 310 -3.271536 12 H s
69 -3.159270 3 C px 68 3.026703 3 C s
169 -2.976804 6 C dxx 151 -2.794229 6 C s
Vector 236 Occ=0.000000D+00 E= 3.009592D+00
MO Center= -2.9D-01, -3.4D-01, -5.3D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.730995 4 C s 99 4.859019 4 C py
320 4.662414 13 H s 10 3.984928 1 C s
98 -3.465904 4 C px 126 -3.451828 5 C s
93 -3.126008 4 C s 39 -2.783322 2 C s
300 2.598503 11 H s 128 -2.516064 5 C py
Vector 237 Occ=0.000000D+00 E= 3.019805D+00
MO Center= -3.4D-01, 3.8D-01, -2.0D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -2.873576 8 C s 10 2.716152 1 C s
159 2.552210 6 C s 130 -2.481227 5 C s
73 2.447160 3 C px 97 2.122777 4 C s
14 2.034335 1 C s 83 2.030901 3 C dxy
102 -2.034451 4 C px 72 2.011744 3 C s
Vector 238 Occ=0.000000D+00 E= 3.054443D+00
MO Center= -3.4D-01, 5.1D-01, 1.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 2.325896 8 C s 283 -2.135479 10 O s
130 2.034459 5 C s 221 1.650014 8 C s
72 -1.439806 3 C s 14 -1.404801 1 C s
10 1.392068 1 C s 279 1.287374 10 O s
44 -1.184178 2 C px 159 -1.068006 6 C s
Vector 239 Occ=0.000000D+00 E= 3.094514D+00
MO Center= -3.3D-01, 6.1D-01, 1.9D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.097276 5 C s 155 -1.740759 6 C s
320 -1.567049 13 H s 39 -1.509570 2 C s
10 1.425371 1 C s 112 -1.291812 4 C dxy
128 1.243994 5 C py 141 -1.212292 5 C dxy
330 -1.216973 14 H s 225 1.194005 8 C s
Vector 240 Occ=0.000000D+00 E= 3.123710D+00
MO Center= -6.3D-01, 5.6D-01, -2.0D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.056301 5 C s 67 -0.975461 3 C pz
320 -0.972234 13 H s 39 -0.888756 2 C s
125 -0.880143 5 C pz 154 0.814972 6 C pz
28 0.791358 1 C dyz 38 0.789318 2 C pz
9 -0.701492 1 C pz 141 -0.672486 5 C dxy
Vector 241 Occ=0.000000D+00 E= 3.145982D+00
MO Center= 1.7D+00, 5.8D-01, -5.1D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 6.447541 10 O s 250 -4.669121 9 O s
283 -3.610306 10 O s 39 -2.734702 2 C s
225 2.256764 8 C s 126 2.054489 5 C s
254 1.955148 9 O s 298 -1.815113 10 O dzz
293 -1.755379 10 O dxx 141 -1.742132 5 C dxy
Vector 242 Occ=0.000000D+00 E= 3.166851D+00
MO Center= 9.5D-01, 1.3D-01, -3.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 7.152164 9 O s 97 -4.214969 4 C s
225 3.471022 8 C s 126 3.280199 5 C s
68 2.850598 3 C s 159 -2.834782 6 C s
69 -2.696940 3 C px 43 2.355338 2 C s
254 -2.120174 9 O s 264 -1.929913 9 O dxx
Vector 243 Occ=0.000000D+00 E= 3.195077D+00
MO Center= -3.2D-01, 2.6D-01, -4.7D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.668896 5 C s 97 -3.645331 4 C s
250 -3.173268 9 O s 69 -2.888807 3 C px
300 -2.862470 11 H s 99 -2.725939 4 C py
68 2.380856 3 C s 10 2.180220 1 C s
225 -2.169983 8 C s 221 1.919647 8 C s
Vector 244 Occ=0.000000D+00 E= 3.203046D+00
MO Center= 1.1D+00, 7.5D-01, 9.0D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 3.853322 10 O s 97 3.819169 4 C s
72 -2.940124 3 C s 225 2.906777 8 C s
283 -2.743873 10 O s 127 -2.453247 5 C px
10 -2.383832 1 C s 221 2.154140 8 C s
159 -1.843049 6 C s 126 -1.701764 5 C s
Vector 245 Occ=0.000000D+00 E= 3.217255D+00
MO Center= -4.7D-01, 3.7D-01, -5.9D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.355691 6 C s 97 5.454455 4 C s
39 4.987499 2 C s 10 -4.754872 1 C s
68 -3.193838 3 C s 69 3.042943 3 C px
130 -2.759190 5 C s 41 -2.343275 2 C py
99 2.224321 4 C py 12 2.157190 1 C py
Vector 246 Occ=0.000000D+00 E= 3.251348D+00
MO Center= 1.8D-01, 6.2D-01, -4.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.022420 4 C s 10 -2.330634 1 C s
225 -2.078995 8 C s 72 1.788241 3 C s
130 -1.769455 5 C s 126 1.571927 5 C s
159 1.463618 6 C s 155 -1.389761 6 C s
310 1.396251 12 H s 157 1.323223 6 C py
Vector 247 Occ=0.000000D+00 E= 3.289792D+00
MO Center= -3.7D-01, 8.9D-01, -7.1D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.426483 3 C s 10 3.035142 1 C s
97 -2.762052 4 C s 279 1.795125 10 O s
310 -1.524801 12 H s 126 -1.502958 5 C s
41 1.384342 2 C py 130 1.384006 5 C s
155 -1.384377 6 C s 69 -1.272411 3 C px
Vector 248 Occ=0.000000D+00 E= 3.293808D+00
MO Center= -2.1D-01, 1.8D-01, -4.2D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.085862 1 C s 157 -1.072189 6 C py
97 -1.058104 4 C s 221 -0.945179 8 C s
126 -0.933137 5 C s 250 -0.893803 9 O s
310 -0.865751 12 H s 127 0.849005 5 C px
109 0.812217 4 C dyz 14 -0.775886 1 C s
Vector 249 Occ=0.000000D+00 E= 3.315088D+00
MO Center= -4.0D-01, 4.8D-01, -2.1D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.035325 1 C s 97 -3.721263 4 C s
72 3.534638 3 C s 14 -2.833059 1 C s
68 2.628996 3 C s 221 -2.540251 8 C s
16 2.233578 1 C py 99 -1.643955 4 C py
70 -1.536502 3 C py 155 -1.453802 6 C s
Vector 250 Occ=0.000000D+00 E= 3.335242D+00
MO Center= -5.6D-01, 3.7D-01, -1.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.946103 3 C s 72 -3.519971 3 C s
279 2.667012 10 O s 126 -2.041507 5 C s
130 1.829746 5 C s 155 -1.744326 6 C s
10 -1.632017 1 C s 330 1.232729 14 H s
14 1.201706 1 C s 15 1.117892 1 C px
Vector 251 Occ=0.000000D+00 E= 3.339754D+00
MO Center= -7.6D-01, 8.5D-01, -2.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -7.362840 4 C s 10 6.920508 1 C s
130 5.180905 5 C s 72 -4.129144 3 C s
155 -3.777790 6 C s 70 -3.605029 3 C py
156 -2.726911 6 C px 39 2.519367 2 C s
99 -2.484407 4 C py 68 2.391600 3 C s
Vector 252 Occ=0.000000D+00 E= 3.345616D+00
MO Center= -5.1D-01, 5.4D-01, -1.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.057752 1 C s 39 -6.042892 2 C s
126 5.062319 5 C s 72 4.193626 3 C s
97 -3.816855 4 C s 68 -3.037572 3 C s
11 2.846448 1 C px 330 -2.854631 14 H s
156 -2.472018 6 C px 6 -2.203726 1 C s
Vector 253 Occ=0.000000D+00 E= 3.358753D+00
MO Center= 1.4D-01, 6.0D-01, -4.9D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.381388 2 C s 68 -8.421940 3 C s
155 7.305400 6 C s 10 -5.208401 1 C s
126 -4.568882 5 C s 41 -3.831804 2 C py
12 3.306094 1 C py 72 -3.191612 3 C s
99 2.672837 4 C py 300 -2.651146 11 H s
Vector 254 Occ=0.000000D+00 E= 3.399611D+00
MO Center= -8.6D-01, 6.0D-01, -1.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.923651 6 C s 72 4.810705 3 C s
10 -4.025798 1 C s 156 3.949208 6 C px
330 3.043107 14 H s 39 2.885773 2 C s
160 2.851568 6 C px 69 -2.759970 3 C px
126 -2.665995 5 C s 151 -2.593963 6 C s
Vector 255 Occ=0.000000D+00 E= 3.408230D+00
MO Center= 2.6D-01, 6.1D-01, -5.1D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.866499 1 C s 39 -6.251465 2 C s
68 5.922175 3 C s 155 -5.561865 6 C s
126 3.025882 5 C s 12 -3.003159 1 C py
156 -2.642775 6 C px 221 -2.531443 8 C s
41 2.355759 2 C py 70 2.127389 3 C py
Vector 256 Occ=0.000000D+00 E= 3.441727D+00
MO Center= 2.3D-01, 6.6D-01, -4.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.801090 5 C s 97 -3.557830 4 C s
221 -2.572854 8 C s 155 -2.499601 6 C s
39 2.363494 2 C s 279 -1.895735 10 O s
128 1.723989 5 C py 98 1.450282 4 C px
320 -1.297263 13 H s 45 -1.288152 2 C py
Vector 257 Occ=0.000000D+00 E= 3.445307D+00
MO Center= -1.4D-01, 3.9D-01, -2.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.275896 2 C s 10 -5.613787 1 C s
68 -5.549990 3 C s 155 5.562718 6 C s
126 -4.255954 5 C s 221 3.388442 8 C s
12 3.117525 1 C py 156 2.734081 6 C px
250 -2.621572 9 O s 279 2.213025 10 O s
Vector 258 Occ=0.000000D+00 E= 3.460000D+00
MO Center= 4.8D-01, 4.9D-01, 8.9D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 5.444843 10 O s 97 4.728820 4 C s
126 -3.824134 5 C s 70 3.430265 3 C py
14 2.998694 1 C s 99 2.901418 4 C py
223 -2.823517 8 C py 155 2.625130 6 C s
250 -2.518450 9 O s 72 -2.342479 3 C s
Vector 259 Occ=0.000000D+00 E= 3.473093D+00
MO Center= 7.5D-02, 8.1D-01, -3.7D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -5.791718 6 C s 14 5.359929 1 C s
68 4.985401 3 C s 126 4.800744 5 C s
97 -4.370239 4 C s 12 -4.165329 1 C py
130 -4.183859 5 C s 10 4.140906 1 C s
132 -3.567719 5 C py 54 -3.288437 2 C dxy
Vector 260 Occ=0.000000D+00 E= 3.500449D+00
MO Center= -3.6D-01, 6.1D-01, -2.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.399771 3 C s 155 -4.474851 6 C s
130 -4.075157 5 C s 10 3.969346 1 C s
14 -2.847067 1 C s 126 2.735161 5 C s
68 2.679157 3 C s 221 -2.631558 8 C s
225 -2.525771 8 C s 41 2.240872 2 C py
Vector 261 Occ=0.000000D+00 E= 3.527950D+00
MO Center= -1.2D-01, 4.8D-01, -4.7D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.411730 5 C s 155 -5.698942 6 C s
221 -5.097753 8 C s 68 4.375505 3 C s
97 -3.659847 4 C s 128 3.590678 5 C py
156 -2.808103 6 C px 98 2.358744 4 C px
300 2.217059 11 H s 130 2.205557 5 C s
Vector 262 Occ=0.000000D+00 E= 3.542092D+00
MO Center= -7.2D-01, 9.0D-01, 1.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.248180 3 C s 130 -2.266749 5 C s
126 -1.990526 5 C s 221 1.694069 8 C s
279 -1.700373 10 O s 54 -1.477105 2 C dxy
40 1.458618 2 C px 70 -1.459979 3 C py
128 -1.434768 5 C py 225 -1.329269 8 C s
Vector 263 Occ=0.000000D+00 E= 3.557788D+00
MO Center= -3.9D-01, 7.4D-01, 1.9D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.108417 3 C s 97 -1.867288 4 C s
130 -1.865527 5 C s 10 1.540643 1 C s
68 1.515568 3 C s 45 1.487557 2 C py
221 -1.388731 8 C s 155 -1.280797 6 C s
14 -1.214590 1 C s 40 1.183757 2 C px
Vector 264 Occ=0.000000D+00 E= 3.563366D+00
MO Center= -1.5D-01, 3.5D-01, -5.0D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.914772 2 C s 97 4.881342 4 C s
69 4.735654 3 C px 10 -3.846618 1 C s
68 -3.361937 3 C s 250 -3.335424 9 O s
279 3.218917 10 O s 99 2.425923 4 C py
223 -2.137706 8 C py 41 -2.049104 2 C py
Vector 265 Occ=0.000000D+00 E= 3.574799D+00
MO Center= -4.8D-01, 4.3D-01, -1.8D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.474062 4 C s 68 -4.283532 3 C s
39 3.079271 2 C s 126 -2.959162 5 C s
330 2.920730 14 H s 99 2.594260 4 C py
69 2.373903 3 C px 221 -2.015718 8 C s
169 -1.945429 6 C dxx 54 -1.807361 2 C dxy
Vector 266 Occ=0.000000D+00 E= 3.608618D+00
MO Center= -2.5D-01, 2.9D-01, 1.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.326138 2 C s 10 -5.386817 1 C s
68 -5.407478 3 C s 69 5.412873 3 C px
97 4.965794 4 C s 126 -4.169418 5 C s
155 3.286796 6 C s 41 -2.827643 2 C py
99 2.661214 4 C py 221 -2.451392 8 C s
Vector 267 Occ=0.000000D+00 E= 3.612572D+00
MO Center= 1.3D-01, 6.2D-01, -5.1D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.164490 2 C s 10 -8.420313 1 C s
126 -7.918216 5 C s 68 -7.758967 3 C s
97 7.280707 4 C s 155 7.127517 6 C s
69 6.325471 3 C px 41 -4.176715 2 C py
300 -4.123295 11 H s 6 3.248508 1 C s
Vector 268 Occ=0.000000D+00 E= 3.653243D+00
MO Center= 9.2D-01, 7.1D-01, -4.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.082351 3 C s 225 -3.281099 8 C s
68 2.807353 3 C s 222 2.383728 8 C px
235 -2.055941 8 C dxx 82 1.996145 3 C dxx
159 1.998988 6 C s 250 -1.974863 9 O s
130 -1.732253 5 C s 310 1.717031 12 H s
Vector 269 Occ=0.000000D+00 E= 3.684735D+00
MO Center= 5.0D-02, 5.9D-01, 7.3D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.863013 6 C s 221 -4.430026 8 C s
126 -4.060459 5 C s 10 -3.931256 1 C s
69 3.726496 3 C px 39 2.605488 2 C s
12 1.990691 1 C py 93 -1.935383 4 C s
111 -1.941198 4 C dxx 53 -1.896745 2 C dxx
Vector 270 Occ=0.000000D+00 E= 3.693088D+00
MO Center= -1.0D-01, 3.8D-01, -3.5D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.776189 1 C s 155 -2.763118 6 C s
39 -2.679661 2 C s 69 -2.233880 3 C px
84 2.058472 3 C dxz 320 -2.020444 13 H s
93 1.853460 4 C s 126 1.754519 5 C s
111 1.659980 4 C dxx 114 1.376800 4 C dyy
Vector 271 Occ=0.000000D+00 E= 3.724382D+00
MO Center= -1.7D-01, 7.7D-01, 3.2D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 4.536994 8 C s 159 -3.922372 6 C s
43 2.904431 2 C s 130 -2.915193 5 C s
15 -2.878327 1 C px 69 2.371033 3 C px
44 -2.340531 2 C px 11 2.188831 1 C px
161 -2.181011 6 C py 16 -2.102420 1 C py
Vector 272 Occ=0.000000D+00 E= 3.734896D+00
MO Center= -4.7D-01, 7.5D-01, -3.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.937375 6 C s 39 7.649889 2 C s
68 -7.240104 3 C s 97 6.944421 4 C s
126 -6.874543 5 C s 10 -6.241286 1 C s
69 5.109664 3 C px 41 -5.032403 2 C py
14 -3.780522 1 C s 6 3.666704 1 C s
Vector 273 Occ=0.000000D+00 E= 3.743289D+00
MO Center= 1.6D-01, 6.1D-01, -2.2D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.429007 5 C s 14 3.377472 1 C s
70 3.105836 3 C py 39 -3.084419 2 C s
300 -2.485715 11 H s 25 -2.413115 1 C dxy
310 2.171514 12 H s 68 2.115791 3 C s
93 2.114291 4 C s 250 -2.067429 9 O s
Vector 274 Occ=0.000000D+00 E= 3.766595D+00
MO Center= 3.5D-01, 4.8D-01, -3.5D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.162380 1 C s 72 -3.807098 3 C s
44 2.988509 2 C px 221 -2.320733 8 C s
225 -2.048514 8 C s 126 -1.957423 5 C s
127 -1.930131 5 C px 56 -1.915365 2 C dyy
159 1.892145 6 C s 68 1.777339 3 C s
Vector 275 Occ=0.000000D+00 E= 3.805519D+00
MO Center= 1.6D+00, 1.7D+00, 6.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.562761 6 C s 39 3.358505 2 C s
126 -3.211068 5 C s 69 2.792519 3 C px
97 2.693437 4 C s 10 -2.632304 1 C s
41 -2.093729 2 C py 98 -1.994934 4 C px
221 -1.993007 8 C s 68 -1.661467 3 C s
Vector 276 Occ=0.000000D+00 E= 3.866795D+00
MO Center= 8.9D-01, 6.8D-01, -2.8D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.968613 4 C s 126 -9.626667 5 C s
155 7.912445 6 C s 10 -7.167659 1 C s
68 -7.166175 3 C s 25 5.717635 1 C dxy
39 5.605742 2 C s 54 4.187799 2 C dxy
310 -4.032574 12 H s 56 3.996174 2 C dyy
Vector 277 Occ=0.000000D+00 E= 3.926419D+00
MO Center= -6.5D-01, 8.0D-01, -2.9D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.718383 5 C s 68 13.512255 3 C s
97 -12.601265 4 C s 39 -10.747409 2 C s
155 -10.505646 6 C s 10 8.890864 1 C s
25 -8.050979 1 C dxy 54 -6.045947 2 C dxy
156 -4.666815 6 C px 112 4.240414 4 C dxy
Vector 278 Occ=0.000000D+00 E= 3.935370D+00
MO Center= -1.3D+00, 1.3D+00, 1.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.885365 3 C s 126 6.302618 5 C s
39 -6.041432 2 C s 97 -5.114959 4 C s
155 -4.935046 6 C s 10 4.363465 1 C s
25 -3.654318 1 C dxy 112 2.599323 4 C dxy
41 2.240133 2 C py 156 -2.215816 6 C px
Vector 279 Occ=0.000000D+00 E= 3.947504D+00
MO Center= -2.3D-01, 7.0D-01, -1.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.022414 3 C py 83 -2.894202 3 C dxy
97 2.695640 4 C s 54 2.635468 2 C dxy
159 2.620760 6 C s 225 -2.585597 8 C s
170 -2.569047 6 C dxy 40 -2.394266 2 C px
43 -2.097689 2 C s 99 1.981138 4 C py
Vector 280 Occ=0.000000D+00 E= 3.976168D+00
MO Center= -1.0D+00, 3.7D-01, 3.2D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -0.908422 8 C s 14 0.841877 1 C s
155 0.741707 6 C s 171 -0.740343 6 C dxz
225 -0.739293 8 C s 335 0.733491 14 H pz
69 0.691900 3 C px 159 0.694859 6 C s
56 0.686127 2 C dyy 338 -0.680937 14 H pz
Vector 281 Occ=0.000000D+00 E= 3.983026D+00
MO Center= 4.0D-01, -9.1D-02, -2.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.270500 1 C s 130 1.264062 5 C s
40 1.073831 2 C px 39 -1.061721 2 C s
97 -0.936643 4 C s 126 0.915577 5 C s
325 0.891247 13 H pz 72 -0.871040 3 C s
328 -0.794530 13 H pz 115 -0.751571 4 C dyz
Vector 282 Occ=0.000000D+00 E= 3.996145D+00
MO Center= -9.4D-01, 1.7D+00, -2.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.001759 6 C s 25 0.932116 1 C dxy
41 -0.783431 2 C py 305 0.719001 11 H pz
56 0.703502 2 C dyy 308 -0.695469 11 H pz
315 -0.675246 12 H pz 300 0.663826 11 H s
126 -0.651567 5 C s 40 0.647507 2 C px
Vector 283 Occ=0.000000D+00 E= 4.033999D+00
MO Center= -5.5D-02, 7.3D-01, -1.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.925744 3 C s 39 -5.120315 2 C s
97 -4.385622 4 C s 72 -4.160922 3 C s
225 2.951997 8 C s 54 2.924011 2 C dxy
155 2.527929 6 C s 130 2.478223 5 C s
112 -2.273549 4 C dxy 320 -2.164526 13 H s
Vector 284 Occ=0.000000D+00 E= 4.075926D+00
MO Center= -7.9D-02, 8.7D-01, 1.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.510702 4 C s 68 -3.789711 3 C s
82 3.524768 3 C dxx 14 -3.445420 1 C s
93 -2.970272 4 C s 320 2.975671 13 H s
112 2.864904 4 C dxy 114 -2.858224 4 C dyy
83 2.717070 3 C dxy 217 -2.208530 8 C s
Vector 285 Occ=0.000000D+00 E= 4.080013D+00
MO Center= -7.3D-01, 1.0D+00, 6.0D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -12.333909 6 C s 10 11.621888 1 C s
126 9.965622 5 C s 97 -9.406311 4 C s
68 8.937755 3 C s 39 -5.565037 2 C s
300 5.170398 11 H s 6 -4.572538 1 C s
169 4.345826 6 C dxx 27 -4.180576 1 C dyy
Vector 286 Occ=0.000000D+00 E= 4.092126D+00
MO Center= -1.1D-01, 4.2D-01, 1.0D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.447641 2 C s 68 -4.340310 3 C s
169 -4.342551 6 C dxx 155 4.197854 6 C s
56 -4.137222 2 C dyy 330 3.871005 14 H s
10 -3.748573 1 C s 310 3.752651 12 H s
35 -3.189619 2 C s 151 -3.117895 6 C s
Vector 287 Occ=0.000000D+00 E= 4.111139D+00
MO Center= -1.8D-01, 9.2D-01, 1.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -8.220787 2 C s 10 7.780493 1 C s
126 4.243221 5 C s 310 -4.007455 12 H s
155 -3.889860 6 C s 72 3.784198 3 C s
35 3.652730 2 C s 330 3.473223 14 H s
56 2.979839 2 C dyy 169 -2.942441 6 C dxx
Vector 288 Occ=0.000000D+00 E= 4.141405D+00
MO Center= -5.6D-01, 9.1D-01, 1.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.148457 5 C s 155 -4.873804 6 C s
93 3.523813 4 C s 122 -3.212913 5 C s
320 -3.190524 13 H s 111 3.127890 4 C dxx
35 2.949702 2 C s 114 2.807139 4 C dyy
140 -2.724319 5 C dxx 151 2.599983 6 C s
Vector 289 Occ=0.000000D+00 E= 4.166273D+00
MO Center= 5.9D-01, 5.7D-01, 1.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.394015 1 C s 39 -4.309339 2 C s
82 4.048031 3 C dxx 70 3.452056 3 C py
98 3.439152 4 C px 72 2.850513 3 C s
99 2.511509 4 C py 112 2.459461 4 C dxy
320 2.374540 13 H s 126 2.333036 5 C s
Vector 290 Occ=0.000000D+00 E= 4.187848D+00
MO Center= 1.3D-01, 8.0D-01, 2.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -3.861320 6 C dxx 39 3.586781 2 C s
330 3.428070 14 H s 320 2.839240 13 H s
114 -2.764526 4 C dyy 143 2.741693 5 C dyy
70 -2.478700 3 C py 93 -2.472712 4 C s
151 -2.443878 6 C s 126 -2.369865 5 C s
Vector 291 Occ=0.000000D+00 E= 4.219401D+00
MO Center= 1.7D+00, 1.6D+00, 5.7D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.415798 3 C s 130 -4.362276 5 C s
10 2.918640 1 C s 126 2.846518 5 C s
310 -2.379628 12 H s 6 -2.352226 1 C s
102 -2.227192 4 C px 225 -2.147392 8 C s
93 2.111987 4 C s 155 -2.102276 6 C s
Vector 292 Occ=0.000000D+00 E= 4.271331D+00
MO Center= -1.7D+00, 7.3D-01, 4.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 4.258739 6 C py 10 -3.785017 1 C s
6 3.390641 1 C s 12 3.150016 1 C py
24 3.139310 1 C dxx 169 -2.996845 6 C dxx
330 2.990594 14 H s 128 2.916121 5 C py
127 -2.898115 5 C px 151 -2.892801 6 C s
Vector 293 Occ=0.000000D+00 E= 4.309513D+00
MO Center= -2.8D-01, 1.7D+00, -2.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 5.708619 2 C px 10 5.363461 1 C s
11 5.246534 1 C px 70 -4.646229 3 C py
157 3.757645 6 C py 39 -3.349476 2 C s
68 -3.208755 3 C s 159 -3.154164 6 C s
25 -2.921060 1 C dxy 225 2.892105 8 C s
Vector 294 Occ=0.000000D+00 E= 4.334791D+00
MO Center= -5.3D-01, 8.3D-01, 6.2D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.977316 2 C s 25 5.779355 1 C dxy
130 -5.769344 5 C s 10 -5.673559 1 C s
54 5.387251 2 C dxy 68 -5.092726 3 C s
310 -5.054320 12 H s 14 4.332815 1 C s
300 4.106295 11 H s 70 -3.412374 3 C py
Vector 295 Occ=0.000000D+00 E= 4.388808D+00
MO Center= -2.6D-01, -4.9D-02, -2.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 6.826520 3 C py 40 -5.509494 2 C px
127 5.284478 5 C px 98 5.151467 4 C px
157 -4.620216 6 C py 99 4.019098 4 C py
11 -3.748946 1 C px 68 -3.451677 3 C s
126 3.034538 5 C s 141 2.606263 5 C dxy
Vector 296 Occ=0.000000D+00 E= 4.472956D+00
MO Center= -2.9D-01, 1.9D-01, -1.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 4.625928 3 C dyy 6 4.571570 1 C s
112 -4.278258 4 C dxy 172 -4.240623 6 C dyy
35 -3.951985 2 C s 53 -3.965942 2 C dxx
141 -3.898059 5 C dxy 64 3.801148 3 C s
24 3.653455 1 C dxx 300 -3.653001 11 H s
Vector 297 Occ=0.000000D+00 E= 4.522693D+00
MO Center= -4.9D-02, 4.1D-01, -2.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.300361 3 C s 97 -7.523904 4 C s
39 -6.311215 2 C s 112 6.038270 4 C dxy
330 -5.784660 14 H s 72 -4.872198 3 C s
169 4.788082 6 C dxx 300 4.451452 11 H s
85 -4.239725 3 C dyy 320 4.045309 13 H s
Vector 298 Occ=0.000000D+00 E= 4.600671D+00
MO Center= -1.8D+00, -1.9D+00, 1.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 11.663051 7 Cl s 196 -8.426316 7 Cl s
155 6.590662 6 C s 179 6.332872 7 Cl s
97 5.844884 4 C s 126 -5.831360 5 C s
206 -4.472388 7 Cl dxx 209 -4.446633 7 Cl dyy
68 -4.387573 3 C s 211 -4.396688 7 Cl dzz
Vector 299 Occ=0.000000D+00 E= 4.667975D+00
MO Center= -9.4D-01, 1.2D+00, -2.3D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.146204 2 C s 320 2.480583 13 H s
155 2.229216 6 C s 72 -2.158472 3 C s
300 -2.064766 11 H s 68 -1.890036 3 C s
10 1.823383 1 C s 126 -1.767300 5 C s
97 -1.723246 4 C s 112 1.592705 4 C dxy
Vector 300 Occ=0.000000D+00 E= 4.800612D+00
MO Center= -5.7D-01, 3.5D-01, -9.1D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 3.011839 7 Cl s 72 2.979404 3 C s
310 -2.639111 12 H s 68 2.545393 3 C s
155 -2.552295 6 C s 330 2.465374 14 H s
130 -2.016521 5 C s 169 -2.014982 6 C dxx
112 1.916391 4 C dxy 56 1.893026 2 C dyy
Vector 301 Occ=0.000000D+00 E= 4.922372D+00
MO Center= -4.7D-01, 5.9D-01, -3.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.393059 4 C dxy 225 -2.272938 8 C s
97 -2.219979 4 C s 320 2.121429 13 H s
25 -1.966679 1 C dxy 155 -1.878333 6 C s
73 1.834163 3 C px 180 1.838522 7 Cl s
141 1.655022 5 C dxy 159 1.633359 6 C s
Vector 302 Occ=0.000000D+00 E= 5.018308D+00
MO Center= 2.7D+00, 1.6D+00, 4.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.013737 3 C s 14 -5.340968 1 C s
44 -3.701012 2 C px 130 -2.778794 5 C s
15 -2.121491 1 C px 103 -1.927629 4 C py
159 -1.856588 6 C s 102 -1.823063 4 C px
131 -1.675530 5 C px 225 1.639986 8 C s
Vector 303 Occ=0.000000D+00 E= 5.061532D+00
MO Center= 7.4D-01, -8.6D-02, -3.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.905037 5 C s 102 2.118282 4 C px
72 -2.062192 3 C s 10 -1.672050 1 C s
39 1.510529 2 C s 151 -1.234719 6 C s
160 1.224854 6 C px 123 -1.206119 5 C px
155 1.197612 6 C s 152 -1.157440 6 C px
Vector 304 Occ=0.000000D+00 E= 5.078972D+00
MO Center= 1.8D-01, 6.5D-01, -2.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.162487 3 C s 130 -3.968749 5 C s
225 -1.938808 8 C s 14 -1.919296 1 C s
45 1.799157 2 C py 102 -1.773809 4 C px
160 1.634585 6 C px 131 -1.576788 5 C px
221 -1.550563 8 C s 151 -1.306950 6 C s
Vector 305 Occ=0.000000D+00 E= 5.088590D+00
MO Center= 9.5D-01, -3.9D-02, -1.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 -2.068240 3 C dxy 72 2.029843 3 C s
14 -1.591684 1 C s 103 -1.544820 4 C py
70 1.501105 3 C py 35 -1.490286 2 C s
66 1.432158 3 C py 95 1.402561 4 C py
37 1.250289 2 C py 141 -1.181295 5 C dxy
Vector 306 Occ=0.000000D+00 E= 5.159669D+00
MO Center= -1.2D+00, 1.5D+00, -3.5D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 4.515879 1 C dxy 169 3.838760 6 C dxx
54 3.814748 2 C dxy 300 3.587845 11 H s
27 -3.355946 1 C dyy 330 -2.975988 14 H s
6 -2.935200 1 C s 56 2.832029 2 C dyy
310 -2.818862 12 H s 97 2.730049 4 C s
Vector 307 Occ=0.000000D+00 E= 5.256518D+00
MO Center= 1.2D+00, 1.2D-01, -3.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.342280 5 C s 222 1.817769 8 C px
123 1.758320 5 C px 153 -1.725085 6 C py
170 -1.690653 6 C dxy 94 1.659390 4 C px
69 1.555578 3 C px 54 1.481870 2 C dxy
68 1.461648 3 C s 72 -1.424501 3 C s
Vector 308 Occ=0.000000D+00 E= 5.279157D+00
MO Center= 7.6D-01, 3.7D-01, -2.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 3.877500 3 C dxy 66 -2.356755 3 C py
56 2.097363 2 C dyy 36 2.080297 2 C px
170 1.979009 6 C dxy 153 1.833642 6 C py
7 1.820696 1 C px 123 -1.661619 5 C px
27 -1.517366 1 C dyy 95 -1.457783 4 C py
Vector 309 Occ=0.000000D+00 E= 5.582171D+00
MO Center= 2.6D+00, 1.5D+00, 3.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.842958 3 C s 221 -1.767611 8 C s
276 1.751877 10 O px 130 -1.458224 5 C s
250 -1.326715 9 O s 217 1.298485 8 C s
238 1.238548 8 C dyy 272 -1.146243 10 O px
340 0.995060 15 H s 223 -0.982211 8 C py
Vector 310 Occ=0.000000D+00 E= 6.005638D+00
MO Center= 2.6D+00, 1.2D+00, 1.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.884272 3 C s 218 1.575845 8 C px
14 -1.516738 1 C s 221 -1.501234 8 C s
39 -1.344320 2 C s 68 1.307797 3 C s
112 1.301944 4 C dxy 82 1.248103 3 C dxx
340 -1.213522 15 H s 277 1.204958 10 O py
Vector 311 Occ=0.000000D+00 E= 6.356349D+00
MO Center= 2.7D+00, 4.9D-01, -2.6D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.205701 4 C s 236 2.203969 8 C dxy
219 2.145172 8 C py 217 -1.686390 8 C s
248 1.492147 9 O py 220 1.465573 8 C pz
70 1.430596 3 C py 237 1.409645 8 C dxz
250 1.345009 9 O s 235 -1.121865 8 C dxx
Vector 312 Occ=0.000000D+00 E= 6.788444D+00
MO Center= 2.9D+00, 2.0D-01, -4.6D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.487067 3 C py 260 -1.277810 9 O dxz
39 -1.155948 2 C s 98 0.979226 4 C px
130 0.916642 5 C s 14 -0.797293 1 C s
127 0.681632 5 C px 266 0.663356 9 O dxz
262 -0.600012 9 O dyz 99 0.587857 4 C py
Vector 313 Occ=0.000000D+00 E= 6.854314D+00
MO Center= 2.8D+00, 1.4D+00, 2.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
289 1.358931 10 O dxz 288 -1.054930 10 O dxy
70 -0.985630 3 C py 39 0.916602 2 C s
130 -0.851589 5 C s 295 -0.760938 10 O dxz
294 0.693641 10 O dxy 40 0.659676 2 C px
97 -0.623881 4 C s 83 -0.612374 3 C dxy
Vector 314 Occ=0.000000D+00 E= 6.872664D+00
MO Center= 2.9D+00, -1.1D-01, -6.6D-01, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.423923 3 C s 259 -1.132716 9 O dxy
236 -1.058620 8 C dxy 14 -1.016780 1 C s
262 -0.953202 9 O dyz 127 -0.857945 5 C px
223 -0.836198 8 C py 250 -0.831760 9 O s
265 0.813046 9 O dxy 279 0.815324 10 O s
Vector 315 Occ=0.000000D+00 E= 6.972568D+00
MO Center= 2.8D+00, 1.3D+00, 2.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 0.911482 8 C s 290 -0.852949 10 O dyy
159 -0.816355 6 C s 292 0.776650 10 O dzz
70 -0.770600 3 C py 97 -0.759154 4 C s
72 -0.733525 3 C s 43 0.626357 2 C s
296 0.583873 10 O dyy 291 0.576385 10 O dyz
Vector 316 Occ=0.000000D+00 E= 7.091287D+00
MO Center= 2.9D+00, 1.5D-01, -4.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.046494 3 C px 260 -0.903837 9 O dxz
85 -0.839631 3 C dyy 261 -0.716316 9 O dyy
266 0.715688 9 O dxz 263 0.668238 9 O dzz
72 0.662332 3 C s 112 0.627048 4 C dxy
288 -0.622996 10 O dxy 259 0.614838 9 O dxy
Vector 317 Occ=0.000000D+00 E= 7.160040D+00
MO Center= 2.8D+00, 1.0D+00, 7.1D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 2.531203 10 O s 236 1.965530 8 C dxy
83 1.457447 3 C dxy 280 -1.244187 10 O px
223 -1.183881 8 C py 237 0.995109 8 C dxz
340 -0.927142 15 H s 217 -0.914922 8 C s
287 -0.845626 10 O dxx 298 -0.795504 10 O dzz
Vector 318 Occ=0.000000D+00 E= 7.223099D+00
MO Center= 2.9D+00, 7.0D-01, -1.4D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.306878 9 O s 279 -3.209096 10 O s
223 1.803231 8 C py 236 1.312740 8 C dxy
224 1.293413 8 C pz 291 1.264430 10 O dyz
252 1.110076 9 O py 297 -1.085583 10 O dyz
262 -1.072564 9 O dyz 68 -0.998012 3 C s
Vector 319 Occ=0.000000D+00 E= 7.301741D+00
MO Center= 2.9D+00, 5.5D-01, -2.4D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 3.352716 10 O s 250 2.782715 9 O s
72 -2.294102 3 C s 238 -1.926189 8 C dyy
340 -1.823730 15 H s 69 1.695975 3 C px
280 -1.688297 10 O px 239 -1.643902 8 C dyz
283 -1.616794 10 O s 251 -1.439692 9 O px
Vector 320 Occ=0.000000D+00 E= 7.391202D+00
MO Center= 2.9D+00, 9.9D-01, 3.9D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -3.559218 9 O s 68 3.401991 3 C s
235 2.753782 8 C dxx 279 -2.675626 10 O s
39 -2.583701 2 C s 225 -2.574933 8 C s
217 2.352879 8 C s 97 -2.111757 4 C s
221 -1.891161 8 C s 64 -1.815230 3 C s
Vector 321 Occ=0.000000D+00 E= 7.486159D+00
MO Center= 2.9D+00, 1.4D+00, 2.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 -1.883146 15 H s 279 1.814599 10 O s
294 -1.438609 10 O dxy 222 1.391294 8 C px
288 1.322725 10 O dxy 72 1.277319 3 C s
235 -1.258343 8 C dxx 225 -1.239007 8 C s
295 -1.162109 10 O dxz 69 1.154519 3 C px
Vector 322 Occ=0.000000D+00 E= 8.529708D+00
MO Center= -8.2D-01, 2.9D-01, 1.3D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.435873 5 C s 151 3.158279 6 C s
93 3.045712 4 C s 35 2.754004 2 C s
6 2.685743 1 C s 155 2.545271 6 C s
97 2.408451 4 C s 64 2.342664 3 C s
126 2.312417 5 C s 196 -2.111599 7 Cl s
Vector 323 Occ=0.000000D+00 E= 8.662570D+00
MO Center= -6.5D-01, 6.1D-01, -1.1D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 4.053755 2 C s 122 -4.027010 5 C s
126 -3.239015 5 C s 6 3.136957 1 C s
39 3.013261 2 C s 10 2.425592 1 C s
93 -2.207371 4 C s 97 -1.885971 4 C s
52 -1.838017 2 C dzz 50 -1.826473 2 C dyy
Vector 324 Occ=0.000000D+00 E= 8.678948D+00
MO Center= -4.9D-01, 4.5D-01, -1.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.230424 3 C s 151 -3.529268 6 C s
68 3.358525 3 C s 93 3.171106 4 C s
155 -3.116533 6 C s 6 -2.759003 1 C s
10 -1.969053 1 C s 81 -1.930276 3 C dzz
76 -1.908083 3 C dxx 79 -1.897680 3 C dyy
Vector 325 Occ=0.000000D+00 E= 8.833242D+00
MO Center= 2.2D+00, 5.9D-01, -1.6D-01, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 7.960544 8 C s 217 5.756156 8 C s
72 -4.289869 3 C s 232 -3.080858 8 C dyy
234 -3.069388 8 C dzz 229 -3.047623 8 C dxx
238 -2.923957 8 C dyy 240 -2.782310 8 C dzz
235 -2.749284 8 C dxx 130 2.158672 5 C s
Vector 326 Occ=0.000000D+00 E= 8.907681D+00
MO Center= -6.8D-01, 4.4D-01, -4.4D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.070182 5 C s 39 -5.835305 2 C s
72 -5.518276 3 C s 126 -5.136852 5 C s
225 4.775680 8 C s 155 3.605524 6 C s
122 -3.276767 5 C s 35 -3.116250 2 C s
14 -3.044181 1 C s 97 2.888090 4 C s
Vector 327 Occ=0.000000D+00 E= 8.915473D+00
MO Center= -7.5D-01, 5.4D-01, -1.2D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.693667 3 C s 14 -6.390557 1 C s
10 5.378717 1 C s 155 -5.262695 6 C s
97 4.868021 4 C s 68 -4.516930 3 C s
6 2.942456 1 C s 151 -2.839901 6 C s
93 2.673362 4 C s 64 -2.596851 3 C s
Vector 328 Occ=0.000000D+00 E= 9.023814D+00
MO Center= -4.3D-01, 5.7D-01, -2.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.147134 3 C s 39 -6.666893 2 C s
97 -6.533942 4 C s 10 6.327067 1 C s
126 5.963290 5 C s 155 -5.665429 6 C s
35 -2.500244 2 C s 64 2.374555 3 C s
6 2.357345 1 C s 93 -2.364180 4 C s
Vector 329 Occ=0.000000D+00 E= 1.434508D+01
MO Center= -2.0D+00, -2.3D+00, 1.3D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 5.519693 7 Cl s 179 4.868863 7 Cl s
196 -3.738989 7 Cl s 177 -3.142955 7 Cl s
200 -2.656801 7 Cl dxx 203 -2.657880 7 Cl dyy
205 -2.658677 7 Cl dzz 206 -2.164590 7 Cl dxx
209 -2.151147 7 Cl dyy 211 -2.156683 7 Cl dzz
Vector 330 Occ=0.000000D+00 E= 1.762147D+01
MO Center= 2.9D+00, 1.1D+00, 1.0D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.486651 10 O s 279 4.606631 10 O s
246 4.417532 9 O s 250 3.403631 9 O s
287 -2.734295 10 O dxx 290 -2.729455 10 O dyy
292 -2.734950 10 O dzz 225 2.714843 8 C s
72 -2.588572 3 C s 283 -2.239533 10 O s
Vector 331 Occ=0.000000D+00 E= 1.784364D+01
MO Center= 2.9D+00, 4.0D-01, -3.4D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.255314 9 O s 250 6.077464 9 O s
275 -4.259933 10 O s 279 -4.164498 10 O s
258 -2.745653 9 O dxx 261 -2.741893 9 O dyy
263 -2.744772 9 O dzz 264 -2.313779 9 O dxx
269 -2.318800 9 O dzz 267 -2.296516 9 O dyy
Vector 332 Occ=0.000000D+00 E= 2.586138D+01
MO Center= -2.0D+00, -2.3D+00, 1.3D-01, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 3.441598 7 Cl pz 183 3.410095 7 Cl pz
189 -2.432317 7 Cl pz 192 1.288698 7 Cl pz
195 -0.615051 7 Cl pz 199 0.287943 7 Cl pz
72 -0.184083 3 C s 144 0.170845 5 C dyz
225 0.164322 8 C s 184 0.162048 7 Cl px
Vector 333 Occ=0.000000D+00 E= 2.621133D+01
MO Center= -2.0D+00, -2.3D+00, 1.3D-01, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.127383 7 Cl px 181 3.108893 7 Cl px
187 -2.273456 7 Cl px 127 -1.842827 5 C px
14 1.828974 1 C s 97 1.676332 4 C s
185 -1.519902 7 Cl py 182 -1.510926 7 Cl py
155 -1.436358 6 C s 72 -1.364132 3 C s
Vector 334 Occ=0.000000D+00 E= 2.763135D+01
MO Center= -2.0D+00, -2.3D+00, 1.3D-01, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.728910 4 C s 155 4.525798 6 C s
126 -3.980121 5 C s 68 -3.649459 3 C s
10 -3.526957 1 C s 182 -3.253660 7 Cl py
185 -3.230619 7 Cl py 128 -2.682559 5 C py
188 2.642557 7 Cl py 39 2.458606 2 C s
Vector 335 Occ=0.000000D+00 E= 3.448888D+01
MO Center= -7.1D-01, 5.1D-01, -9.7D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.955679 1 C s 97 2.769466 4 C s
35 2.738196 2 C s 126 2.749342 5 C s
93 2.733222 4 C s 151 2.711962 6 C s
6 2.657627 1 C s 196 -2.569080 7 Cl s
122 2.359519 5 C s 155 2.238007 6 C s
Vector 336 Occ=0.000000D+00 E= 3.564326D+01
MO Center= -4.8D-02, 3.7D-01, -4.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 6.933375 8 C s 155 -6.118338 6 C s
151 -4.029318 6 C s 97 3.460534 4 C s
217 3.385817 8 C s 147 3.167562 6 C s
213 -2.960099 8 C s 68 -2.758865 3 C s
72 2.686697 3 C s 169 2.526627 6 C dxx
Vector 337 Occ=0.000000D+00 E= 3.581152D+01
MO Center= 9.8D-02, 6.4D-01, -3.8D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.533598 2 C s 35 4.110965 2 C s
93 -3.991084 4 C s 97 -3.808575 4 C s
130 -3.780373 5 C s 14 3.377219 1 C s
31 -3.245374 2 C s 89 2.935243 4 C s
53 -2.420965 2 C dxx 221 2.343686 8 C s
Vector 338 Occ=0.000000D+00 E= 3.590543D+01
MO Center= -1.0D+00, 1.1D+00, -1.6D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.649301 1 C s 14 -7.388749 1 C s
72 5.417045 3 C s 6 4.480043 1 C s
2 -3.679285 1 C s 126 -3.545479 5 C s
68 -3.480951 3 C s 97 3.293910 4 C s
130 3.202592 5 C s 27 -2.861100 1 C dyy
Vector 339 Occ=0.000000D+00 E= 3.603879D+01
MO Center= 4.8D-01, 6.5D-01, -6.2D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 5.858632 8 C s 72 -5.105682 3 C s
155 3.997659 6 C s 217 3.403698 8 C s
35 -3.197751 2 C s 130 2.908286 5 C s
213 -2.887857 8 C s 225 2.667945 8 C s
39 -2.576158 2 C s 93 -2.512635 4 C s
Vector 340 Occ=0.000000D+00 E= 3.612712D+01
MO Center= -1.4D-01, -2.1D-02, -9.2D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.896950 3 C s 130 -6.448689 5 C s
126 6.114689 5 C s 68 -5.751825 3 C s
225 -5.523973 8 C s 64 -4.379536 3 C s
122 4.078396 5 C s 60 3.229069 3 C s
118 -3.101596 5 C s 39 2.780022 2 C s
Vector 341 Occ=0.000000D+00 E= 3.645617D+01
MO Center= -3.7D-01, 2.9D-01, -1.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -5.609936 4 C s 68 5.246625 3 C s
126 4.994055 5 C s 155 -3.823747 6 C s
39 -3.777842 2 C s 10 3.471166 1 C s
93 -3.122048 4 C s 151 -3.029518 6 C s
221 -2.939744 8 C s 64 2.860745 3 C s
Vector 342 Occ=0.000000D+00 E= 6.691983D+01
MO Center= 2.9D+00, 8.3D-01, -6.4D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.172999 9 O s 275 4.021855 10 O s
279 3.871945 10 O s 246 3.602294 9 O s
271 -3.190327 10 O s 225 3.047237 8 C s
242 -2.917875 9 O s 72 -2.778897 3 C s
283 -2.134100 10 O s 270 1.998988 10 O s
Vector 343 Occ=0.000000D+00 E= 6.755409D+01
MO Center= 2.9D+00, 6.6D-01, -1.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 5.646669 9 O s 279 -4.897709 10 O s
246 3.811478 9 O s 275 -3.536071 10 O s
242 -3.227938 9 O s 271 2.957936 10 O s
283 2.249992 10 O s 241 2.006822 9 O s
264 -1.922847 9 O dxx 269 -1.927981 9 O dzz
Vector 344 Occ=0.000000D+00 E= 2.211150D+02
MO Center= -2.0D+00, -2.3D+00, 1.3D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 1.979239 7 Cl s 177 -1.767205 7 Cl s
175 -1.555323 7 Cl s 180 1.235944 7 Cl s
179 1.087820 7 Cl s 196 -0.857258 7 Cl s
178 0.772607 7 Cl s 200 -0.627651 7 Cl dxx
203 -0.627801 7 Cl dyy 205 -0.628031 7 Cl dzz
center of mass
--------------
x = -0.00847241 y = -0.11795595 z = -0.00859771
moments of inertia (a.u.)
------------------
1296.432254218358 -804.759501632154 84.980503123661
-804.759501632154 2139.871072011566 -11.467984286263
84.980503123661 -11.467984286263 3338.048800144341
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 -1.352723 -0.426018 -0.426018 -0.500687
1 0 1 0 1.218748 1.258316 1.258316 -1.297883
1 0 0 1 0.593064 0.286242 0.286242 0.020579
2 2 0 0 -56.247684 -564.676025 -564.676025 1073.104366
2 1 1 0 -1.235912 -196.628033 -196.628033 392.020154
2 1 0 1 3.075803 20.850002 20.850002 -38.624202
2 0 2 0 -43.150790 -347.856192 -347.856192 652.561593
2 0 1 1 0.831596 -4.346276 -4.346276 9.524149
2 0 0 2 -49.118604 -37.717824 -37.717824 26.317044
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 15
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 348
number of shells: 144
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
Cl 1.00 88 18.0 590
O 0.60 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 754
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=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.722406 3.073660 -0.041752 -0.000434 0.000279 -0.000750
2 C -0.099601 3.274663 -0.105277 0.000381 0.000316 -0.000096
3 C 1.393870 1.097032 -0.103827 0.000574 0.001259 -0.000157
4 C 0.254432 -1.285326 -0.025522 -0.000752 -0.002235 0.001051
5 C -2.354656 -1.434531 0.091602 0.001916 0.004262 0.000004
6 C -3.868434 0.711520 0.077591 -0.000459 -0.001624 -0.000011
7 Cl -3.808121 -4.428868 0.241138 -0.001515 -0.002560 0.000091
8 C 4.223839 1.196663 -0.262200 -0.001587 0.001506 0.001246
9 O 5.479851 -0.352823 -1.346258 0.002671 -0.001472 -0.002236
10 O 5.360961 3.177856 0.909576 -0.002322 0.001042 0.002281
11 H -3.881081 4.760147 -0.084634 -0.000899 0.001248 -0.000049
12 H 0.762859 5.126646 -0.232184 0.000436 0.000713 0.000236
13 H 1.412046 -2.967134 -0.070108 0.000696 -0.000974 -0.000083
14 H -5.901964 0.527931 0.153360 -0.001191 -0.000312 0.000208
15 H 4.156759 4.142920 1.864562 0.002484 -0.001448 -0.001735
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 64.35 |
----------------------------------------
| WALL | 0.03 | 64.44 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 4 -880.58114307 -2.1D-04 0.00355 0.00092 0.04845 0.15770 1868.2
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 1.39240 0.00179
2 Stretch 1 6 1.39077 0.00161
3 Stretch 1 11 1.08302 0.00154
4 Stretch 2 3 1.39732 0.00139
5 Stretch 2 12 1.08317 0.00081
6 Stretch 3 4 1.39808 0.00210
7 Stretch 3 8 1.50082 0.00126
8 Stretch 4 5 1.38431 0.00069
9 Stretch 4 13 1.08068 0.00120
10 Stretch 5 6 1.38976 0.00036
11 Stretch 5 7 1.76312 0.00297
12 Stretch 6 14 1.08122 0.00122
13 Stretch 8 9 1.20132 0.00355
14 Stretch 8 10 1.35858 0.00001
15 Stretch 10 15 0.96034 -0.00333
16 Bend 1 2 3 120.05032 -0.00015
17 Bend 1 2 12 119.38058 0.00012
18 Bend 1 6 5 118.90338 0.00003
19 Bend 1 6 14 121.09315 0.00010
20 Bend 2 1 6 120.29193 -0.00029
21 Bend 2 1 11 120.05756 0.00017
22 Bend 2 3 4 119.98236 -0.00030
23 Bend 2 3 8 122.36809 0.00017
24 Bend 3 2 12 120.52271 0.00003
25 Bend 3 4 5 118.87524 -0.00033
26 Bend 3 4 13 119.83378 0.00015
27 Bend 3 8 9 123.69362 0.00056
28 Bend 3 8 10 116.33226 -0.00000
29 Bend 4 3 8 117.62441 0.00013
30 Bend 4 5 6 121.87292 0.00105
31 Bend 4 5 7 119.23275 -0.00031
32 Bend 5 4 13 121.28959 0.00018
33 Bend 5 6 14 120.00323 -0.00013
34 Bend 6 1 11 119.65050 0.00013
35 Bend 6 5 7 118.89286 -0.00074
36 Bend 8 10 15 110.89445 0.00039
37 Bend 9 8 10 119.97412 -0.00055
38 Torsion 1 2 3 4 -0.32630 -0.00016
39 Torsion 1 2 3 8 177.80570 -0.00014
40 Torsion 1 6 5 4 -0.40818 -0.00005
41 Torsion 1 6 5 7 -179.96519 0.00002
42 Torsion 2 1 6 5 -1.00629 -0.00007
43 Torsion 2 1 6 14 179.16907 -0.00010
44 Torsion 2 3 4 5 -1.05042 0.00007
45 Torsion 2 3 4 13 178.52622 0.00003
46 Torsion 2 3 8 9 -145.41466 0.00042
47 Torsion 2 3 8 10 34.59846 0.00038
48 Torsion 3 2 1 6 1.36945 0.00016
49 Torsion 3 2 1 11 -178.64818 0.00006
50 Torsion 3 4 5 6 1.43221 0.00005
51 Torsion 3 4 5 7 -179.01224 -0.00002
52 Torsion 3 8 10 15 7.02761 -0.00004
53 Torsion 4 3 2 12 -177.83399 -0.00010
54 Torsion 4 3 8 9 32.75915 0.00043
55 Torsion 4 3 8 10 -147.22773 0.00039
56 Torsion 4 5 6 14 179.41842 -0.00001
57 Torsion 5 4 3 8 -179.26968 0.00004
58 Torsion 5 6 1 11 179.01128 0.00004
59 Torsion 6 1 2 12 178.90563 0.00010
60 Torsion 6 5 4 13 -178.13803 0.00008
61 Torsion 7 5 4 13 1.41752 0.00002
62 Torsion 7 5 6 14 -0.13859 0.00005
63 Torsion 8 3 2 12 0.29801 -0.00008
64 Torsion 8 3 4 13 0.30696 0.00001
65 Torsion 9 8 10 15 -172.95979 -0.00007
66 Torsion 11 1 2 12 -1.11201 -0.00001
67 Torsion 11 1 6 14 -0.81337 -0.00000
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=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
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 : 15
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 348
number of shells: 144
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
Cl 1.00 88 18.0 590
O 0.60 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 754
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 : 8.78432E-07
Largest S eigenvalue : 8.02681E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
8.78D-07 2.03D-06 5.00D-06 8.03D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 1871.7
Time prior to 1st pass: 1871.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250070
Stack Space remaining (MW): 62.26 62256996
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -880.5800155453 -1.43D+03 5.47D-04 6.82D-03 1897.5
d= 0,ls=0.0,diis 2 -880.5812582835 -1.24D-03 8.29D-05 1.57D-04 1922.3
d= 0,ls=0.0,diis 3 -880.5812570929 1.19D-06 6.48D-05 2.52D-04 1946.1
d= 0,ls=0.0,diis 4 -880.5812808602 -2.38D-05 1.36D-05 1.10D-05 1969.7
d= 0,ls=0.0,diis 5 -880.5812818501 -9.90D-07 4.48D-06 1.62D-06 1993.4
Total DFT energy = -880.581281850062
One electron energy = -2295.685209476198
Coulomb energy = 951.195517382050
Exchange-Corr. energy = -85.320271951727
Nuclear repulsion energy = 549.228682195814
Numeric. integr. density = 80.000015679530
Total iterative time = 121.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.015704D+02
MO Center= -2.0D+00, -2.3D+00, 1.1D-01, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.653933 7 Cl s 175 0.411634 7 Cl s
Vector 2 Occ=2.000000D+00 E=-1.919280D+01
MO Center= 2.8D+00, 1.7D+00, 4.6D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.552679 10 O s 271 0.463349 10 O s
279 0.034270 10 O s
Vector 3 Occ=2.000000D+00 E=-1.912984D+01
MO Center= 2.9D+00, -2.1D-01, -6.8D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.552659 9 O s 242 0.463379 9 O s
250 0.038759 9 O s
Vector 4 Occ=2.000000D+00 E=-1.032663D+01
MO Center= 2.2D+00, 6.3D-01, -1.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.565293 8 C s 213 0.453034 8 C s
221 0.065218 8 C s 217 0.032061 8 C s
72 -0.031331 3 C s
Vector 5 Occ=2.000000D+00 E=-1.026640D+01
MO Center= -1.2D+00, -7.6D-01, 4.2D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565246 5 C s 118 0.452807 5 C s
126 0.050451 5 C s 130 -0.042706 5 C s
122 0.036246 5 C s 72 0.030373 3 C s
Vector 6 Occ=2.000000D+00 E=-1.022851D+01
MO Center= 7.4D-01, 5.8D-01, -4.8D-02, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564761 3 C s 60 0.452262 3 C s
68 0.051750 3 C s 72 -0.051287 3 C s
64 0.035964 3 C s 14 0.025468 1 C s
225 0.025064 8 C s
Vector 7 Occ=2.000000D+00 E=-1.021976D+01
MO Center= -7.1D-02, 1.7D+00, -4.1D-02, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.560928 2 C s 31 0.449330 2 C s
1 0.066113 1 C s 2 0.053049 1 C s
39 0.045320 2 C s 35 0.039463 2 C s
130 -0.030924 5 C s
Vector 8 Occ=2.000000D+00 E=-1.021794D+01
MO Center= -2.0D+00, 5.5D-01, 3.1D-02, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.523738 6 C s 147 0.419621 6 C s
1 0.209721 1 C s 2 0.168107 1 C s
155 0.050456 6 C s 151 0.033695 6 C s
30 -0.032379 2 C s 72 -0.031377 3 C s
31 -0.025806 2 C s
Vector 9 Occ=2.000000D+00 E=-1.021709D+01
MO Center= -1.5D+00, 1.4D+00, -7.6D-03, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.520577 1 C s 2 0.417059 1 C s
146 -0.212183 6 C s 147 -0.169927 6 C s
30 -0.058347 2 C s 10 0.049350 1 C s
31 -0.046697 2 C s 72 0.039173 3 C s
14 -0.038014 1 C s 6 0.033444 1 C s
Vector 10 Occ=2.000000D+00 E=-1.021630D+01
MO Center= 1.3D-01, -6.8D-01, -1.6D-02, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564950 4 C s 89 0.452560 4 C s
97 0.044311 4 C s 93 0.038751 4 C s
14 -0.031737 1 C s
Vector 11 Occ=2.000000D+00 E=-9.484559D+00
MO Center= -2.0D+00, -2.3D+00, 1.1D-01, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.612125 7 Cl s 177 0.500748 7 Cl s
176 -0.327280 7 Cl s 175 -0.121773 7 Cl s
Vector 12 Occ=2.000000D+00 E=-7.249044D+00
MO Center= -2.0D+00, -2.3D+00, 1.1D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 1.107966 7 Cl py 181 0.539957 7 Cl px
185 0.299627 7 Cl py 184 0.146020 7 Cl px
183 -0.048787 7 Cl pz 188 0.047452 7 Cl py
Vector 13 Occ=2.000000D+00 E=-7.239388D+00
MO Center= -2.0D+00, -2.3D+00, 1.1D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.232685 7 Cl pz 186 0.333218 7 Cl pz
189 0.052091 7 Cl pz 181 0.046171 7 Cl px
182 0.031777 7 Cl py
Vector 14 Occ=2.000000D+00 E=-7.238983D+00
MO Center= -2.0D+00, -2.3D+00, 1.1D-01, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 1.108522 7 Cl px 182 -0.541442 7 Cl py
184 0.299660 7 Cl px 185 -0.146365 7 Cl py
187 0.046757 7 Cl px 183 -0.027563 7 Cl pz
Vector 15 Occ=2.000000D+00 E=-1.122935D+00
MO Center= 2.6D+00, 1.1D+00, 1.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 0.417460 10 O s 279 0.259066 10 O s
246 0.249526 9 O s 217 0.218943 8 C s
250 0.139742 9 O s 271 -0.140156 10 O s
221 0.097530 8 C s 213 -0.096275 8 C s
270 -0.090926 10 O s 242 -0.084749 9 O s
Vector 16 Occ=2.000000D+00 E=-1.042122D+00
MO Center= 2.7D+00, 5.6D-01, -1.9D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 0.413282 9 O s 275 -0.316457 10 O s
250 0.283819 9 O s 279 -0.196787 10 O s
242 -0.141746 9 O s 219 -0.110554 8 C py
271 0.105874 10 O s 217 0.104405 8 C s
215 -0.092745 8 C py 241 -0.092050 9 O s
Vector 17 Occ=2.000000D+00 E=-9.194491D-01
MO Center= -1.0D+00, -4.1D-01, 2.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.314237 7 Cl s 122 0.267496 5 C s
93 0.197449 4 C s 151 0.191557 6 C s
178 -0.178310 7 Cl s 35 0.148466 2 C s
64 0.144975 3 C s 6 0.139430 1 C s
180 0.119233 7 Cl s 118 -0.100557 5 C s
Vector 18 Occ=2.000000D+00 E=-8.658839D-01
MO Center= -1.0D+00, -5.8D-01, 3.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.483789 7 Cl s 178 -0.272686 7 Cl s
35 -0.204349 2 C s 64 -0.202950 3 C s
180 0.199276 7 Cl s 6 -0.163198 1 C s
177 -0.151136 7 Cl s 196 0.139673 7 Cl s
122 0.087170 5 C s 43 -0.085151 2 C s
Vector 19 Occ=2.000000D+00 E=-7.993526D-01
MO Center= -5.7D-01, 5.3D-01, -1.2D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.264704 6 C s 64 -0.255547 3 C s
6 0.253987 1 C s 93 -0.210675 4 C s
155 0.102714 6 C s 147 -0.099045 6 C s
60 0.095146 3 C s 2 -0.092923 1 C s
68 -0.090677 3 C s 217 -0.090637 8 C s
Vector 20 Occ=2.000000D+00 E=-7.681121D-01
MO Center= -7.5D-01, -2.9D-03, 1.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.343779 7 Cl s 35 0.270609 2 C s
122 -0.230690 5 C s 93 -0.211570 4 C s
178 -0.191360 7 Cl s 180 0.156413 7 Cl s
151 -0.121061 6 C s 6 0.115596 1 C s
196 0.109489 7 Cl s 97 -0.106617 4 C s
Vector 21 Occ=2.000000D+00 E=-6.796446D-01
MO Center= 3.0D-01, 6.0D-01, 3.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.249249 8 C s 151 0.227467 6 C s
93 -0.170552 4 C s 64 0.152186 3 C s
246 -0.127011 9 O s 35 -0.121753 2 C s
250 -0.117484 9 O s 123 -0.109763 5 C px
65 0.106250 3 C px 275 -0.098097 10 O s
Vector 22 Occ=2.000000D+00 E=-6.409344D-01
MO Center= -5.5D-01, 6.4D-01, 1.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.243191 1 C s 122 -0.195560 5 C s
35 -0.183462 2 C s 93 0.169645 4 C s
153 0.139367 6 C py 179 0.127368 7 Cl s
66 -0.121239 3 C py 300 0.105579 11 H s
149 0.098945 6 C py 10 0.098021 1 C s
Vector 23 Occ=2.000000D+00 E=-6.330972D-01
MO Center= 1.8D+00, 1.1D+00, 2.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.229657 10 O py 278 0.163631 10 O pz
273 0.156691 10 O py 340 0.149325 15 H s
281 0.147922 10 O py 217 -0.136734 8 C s
122 -0.133333 5 C s 339 0.126104 15 H s
218 -0.116514 8 C px 72 -0.113326 3 C s
Vector 24 Occ=2.000000D+00 E=-5.746005D-01
MO Center= 2.0D-02, 5.2D-01, 3.2D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.159906 3 C px 179 -0.151641 7 Cl s
37 0.144148 2 C py 122 0.138154 5 C s
217 0.129086 8 C s 95 -0.125327 4 C py
310 0.119675 12 H s 64 -0.113008 3 C s
61 0.110417 3 C px 180 -0.110918 7 Cl s
Vector 25 Occ=2.000000D+00 E=-5.276154D-01
MO Center= -4.9D-01, 4.6D-01, 5.6D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.176426 6 C px 330 -0.150083 14 H s
217 0.137337 8 C s 148 0.125771 6 C px
6 0.125079 1 C s 122 0.124984 5 C s
329 -0.122949 14 H s 93 -0.113254 4 C s
151 -0.110360 6 C s 94 -0.102838 4 C px
Vector 26 Occ=2.000000D+00 E=-5.116251D-01
MO Center= -3.2D-01, 4.7D-01, -2.2D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.169980 6 C py 66 0.165520 3 C py
123 0.161377 5 C px 36 0.150916 2 C px
7 -0.144971 1 C px 94 -0.140348 4 C px
149 0.117862 6 C py 62 0.116793 3 C py
119 0.114107 5 C px 32 0.106128 2 C px
Vector 27 Occ=2.000000D+00 E=-4.782034D-01
MO Center= -8.1D-01, 3.5D-01, 1.3D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.186903 7 Cl py 8 0.159924 1 C py
64 0.151512 3 C s 182 -0.130675 7 Cl py
300 0.124610 11 H s 151 -0.121805 6 C s
95 0.117890 4 C py 299 0.116260 11 H s
4 0.112450 1 C py 180 -0.105722 7 Cl s
Vector 28 Occ=2.000000D+00 E=-4.729240D-01
MO Center= 2.3D+00, 5.1D-01, -1.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.215917 8 C pz 14 -0.184627 1 C s
248 -0.184008 9 O py 250 0.173955 9 O s
246 0.155853 9 O s 216 0.147169 8 C pz
277 -0.143156 10 O py 247 0.134998 9 O px
252 -0.134876 9 O py 244 -0.129545 9 O py
Vector 29 Occ=2.000000D+00 E=-4.617784D-01
MO Center= -4.3D-01, -1.6D-04, -2.5D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.192228 7 Cl py 124 -0.155495 5 C py
37 -0.140158 2 C py 182 -0.131148 7 Cl py
95 -0.127551 4 C py 190 0.125460 7 Cl px
180 -0.120406 7 Cl s 320 0.113627 13 H s
300 -0.111034 11 H s 8 -0.108490 1 C py
Vector 30 Occ=2.000000D+00 E=-4.595111D-01
MO Center= 1.9D+00, 2.5D-01, -2.9D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.217171 1 C s 249 -0.201033 9 O pz
250 0.193880 9 O s 219 0.172847 8 C py
278 -0.154618 10 O pz 246 0.152824 9 O s
253 -0.147953 9 O pz 245 -0.140620 9 O pz
225 -0.133581 8 C s 282 -0.128538 10 O pz
Vector 31 Occ=2.000000D+00 E=-4.233473D-01
MO Center= 3.0D-01, 6.5D-01, 9.4D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 0.192424 10 O px 130 0.160848 5 C s
280 0.151941 10 O px 225 0.134966 8 C s
272 0.133569 10 O px 279 0.121787 10 O s
125 -0.117802 5 C pz 192 -0.118354 7 Cl pz
152 0.116369 6 C px 14 -0.111461 1 C s
Vector 32 Occ=2.000000D+00 E=-4.206867D-01
MO Center= -4.5D-01, 3.2D-01, 9.1D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.160268 7 Cl pz 125 0.159454 5 C pz
276 0.158085 10 O px 72 -0.144251 3 C s
280 0.121683 10 O px 152 0.119658 6 C px
154 0.111441 6 C pz 272 0.109528 10 O px
279 0.109458 10 O s 96 0.106710 4 C pz
Vector 33 Occ=2.000000D+00 E=-3.976859D-01
MO Center= 5.8D-01, 4.5D-01, 1.3D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 0.182163 10 O px 218 -0.155339 8 C px
280 0.144032 10 O px 248 -0.142254 9 O py
279 0.135790 10 O s 94 -0.134344 4 C px
123 0.130881 5 C px 272 0.127307 10 O px
130 0.119381 5 C s 7 0.118054 1 C px
Vector 34 Occ=2.000000D+00 E=-3.927793D-01
MO Center= -5.4D-01, 2.7D-01, 1.9D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.177963 3 C py 191 -0.177460 7 Cl py
95 -0.164434 4 C py 153 -0.145348 6 C py
37 -0.143553 2 C py 8 0.141700 1 C py
62 0.125283 3 C py 124 0.124125 5 C py
182 0.122659 7 Cl py 190 -0.123016 7 Cl px
Vector 35 Occ=2.000000D+00 E=-3.591184D-01
MO Center= -9.6D-01, -6.2D-01, 7.2D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.404125 7 Cl pz 183 -0.250253 7 Cl pz
195 0.246004 7 Cl pz 72 0.205257 3 C s
189 0.187597 7 Cl pz 38 -0.157519 2 C pz
67 -0.126455 3 C pz 9 -0.119720 1 C pz
42 -0.118743 2 C pz 14 -0.103313 1 C s
Vector 36 Occ=2.000000D+00 E=-3.414499D-01
MO Center= 2.5D+00, 7.4D-01, -7.2D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.859827 3 C s 14 -0.497252 1 C s
130 -0.360796 5 C s 44 -0.331124 2 C px
278 0.254889 10 O pz 249 -0.246438 9 O pz
282 0.234101 10 O pz 102 -0.205174 4 C px
253 -0.205955 9 O pz 15 -0.177236 1 C px
Vector 37 Occ=2.000000D+00 E=-3.326661D-01
MO Center= -1.9D+00, -2.1D+00, 9.5D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.486495 7 Cl px 193 0.327616 7 Cl px
181 -0.304482 7 Cl px 191 -0.242677 7 Cl py
187 0.231951 7 Cl px 14 -0.218990 1 C s
194 -0.163388 7 Cl py 72 0.152362 3 C s
182 0.152187 7 Cl py 97 -0.119508 4 C s
Vector 38 Occ=2.000000D+00 E=-3.052321D-01
MO Center= 1.3D+00, 2.7D-01, -2.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.250220 9 O px 251 0.226520 9 O px
243 0.173161 9 O px 248 0.169768 9 O py
252 0.146969 9 O py 9 -0.127440 1 C pz
154 -0.125416 6 C pz 244 0.118215 9 O py
67 0.114029 3 C pz 96 0.111699 4 C pz
Vector 39 Occ=2.000000D+00 E=-2.890320D-01
MO Center= 7.6D-01, 2.7D-01, -2.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.232829 9 O px 251 0.212334 9 O px
67 -0.169109 3 C pz 243 0.161202 9 O px
96 -0.157858 4 C pz 154 0.157035 6 C pz
9 0.149063 1 C pz 72 -0.130987 3 C s
158 0.129065 6 C pz 249 0.129558 9 O pz
Vector 40 Occ=2.000000D+00 E=-2.776627D-01
MO Center= -1.0D+00, -3.5D-01, 3.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.323366 7 Cl pz 195 0.234372 7 Cl pz
125 -0.200696 5 C pz 38 0.198882 2 C pz
183 -0.197129 7 Cl pz 42 0.176987 2 C pz
129 -0.166789 5 C pz 189 0.151564 7 Cl pz
96 -0.140554 4 C pz 34 0.131586 2 C pz
Vector 41 Occ=0.000000D+00 E=-7.542960D-02
MO Center= 2.0D-01, 4.7D-01, -5.9D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.373835 3 C pz 162 0.308711 6 C pz
158 0.283611 6 C pz 71 0.258362 3 C pz
72 0.238379 3 C s 46 -0.212202 2 C pz
130 -0.209684 5 C s 154 0.204751 6 C pz
67 0.197534 3 C pz 224 0.191068 8 C pz
Vector 42 Occ=0.000000D+00 E=-5.218981D-02
MO Center= -5.9D-01, 5.0D-01, 5.6D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -0.434586 2 C pz 17 0.415998 1 C pz
133 -0.389936 5 C pz 104 0.334247 4 C pz
13 0.315435 1 C pz 129 -0.314906 5 C pz
42 -0.296426 2 C pz 100 0.293279 4 C pz
341 -0.241006 15 H s 125 -0.223281 5 C pz
Vector 43 Occ=0.000000D+00 E=-2.642094D-02
MO Center= 7.6D-02, 2.5D+00, 5.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 -1.555962 11 H s 225 1.495845 8 C s
312 -1.245403 12 H s 132 1.195579 5 C py
43 1.166383 2 C s 15 -1.125152 1 C px
73 -1.110382 3 C px 130 0.904009 5 C s
72 -0.793136 3 C s 196 0.788747 7 Cl s
Vector 44 Occ=0.000000D+00 E=-7.346062D-03
MO Center= -1.3D+00, 7.5D-01, 4.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -2.487361 7 Cl s 130 2.426491 5 C s
332 -1.708816 14 H s 302 -1.537409 11 H s
72 -1.280490 3 C s 45 -1.145007 2 C py
132 -1.145092 5 C py 312 1.122550 12 H s
160 -1.069490 6 C px 342 0.880396 15 H s
Vector 45 Occ=0.000000D+00 E=-9.914302D-04
MO Center= -2.2D+00, -9.4D-01, 5.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 5.119057 7 Cl s 132 4.261100 5 C py
72 -2.901365 3 C s 160 -2.175681 6 C px
332 -2.167878 14 H s 131 2.055923 5 C px
225 2.015127 8 C s 16 1.570678 1 C py
302 -1.516411 11 H s 198 1.456597 7 Cl py
Vector 46 Occ=0.000000D+00 E= 7.604200D-03
MO Center= -5.6D-01, 4.1D-01, 2.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.177009 5 C s 14 -3.350941 1 C s
72 -3.313303 3 C s 322 -2.807118 13 H s
132 2.545332 5 C py 225 2.463613 8 C s
312 2.140643 12 H s 196 2.098179 7 Cl s
102 2.084435 4 C px 332 -2.029197 14 H s
Vector 47 Occ=0.000000D+00 E= 1.593902D-02
MO Center= 6.1D-01, 3.6D-01, -1.3D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.190830 5 C s 14 -2.641734 1 C s
322 -1.339516 13 H s 103 -1.047802 4 C py
74 1.034307 3 C py 302 0.946416 11 H s
161 0.927287 6 C py 102 0.803158 4 C px
196 -0.689019 7 Cl s 312 0.658087 12 H s
Vector 48 Occ=0.000000D+00 E= 2.297425D-02
MO Center= -2.2D-01, 5.8D-01, -2.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.611753 1 C s 72 -6.504117 3 C s
322 3.566258 13 H s 103 3.419791 4 C py
332 -3.421145 14 H s 312 3.212364 12 H s
132 -3.180059 5 C py 160 -2.935812 6 C px
45 -2.616420 2 C py 196 -2.576638 7 Cl s
Vector 49 Occ=0.000000D+00 E= 3.216648D-02
MO Center= -1.2D+00, 1.4D+00, 2.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 5.437533 11 H s 312 -4.291522 12 H s
332 -3.906516 14 H s 16 -3.668930 1 C py
15 3.208358 1 C px 103 2.820076 4 C py
14 2.782308 1 C s 160 -2.777155 6 C px
322 2.704552 13 H s 45 2.420759 2 C py
Vector 50 Occ=0.000000D+00 E= 4.235640D-02
MO Center= -4.3D-01, -7.1D-02, -6.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.398475 3 C s 130 -4.247224 5 C s
132 3.023055 5 C py 14 -2.689647 1 C s
15 -2.560453 1 C px 196 2.450894 7 Cl s
102 -1.842287 4 C px 161 -1.846490 6 C py
159 -1.774128 6 C s 73 -1.685698 3 C px
Vector 51 Occ=0.000000D+00 E= 4.559262D-02
MO Center= 1.1D-01, 4.6D-01, 5.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 5.156283 7 Cl s 132 4.087457 5 C py
312 -3.459901 12 H s 131 2.569834 5 C px
130 -2.444865 5 C s 45 2.413571 2 C py
225 2.373532 8 C s 159 -2.336196 6 C s
73 -1.720890 3 C px 322 1.640791 13 H s
Vector 52 Occ=0.000000D+00 E= 6.007814D-02
MO Center= -4.2D-01, -2.1D-01, -2.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.193937 3 C s 312 -2.998508 12 H s
130 -2.874549 5 C s 16 -2.572084 1 C py
45 2.413618 2 C py 302 2.275411 11 H s
43 2.087387 2 C s 196 -1.764962 7 Cl s
342 1.770444 15 H s 102 -1.511895 4 C px
Vector 53 Occ=0.000000D+00 E= 7.207258D-02
MO Center= 9.1D-02, 7.2D-01, 4.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.699987 3 C s 225 -5.588993 8 C s
130 -4.022491 5 C s 132 -3.762712 5 C py
159 2.913261 6 C s 196 -2.864296 7 Cl s
74 -2.223622 3 C py 131 -2.122455 5 C px
226 1.995390 8 C px 302 1.863087 11 H s
Vector 54 Occ=0.000000D+00 E= 7.371890D-02
MO Center= 3.9D-01, 1.6D-01, 4.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.710859 3 C s 196 -7.231628 7 Cl s
225 -6.469420 8 C s 132 -5.822653 5 C py
159 5.092220 6 C s 131 -4.202303 5 C px
14 -3.111965 1 C s 226 2.977093 8 C px
101 2.832318 4 C s 302 2.762125 11 H s
Vector 55 Occ=0.000000D+00 E= 7.984766D-02
MO Center= -1.9D-01, -1.8D-01, 3.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.470193 3 C s 225 -11.055227 8 C s
159 10.171926 6 C s 43 -8.375140 2 C s
73 6.694967 3 C px 16 5.501907 1 C py
130 -5.287795 5 C s 15 4.771753 1 C px
102 -4.601593 4 C px 14 -4.320983 1 C s
Vector 56 Occ=0.000000D+00 E= 8.513308D-02
MO Center= 2.5D-01, 1.5D+00, 4.5D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 11.556648 8 C s 43 9.414532 2 C s
14 9.249793 1 C s 72 -8.251523 3 C s
161 -7.390896 6 C py 159 -7.334641 6 C s
15 -4.872594 1 C px 312 -4.606374 12 H s
131 3.920780 5 C px 16 -3.725548 1 C py
Vector 57 Occ=0.000000D+00 E= 9.171616D-02
MO Center= 3.5D-01, 5.1D-02, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.412932 5 C s 225 9.526629 8 C s
72 -9.300136 3 C s 14 -6.499575 1 C s
159 -5.671578 6 C s 73 -4.663139 3 C px
102 4.586301 4 C px 312 3.659097 12 H s
44 -3.540378 2 C px 74 2.903118 3 C py
Vector 58 Occ=0.000000D+00 E= 9.722753D-02
MO Center= 3.6D-01, 8.3D-01, -1.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 12.001964 8 C s 159 -8.753448 6 C s
72 -8.410741 3 C s 44 -5.988594 2 C px
226 -5.472636 8 C px 16 -3.970014 1 C py
131 3.907559 5 C px 302 3.472000 11 H s
161 -3.330036 6 C py 101 -3.111246 4 C s
Vector 59 Occ=0.000000D+00 E= 1.017254D-01
MO Center= -1.8D+00, 2.2D+00, 1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 8.514137 11 H s 16 -7.539411 1 C py
130 -6.801708 5 C s 132 -5.940588 5 C py
14 5.374683 1 C s 225 -5.321639 8 C s
73 5.058142 3 C px 74 -5.047356 3 C py
15 5.002923 1 C px 44 3.767095 2 C px
Vector 60 Occ=0.000000D+00 E= 1.092415D-01
MO Center= -5.4D-01, 1.2D+00, -8.9D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -18.014491 5 C s 72 17.384104 3 C s
225 -9.172767 8 C s 312 -8.678958 12 H s
45 7.545070 2 C py 196 7.276358 7 Cl s
160 6.157354 6 C px 102 -5.222425 4 C px
132 4.837670 5 C py 332 4.800187 14 H s
Vector 61 Occ=0.000000D+00 E= 1.119223D-01
MO Center= -8.9D-01, -1.7D-01, -2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.093429 3 C s 130 -14.093096 5 C s
225 -10.101097 8 C s 159 5.457659 6 C s
160 5.143336 6 C px 332 4.789870 14 H s
103 -4.034340 4 C py 226 3.395565 8 C px
73 2.929800 3 C px 131 -2.827253 5 C px
Vector 62 Occ=0.000000D+00 E= 1.174927D-01
MO Center= -1.2D+00, -2.3D-01, 1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.556860 3 C s 130 -3.845373 5 C s
160 3.140782 6 C px 162 2.914780 6 C pz
332 2.783980 14 H s 225 -2.380119 8 C s
103 -2.245946 4 C py 131 -2.117060 5 C px
17 -2.067773 1 C pz 75 -1.832916 3 C pz
Vector 63 Occ=0.000000D+00 E= 1.210823D-01
MO Center= -2.1D+00, -6.0D-01, 1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.254198 1 C s 130 -17.664560 5 C s
196 10.244510 7 Cl s 72 -9.421837 3 C s
131 9.019598 5 C px 160 -9.021317 6 C px
161 -9.012618 6 C py 332 -7.168470 14 H s
15 4.467836 1 C px 74 -4.379618 3 C py
Vector 64 Occ=0.000000D+00 E= 1.218382D-01
MO Center= 2.0D-01, 1.6D-01, 7.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.041581 1 C s 72 -17.935239 3 C s
44 8.766225 2 C px 15 7.951469 1 C px
159 7.836542 6 C s 225 -7.533349 8 C s
103 7.487537 4 C py 73 6.341739 3 C px
132 -6.263456 5 C py 160 -5.742460 6 C px
Vector 65 Occ=0.000000D+00 E= 1.247017D-01
MO Center= -4.1D-01, -1.4D-01, 8.4D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 7.376215 8 C s 72 -5.693989 3 C s
159 -3.983211 6 C s 196 3.886928 7 Cl s
132 3.682673 5 C py 75 -3.625625 3 C pz
160 -3.507016 6 C px 161 -3.034817 6 C py
103 -2.847261 4 C py 322 -2.776390 13 H s
Vector 66 Occ=0.000000D+00 E= 1.269044D-01
MO Center= -9.7D-01, -5.4D-01, 3.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.358667 1 C s 72 -6.618931 3 C s
130 -5.539151 5 C s 44 3.775038 2 C px
103 -3.203897 4 C py 161 -2.837080 6 C py
16 -2.257426 1 C py 131 2.166643 5 C px
225 -1.961333 8 C s 196 1.857864 7 Cl s
Vector 67 Occ=0.000000D+00 E= 1.313033D-01
MO Center= 4.9D-01, -1.1D+00, 1.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 27.317735 1 C s 130 -14.757884 5 C s
72 -13.226360 3 C s 103 11.238744 4 C py
322 10.892264 13 H s 132 -8.363600 5 C py
74 -7.355142 3 C py 44 7.163057 2 C px
161 -6.277457 6 C py 73 5.851986 3 C px
Vector 68 Occ=0.000000D+00 E= 1.429074D-01
MO Center= 4.2D-01, 9.1D-01, -2.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.473265 5 C s 16 9.853241 1 C py
14 -9.063748 1 C s 312 8.384385 12 H s
43 -8.339287 2 C s 161 7.594180 6 C py
45 -7.388474 2 C py 302 -6.831558 11 H s
225 -5.406032 8 C s 159 5.171866 6 C s
Vector 69 Occ=0.000000D+00 E= 1.547524D-01
MO Center= 3.3D-01, 3.5D-01, -5.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.078730 3 C s 130 -19.740260 5 C s
225 -7.560084 8 C s 103 -7.243812 4 C py
15 -6.895000 1 C px 196 5.181344 7 Cl s
102 -4.810424 4 C px 73 -4.332937 3 C px
160 3.892609 6 C px 227 -3.736354 8 C py
Vector 70 Occ=0.000000D+00 E= 1.589351D-01
MO Center= -9.2D-01, 5.4D-01, 3.5D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -11.032756 8 C s 72 10.513095 3 C s
15 9.353700 1 C px 159 8.981204 6 C s
302 8.082843 11 H s 161 7.768973 6 C py
312 -6.393752 12 H s 45 6.191197 2 C py
16 -5.723712 1 C py 132 -5.692583 5 C py
Vector 71 Occ=0.000000D+00 E= 1.598514D-01
MO Center= 7.7D-02, 5.0D-01, 3.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 30.829077 5 C s 14 -15.927502 1 C s
161 12.328370 6 C py 16 10.772642 1 C py
43 -9.727820 2 C s 159 8.970679 6 C s
102 8.689613 4 C px 15 8.081574 1 C px
72 -7.827719 3 C s 225 -5.939547 8 C s
Vector 72 Occ=0.000000D+00 E= 1.710639D-01
MO Center= -6.3D-01, 2.9D-01, -4.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -30.133770 5 C s 14 27.641725 1 C s
161 -13.324230 6 C py 225 -10.157509 8 C s
44 9.038872 2 C px 196 8.351658 7 Cl s
131 8.114146 5 C px 132 6.515597 5 C py
74 -6.347170 3 C py 73 5.766512 3 C px
Vector 73 Occ=0.000000D+00 E= 1.766947D-01
MO Center= -2.5D-01, 8.8D-01, -8.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 17.139548 8 C s 159 -14.223204 6 C s
44 -11.565792 2 C px 43 9.605163 2 C s
15 -9.341907 1 C px 130 -8.509357 5 C s
16 -8.034260 1 C py 72 7.139089 3 C s
14 -6.947847 1 C s 75 -6.135764 3 C pz
Vector 74 Occ=0.000000D+00 E= 1.806773D-01
MO Center= -4.3D-01, 1.4D-01, 1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 23.217157 5 C s 72 -17.090406 3 C s
133 7.643625 5 C pz 14 -7.022040 1 C s
161 6.461097 6 C py 102 6.225818 4 C px
225 5.763772 8 C s 162 -5.392974 6 C pz
74 4.993376 3 C py 104 -4.556030 4 C pz
Vector 75 Occ=0.000000D+00 E= 1.897636D-01
MO Center= -1.4D-01, 1.1D+00, 2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 52.050251 3 C s 130 -28.353841 5 C s
14 -24.941490 1 C s 102 -16.289815 4 C px
44 -13.598411 2 C px 103 -10.909692 4 C py
132 10.576260 5 C py 45 8.616350 2 C py
196 7.496637 7 Cl s 15 -6.889638 1 C px
Vector 76 Occ=0.000000D+00 E= 1.991114D-01
MO Center= -2.1D-02, 3.5D-01, -4.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 58.549891 3 C s 14 -44.054756 1 C s
131 -19.488401 5 C px 44 -13.244553 2 C px
196 -11.625800 7 Cl s 225 -11.368348 8 C s
103 -9.267685 4 C py 161 8.630177 6 C py
160 8.253634 6 C px 102 -6.633644 4 C px
Vector 77 Occ=0.000000D+00 E= 2.007759D-01
MO Center= -5.3D-01, 2.3D-01, 6.4D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 40.746389 1 C s 130 -27.542447 5 C s
132 -25.478220 5 C py 225 -23.904226 8 C s
196 -20.681029 7 Cl s 73 17.809973 3 C px
159 15.210662 6 C s 74 -12.005431 3 C py
102 -9.183612 4 C px 15 8.231199 1 C px
Vector 78 Occ=0.000000D+00 E= 2.085718D-01
MO Center= 8.4D-01, 6.2D-01, 1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.619466 1 C s 130 -21.202159 5 C s
43 14.806020 2 C s 161 -13.370246 6 C py
16 -10.098160 1 C py 132 -9.710617 5 C py
15 -9.598306 1 C px 74 -8.641492 3 C py
196 -8.631990 7 Cl s 159 -7.873767 6 C s
Vector 79 Occ=0.000000D+00 E= 2.152387D-01
MO Center= -7.2D-01, 7.1D-01, -4.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 31.039430 5 C s 159 28.690738 6 C s
43 -27.998168 2 C s 72 -26.395620 3 C s
15 25.582099 1 C px 73 21.274757 3 C px
225 -18.218838 8 C s 161 16.617486 6 C py
16 14.857277 1 C py 44 13.374071 2 C px
Vector 80 Occ=0.000000D+00 E= 2.385654D-01
MO Center= 4.1D-01, 1.2D+00, -1.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 58.692402 8 C s 72 -52.932362 3 C s
159 -49.238338 6 C s 43 32.671808 2 C s
73 -23.421426 3 C px 16 -20.716216 1 C py
161 -19.725309 6 C py 15 -19.075076 1 C px
44 -17.930798 2 C px 226 -13.479409 8 C px
Vector 81 Occ=0.000000D+00 E= 2.448283D-01
MO Center= -9.9D-01, 1.2D-01, -5.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 29.034133 1 C s 196 -20.272941 7 Cl s
161 -17.820814 6 C py 43 17.486257 2 C s
72 -14.457080 3 C s 132 -11.472008 5 C py
225 8.167862 8 C s 15 -7.799400 1 C px
44 6.732933 2 C px 16 -5.791039 1 C py
Vector 82 Occ=0.000000D+00 E= 2.489612D-01
MO Center= -1.3D-01, 4.8D-02, -3.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 47.869636 5 C s 14 -28.744365 1 C s
225 19.412062 8 C s 196 -17.037264 7 Cl s
72 -16.421878 3 C s 102 13.635543 4 C px
73 -13.561299 3 C px 74 12.247101 3 C py
159 -10.869649 6 C s 44 -10.309299 2 C px
Vector 83 Occ=0.000000D+00 E= 2.549527D-01
MO Center= 1.9D-02, 3.8D-01, -2.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 38.630394 8 C s 159 -32.650399 6 C s
43 20.710136 2 C s 15 -20.230159 1 C px
73 -16.530810 3 C px 161 -14.741838 6 C py
44 -14.533484 2 C px 72 -14.143731 3 C s
226 -9.415537 8 C px 16 -7.498018 1 C py
Vector 84 Occ=0.000000D+00 E= 2.617004D-01
MO Center= 4.9D-01, 8.7D-02, -1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 29.714656 1 C s 130 -16.933559 5 C s
72 -13.393187 3 C s 44 9.996152 2 C px
103 9.475830 4 C py 225 -7.939768 8 C s
161 -7.419825 6 C py 73 7.095540 3 C px
322 6.561522 13 H s 131 6.492481 5 C px
Vector 85 Occ=0.000000D+00 E= 2.623387D-01
MO Center= -1.2D-01, 8.6D-01, 1.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 51.836767 3 C s 130 -30.681262 5 C s
14 -17.918879 1 C s 15 -14.160968 1 C px
160 13.779915 6 C px 103 -11.545413 4 C py
131 -11.494188 5 C px 45 11.434928 2 C py
102 -9.661755 4 C px 44 -8.800772 2 C px
Vector 86 Occ=0.000000D+00 E= 2.743567D-01
MO Center= 1.5D+00, 8.7D-01, 2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.768444 3 C s 159 -18.947402 6 C s
15 -16.443336 1 C px 43 15.102626 2 C s
130 -15.130129 5 C s 44 -14.954115 2 C px
14 -14.759030 1 C s 225 14.037143 8 C s
73 -13.620677 3 C px 161 -7.129876 6 C py
Vector 87 Occ=0.000000D+00 E= 2.843566D-01
MO Center= 2.4D+00, 5.5D-02, -8.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.980366 6 C s 225 -16.360226 8 C s
15 14.145944 1 C px 44 12.461145 2 C px
43 -11.506081 2 C s 73 9.805633 3 C px
14 9.580677 1 C s 72 -8.296818 3 C s
196 7.348412 7 Cl s 161 6.916713 6 C py
Vector 88 Occ=0.000000D+00 E= 2.918031D-01
MO Center= 6.0D-01, 1.3D+00, -6.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.774491 1 C s 72 -15.558023 3 C s
16 -14.925382 1 C py 130 -13.104006 5 C s
74 -9.608463 3 C py 45 8.660390 2 C py
302 8.647032 11 H s 43 7.780856 2 C s
312 -6.970305 12 H s 161 -6.382348 6 C py
Vector 89 Occ=0.000000D+00 E= 2.979339D-01
MO Center= 1.2D+00, 7.7D-01, 5.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 43.818025 3 C s 14 -36.220278 1 C s
44 -15.786861 2 C px 45 12.537228 2 C py
131 -11.163283 5 C px 160 9.034833 6 C px
103 -8.325601 4 C py 130 -7.681372 5 C s
15 -7.011666 1 C px 161 6.443271 6 C py
Vector 90 Occ=0.000000D+00 E= 3.044209D-01
MO Center= 2.1D+00, 6.5D-01, -3.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.793469 3 C s 14 -15.650705 1 C s
131 -8.235632 5 C px 225 -7.957915 8 C s
160 7.239499 6 C px 16 5.367319 1 C py
161 4.690736 6 C py 15 -4.465135 1 C px
227 4.329788 8 C py 101 3.868381 4 C s
Vector 91 Occ=0.000000D+00 E= 3.109015D-01
MO Center= 1.9D+00, 1.6D-01, -2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.347603 5 C s 72 -10.926041 3 C s
73 -9.835256 3 C px 225 6.571287 8 C s
196 -6.076096 7 Cl s 159 -5.601222 6 C s
43 4.594184 2 C s 16 4.523182 1 C py
102 4.442872 4 C px 45 -4.171800 2 C py
Vector 92 Occ=0.000000D+00 E= 3.162977D-01
MO Center= 2.9D-01, 2.9D-01, -4.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.974398 1 C s 44 21.378827 2 C px
72 -20.651461 3 C s 225 -20.005091 8 C s
159 16.526697 6 C s 103 14.334926 4 C py
43 -12.477856 2 C s 73 10.643963 3 C px
196 10.264332 7 Cl s 15 9.471949 1 C px
Vector 93 Occ=0.000000D+00 E= 3.221457D-01
MO Center= 6.8D-02, 4.0D-01, -3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 24.103962 8 C s 159 -20.481797 6 C s
44 -18.927567 2 C px 43 18.338350 2 C s
130 -15.115512 5 C s 16 -13.507192 1 C py
72 13.282064 3 C s 160 -12.550492 6 C px
15 -10.829749 1 C px 102 -10.521190 4 C px
Vector 94 Occ=0.000000D+00 E= 3.360697D-01
MO Center= 1.8D+00, 2.8D-01, -2.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 34.765671 5 C s 72 -29.289949 3 C s
102 18.756550 4 C px 73 -16.357612 3 C px
225 15.589180 8 C s 159 -12.024367 6 C s
14 -9.045272 1 C s 45 -8.107424 2 C py
196 -7.993909 7 Cl s 43 7.816769 2 C s
Vector 95 Occ=0.000000D+00 E= 3.432073D-01
MO Center= 4.6D-01, 6.9D-01, 2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.806854 1 C s 72 -15.291121 3 C s
15 11.667959 1 C px 16 -10.686676 1 C py
103 10.453436 4 C py 283 10.393286 10 O s
132 -9.685968 5 C py 225 -9.481446 8 C s
302 8.914957 11 H s 221 -8.669389 8 C s
Vector 96 Occ=0.000000D+00 E= 3.603134D-01
MO Center= 1.2D+00, -2.2D-02, -1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.990848 3 C s 102 -7.369359 4 C px
283 -7.181207 10 O s 73 6.924327 3 C px
159 6.135298 6 C s 43 -5.741787 2 C s
15 5.208663 1 C px 254 4.824542 9 O s
161 4.579251 6 C py 227 4.454790 8 C py
Vector 97 Occ=0.000000D+00 E= 3.793587D-01
MO Center= 5.2D-01, 5.4D-02, -9.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 34.038908 3 C s 14 -16.406762 1 C s
130 -16.092196 5 C s 15 -14.036535 1 C px
44 -11.103234 2 C px 43 9.066955 2 C s
103 -9.062199 4 C py 159 -8.944642 6 C s
73 -7.727613 3 C px 131 -7.168240 5 C px
Vector 98 Occ=0.000000D+00 E= 3.981643D-01
MO Center= -2.5D-01, 8.4D-01, 2.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.213126 1 C s 73 10.627088 3 C px
39 6.497814 2 C s 132 -6.528785 5 C py
283 -6.090034 10 O s 130 -5.757898 5 C s
72 -5.396028 3 C s 159 5.369155 6 C s
74 -4.769418 3 C py 15 4.584477 1 C px
Vector 99 Occ=0.000000D+00 E= 4.077117D-01
MO Center= -6.7D-01, -4.2D-01, 2.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.427375 3 C s 225 -13.647553 8 C s
130 -10.741042 5 C s 159 8.737419 6 C s
73 5.603377 3 C px 39 -4.664695 2 C s
43 -4.681429 2 C s 102 -4.656212 4 C px
221 4.336961 8 C s 254 -3.928744 9 O s
Vector 100 Occ=0.000000D+00 E= 4.113775D-01
MO Center= 3.7D-01, -1.1D-01, -9.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.597310 3 C s 130 -15.536894 5 C s
102 -7.481530 4 C px 225 -7.304438 8 C s
159 4.803734 6 C s 221 -4.496498 8 C s
73 4.227936 3 C px 103 -4.115180 4 C py
254 3.741456 9 O s 68 3.499515 3 C s
Vector 101 Occ=0.000000D+00 E= 4.160537D-01
MO Center= -1.4D+00, -1.4D+00, -1.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.942775 5 C s 16 5.073710 1 C py
126 -4.953361 5 C s 74 4.532871 3 C py
14 -3.460781 1 C s 72 -3.436078 3 C s
45 -3.305247 2 C py 75 2.596684 3 C pz
43 -2.376062 2 C s 254 2.263160 9 O s
Vector 102 Occ=0.000000D+00 E= 4.271262D-01
MO Center= -7.6D-01, 1.3D-01, 1.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.199543 1 C s 72 -13.248894 3 C s
225 12.498357 8 C s 43 9.709106 2 C s
159 -8.725001 6 C s 161 -8.133093 6 C py
16 -6.387380 1 C py 130 -6.081264 5 C s
97 5.731793 4 C s 160 -5.671686 6 C px
Vector 103 Occ=0.000000D+00 E= 4.378340D-01
MO Center= -3.2D-01, -3.3D-01, -5.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.572352 3 C s 103 -5.503251 4 C py
102 -5.155245 4 C px 196 -4.564390 7 Cl s
14 -3.372289 1 C s 159 3.336708 6 C s
10 3.235487 1 C s 70 2.819874 3 C py
74 2.810094 3 C py 98 2.812188 4 C px
Vector 104 Occ=0.000000D+00 E= 4.426519D-01
MO Center= -1.5D+00, -1.4D+00, 3.7D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.711876 3 C s 130 -5.062038 5 C s
14 -4.250139 1 C s 44 -3.006305 2 C px
126 2.937211 5 C s 45 2.554878 2 C py
131 -2.322999 5 C px 10 2.177459 1 C s
103 -2.174272 4 C py 221 -2.049920 8 C s
Vector 105 Occ=0.000000D+00 E= 4.447629D-01
MO Center= -1.4D+00, -9.0D-01, 1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.666457 6 C s 225 -10.839256 8 C s
43 -10.548162 2 C s 73 9.408416 3 C px
15 6.264559 1 C px 161 5.975126 6 C py
45 -5.252474 2 C py 16 5.190964 1 C py
72 4.325074 3 C s 130 4.338795 5 C s
Vector 106 Occ=0.000000D+00 E= 4.534321D-01
MO Center= -9.5D-01, -1.9D-02, 8.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.925104 3 C s 73 -10.879940 3 C px
43 9.414354 2 C s 159 -8.624859 6 C s
14 -7.431929 1 C s 15 -5.655625 1 C px
39 -5.256740 2 C s 45 5.175932 2 C py
283 3.968768 10 O s 225 3.899760 8 C s
Vector 107 Occ=0.000000D+00 E= 4.635601D-01
MO Center= -6.7D-01, -8.2D-01, 1.5D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 24.814548 5 C s 72 -15.801506 3 C s
97 10.709187 4 C s 196 -10.051069 7 Cl s
132 -8.978852 5 C py 14 -8.511486 1 C s
161 7.858608 6 C py 103 7.265643 4 C py
102 7.118919 4 C px 131 -6.262284 5 C px
Vector 108 Occ=0.000000D+00 E= 4.709957D-01
MO Center= -8.9D-01, 2.5D-01, -1.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.228126 3 C s 130 -13.488801 5 C s
14 -8.813646 1 C s 225 -8.535377 8 C s
155 -6.445208 6 C s 159 6.305643 6 C s
102 -6.079438 4 C px 10 5.645333 1 C s
132 5.612468 5 C py 196 5.325811 7 Cl s
Vector 109 Occ=0.000000D+00 E= 4.824442D-01
MO Center= -1.1D+00, -1.9D-01, 1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.887377 5 C s 159 11.324420 6 C s
43 -9.545946 2 C s 225 -8.312538 8 C s
15 8.087431 1 C px 161 7.864850 6 C py
132 7.400587 5 C py 44 6.562663 2 C px
196 6.521830 7 Cl s 10 6.228048 1 C s
Vector 110 Occ=0.000000D+00 E= 4.879683D-01
MO Center= -3.7D-01, -1.0D-01, -4.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 15.346689 5 C s 72 -12.955720 3 C s
102 9.846226 4 C px 225 9.025455 8 C s
73 -8.162054 3 C px 221 6.363261 8 C s
14 -6.172187 1 C s 97 -6.045343 4 C s
159 -5.918937 6 C s 43 4.986760 2 C s
Vector 111 Occ=0.000000D+00 E= 4.939278D-01
MO Center= 1.6D-01, 5.8D-01, 1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.044422 3 C s 225 -16.733048 8 C s
221 -14.586620 8 C s 159 12.107486 6 C s
130 -9.694491 5 C s 43 -8.143862 2 C s
73 6.380598 3 C px 39 6.123972 2 C s
16 5.979860 1 C py 131 -5.623231 5 C px
Vector 112 Occ=0.000000D+00 E= 5.025070D-01
MO Center= -9.0D-01, 1.1D+00, 1.3D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.257789 3 C s 225 -10.519640 8 C s
130 -8.508110 5 C s 131 -6.272893 5 C px
159 4.886935 6 C s 196 -4.617906 7 Cl s
132 -4.537068 5 C py 14 -4.383122 1 C s
283 3.989332 10 O s 221 -3.791813 8 C s
Vector 113 Occ=0.000000D+00 E= 5.216577D-01
MO Center= -4.6D-01, -4.9D-02, 2.6D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.661785 3 C s 130 -16.887995 5 C s
225 -13.369285 8 C s 196 -12.338530 7 Cl s
132 -9.925333 5 C py 131 -9.429619 5 C px
126 8.408533 5 C s 68 -5.192501 3 C s
102 -4.547741 4 C px 159 4.170161 6 C s
Vector 114 Occ=0.000000D+00 E= 5.250485D-01
MO Center= -7.5D-01, -5.3D-01, 1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.047530 3 C s 196 -17.103601 7 Cl s
130 -15.818876 5 C s 132 -13.891351 5 C py
126 10.033533 5 C s 43 7.636518 2 C s
131 -6.858833 5 C px 16 -6.711666 1 C py
161 -5.845484 6 C py 74 -5.104013 3 C py
Vector 115 Occ=0.000000D+00 E= 5.383785D-01
MO Center= 1.8D-01, 1.1D+00, -9.6D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 13.151166 8 C s 72 -11.583598 3 C s
159 -9.989976 6 C s 44 -6.055290 2 C px
43 5.800357 2 C s 341 5.376458 15 H s
161 -4.909953 6 C py 221 4.715577 8 C s
283 -4.376433 10 O s 15 -4.235832 1 C px
Vector 116 Occ=0.000000D+00 E= 5.480580D-01
MO Center= 2.3D-01, 6.6D-01, 2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.088833 3 C s 341 4.448381 15 H s
196 -4.110321 7 Cl s 132 -3.979009 5 C py
155 3.134184 6 C s 97 -2.994388 4 C s
225 -2.910378 8 C s 70 -2.774607 3 C py
10 -2.696445 1 C s 130 -2.557517 5 C s
Vector 117 Occ=0.000000D+00 E= 5.636648D-01
MO Center= 4.9D-01, 4.4D-01, 7.4D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.853987 3 C s 14 -14.484845 1 C s
68 -14.320154 3 C s 225 -9.977934 8 C s
130 -9.318364 5 C s 39 8.500733 2 C s
43 -6.494087 2 C s 159 6.410228 6 C s
132 5.647082 5 C py 196 5.427328 7 Cl s
Vector 118 Occ=0.000000D+00 E= 5.691832D-01
MO Center= 1.2D-01, 3.1D-01, -2.8D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.506874 3 C s 130 -12.440527 5 C s
10 10.782709 1 C s 159 -10.184505 6 C s
15 -9.691731 1 C px 225 9.360717 8 C s
14 -8.171330 1 C s 43 8.179861 2 C s
45 7.922245 2 C py 44 -7.866331 2 C px
Vector 119 Occ=0.000000D+00 E= 5.775742D-01
MO Center= -1.4D-01, 2.7D-01, 7.6D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.396185 2 C s 14 -5.203871 1 C s
196 5.105155 7 Cl s 68 -4.924086 3 C s
72 4.762639 3 C s 221 4.321410 8 C s
132 4.189531 5 C py 97 3.596783 4 C s
254 -3.206728 9 O s 44 -3.137215 2 C px
Vector 120 Occ=0.000000D+00 E= 5.843678D-01
MO Center= -5.9D-01, 1.1D+00, 1.7D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.086616 5 C s 10 10.561194 1 C s
39 -8.656079 2 C s 72 -5.704207 3 C s
196 -5.553849 7 Cl s 68 4.473078 3 C s
155 -4.247196 6 C s 16 3.977998 1 C py
102 3.635573 4 C px 45 -3.469503 2 C py
Vector 121 Occ=0.000000D+00 E= 5.921024D-01
MO Center= 1.2D-01, 1.1D+00, -2.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.679390 1 C s 196 10.513141 7 Cl s
130 -10.342764 5 C s 221 9.527894 8 C s
44 8.103258 2 C px 72 -7.809311 3 C s
161 -7.079424 6 C py 131 6.165787 5 C px
132 5.984942 5 C py 39 5.804670 2 C s
Vector 122 Occ=0.000000D+00 E= 5.995838D-01
MO Center= -8.1D-01, 1.3D+00, -4.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.951456 1 C s 72 -12.593368 3 C s
130 -12.023593 5 C s 10 -10.959988 1 C s
159 -9.573611 6 C s 225 9.558152 8 C s
161 -9.484496 6 C py 43 8.870147 2 C s
16 -8.256362 1 C py 155 5.905703 6 C s
Vector 123 Occ=0.000000D+00 E= 6.080676D-01
MO Center= -8.9D-01, 5.9D-01, -1.8D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.246141 3 C s 130 -13.949169 5 C s
16 -7.142806 1 C py 39 -5.658687 2 C s
225 -5.579200 8 C s 132 -5.420199 5 C py
45 5.269276 2 C py 11 4.394581 1 C px
180 -4.255078 7 Cl s 131 -3.933782 5 C px
Vector 124 Occ=0.000000D+00 E= 6.179751D-01
MO Center= -1.5D-01, 1.7D-01, -2.7D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.497885 3 C s 225 -14.556744 8 C s
159 12.508083 6 C s 155 -10.377416 6 C s
73 8.954568 3 C px 130 -8.760233 5 C s
39 8.223292 2 C s 102 -8.104012 4 C px
43 -6.957342 2 C s 126 6.958525 5 C s
Vector 125 Occ=0.000000D+00 E= 6.272684D-01
MO Center= 1.5D-01, 1.1D+00, -1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 11.445124 1 C px 130 11.044099 5 C s
43 -9.260888 2 C s 159 7.912435 6 C s
45 -7.748225 2 C py 72 -7.757802 3 C s
161 7.642086 6 C py 160 -5.371150 6 C px
73 5.290983 3 C px 311 4.894185 12 H s
Vector 126 Occ=0.000000D+00 E= 6.361337D-01
MO Center= -8.6D-01, -4.5D-01, 8.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 18.934411 7 Cl s 132 12.933255 5 C py
43 -12.009988 2 C s 180 -8.444217 7 Cl s
159 7.912003 6 C s 16 7.346806 1 C py
161 7.000279 6 C py 15 6.960434 1 C px
221 6.941719 8 C s 130 6.266813 5 C s
Vector 127 Occ=0.000000D+00 E= 6.396198D-01
MO Center= -5.6D-01, -7.8D-02, 3.0D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -24.646996 5 C s 14 24.095793 1 C s
225 -19.438197 8 C s 126 13.291416 5 C s
159 12.700540 6 C s 73 11.894320 3 C px
10 -10.054858 1 C s 74 -9.776871 3 C py
44 9.409249 2 C px 15 7.275987 1 C px
Vector 128 Occ=0.000000D+00 E= 6.440942D-01
MO Center= -6.8D-01, 5.3D-01, 1.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.066814 3 C s 196 -7.601942 7 Cl s
225 -5.370925 8 C s 130 -5.125878 5 C s
132 -4.795547 5 C py 102 -4.035295 4 C px
159 3.766052 6 C s 73 3.490583 3 C px
131 -3.169731 5 C px 180 3.130852 7 Cl s
Vector 129 Occ=0.000000D+00 E= 6.497916D-01
MO Center= -1.0D+00, 4.1D-01, -3.2D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 39.883570 3 C s 14 -17.660452 1 C s
130 -16.473727 5 C s 160 13.372519 6 C px
225 -10.838824 8 C s 131 -10.096954 5 C px
45 8.967251 2 C py 103 -7.357841 4 C py
155 -6.697506 6 C s 15 -6.456193 1 C px
Vector 130 Occ=0.000000D+00 E= 6.630700D-01
MO Center= 2.0D-02, 6.1D-01, -1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 16.361115 8 C s 14 -14.120793 1 C s
159 -14.051507 6 C s 73 -13.308723 3 C px
130 10.717246 5 C s 15 -9.575134 1 C px
221 -7.972239 8 C s 44 -7.546129 2 C px
74 7.500520 3 C py 132 7.107570 5 C py
Vector 131 Occ=0.000000D+00 E= 6.662875D-01
MO Center= -7.5D-01, -4.6D-01, -2.3D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 29.880985 1 C s 72 -29.407729 3 C s
103 13.766060 4 C py 155 11.984243 6 C s
160 -11.649105 6 C px 132 -11.370935 5 C py
161 -10.843670 6 C py 225 10.777488 8 C s
43 10.696016 2 C s 131 9.323199 5 C px
Vector 132 Occ=0.000000D+00 E= 6.771477D-01
MO Center= -1.5D-01, 5.2D-01, 4.8D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.898149 5 C s 225 10.872579 8 C s
159 -8.542722 6 C s 73 -8.470797 3 C px
45 -7.455082 2 C py 72 -7.296318 3 C s
155 7.217124 6 C s 196 -6.816568 7 Cl s
15 -6.622435 1 C px 74 6.256639 3 C py
Vector 133 Occ=0.000000D+00 E= 6.840868D-01
MO Center= 1.4D-01, 2.5D-01, 3.9D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 10.819077 7 Cl s 221 -10.354759 8 C s
130 -8.232645 5 C s 97 -7.563403 4 C s
10 6.991735 1 C s 45 6.405412 2 C py
103 5.303456 4 C py 131 4.743117 5 C px
132 4.734918 5 C py 102 -4.610125 4 C px
Vector 134 Occ=0.000000D+00 E= 6.987451D-01
MO Center= 2.6D-01, 1.7D-01, -1.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.417757 1 C s 225 -9.027366 8 C s
130 -8.201734 5 C s 44 7.720528 2 C px
159 6.350097 6 C s 221 -6.045301 8 C s
254 5.727130 9 O s 73 4.297941 3 C px
15 4.001318 1 C px 126 -3.933014 5 C s
Vector 135 Occ=0.000000D+00 E= 7.227732D-01
MO Center= -4.0D-01, 3.1D-01, -6.2D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -9.102693 4 C s 14 8.452468 1 C s
196 7.423539 7 Cl s 72 -7.336070 3 C s
225 -7.313247 8 C s 44 7.099697 2 C px
221 -7.018472 8 C s 68 6.266026 3 C s
159 5.747483 6 C s 15 5.436550 1 C px
Vector 136 Occ=0.000000D+00 E= 7.259976D-01
MO Center= 1.0D+00, 6.9D-01, -6.0D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.256304 3 C s 39 9.618623 2 C s
69 9.279560 3 C px 222 8.342683 8 C px
14 -7.777152 1 C s 130 -5.931742 5 C s
155 5.054808 6 C s 15 -4.954446 1 C px
41 -4.715663 2 C py 44 -4.613089 2 C px
Vector 137 Occ=0.000000D+00 E= 7.353448D-01
MO Center= -2.7D-01, 2.1D-01, 9.3D-05, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.274825 1 C s 126 6.622497 5 C s
97 -6.292923 4 C s 130 -5.895557 5 C s
68 5.418502 3 C s 155 -4.805393 6 C s
16 -4.750974 1 C py 74 -4.625625 3 C py
39 -4.037385 2 C s 225 -4.036942 8 C s
Vector 138 Occ=0.000000D+00 E= 7.456994D-01
MO Center= -4.8D-01, 6.1D-01, 4.8D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.739570 5 C s 97 -11.248215 4 C s
16 -8.946069 1 C py 225 8.831064 8 C s
43 8.085308 2 C s 68 7.779094 3 C s
159 -7.519318 6 C s 155 -7.025631 6 C s
10 6.224833 1 C s 39 -6.057041 2 C s
Vector 139 Occ=0.000000D+00 E= 7.604427D-01
MO Center= -6.8D-01, 6.1D-02, -7.5D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.287487 5 C s 10 7.242912 1 C s
39 -5.910213 2 C s 155 -5.878721 6 C s
68 5.081451 3 C s 14 -4.947638 1 C s
43 4.299922 2 C s 97 -4.068166 4 C s
73 -3.954542 3 C px 225 3.685394 8 C s
Vector 140 Occ=0.000000D+00 E= 7.875598D-01
MO Center= -3.4D-01, 4.1D-01, 1.2D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -11.791373 5 C s 14 11.515567 1 C s
70 -10.684746 3 C py 157 7.862019 6 C py
39 7.598177 2 C s 97 -6.891942 4 C s
99 -6.745977 4 C py 161 -6.550380 6 C py
127 -6.118658 5 C px 126 5.833103 5 C s
Vector 141 Occ=0.000000D+00 E= 7.958815D-01
MO Center= 3.4D-01, 7.3D-01, 4.4D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.120803 2 C s 159 9.018305 6 C s
225 -8.970621 8 C s 43 -7.311378 2 C s
72 -7.286448 3 C s 44 6.994529 2 C px
14 6.353821 1 C s 15 6.327644 1 C px
73 6.010232 3 C px 221 5.784496 8 C s
Vector 142 Occ=0.000000D+00 E= 8.155397D-01
MO Center= 3.6D-01, 6.9D-01, 1.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.646970 3 C s 39 6.477328 2 C s
97 -5.869403 4 C s 10 -5.663267 1 C s
221 -4.944694 8 C s 223 3.788374 8 C py
69 3.563281 3 C px 70 -3.333804 3 C py
250 3.161175 9 O s 156 2.880571 6 C px
Vector 143 Occ=0.000000D+00 E= 8.525114D-01
MO Center= 3.2D-02, 5.3D-01, 2.7D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.372985 3 C s 70 7.176410 3 C py
39 -6.947322 2 C s 98 5.681084 4 C px
127 4.830157 5 C px 40 -4.674832 2 C px
41 4.050969 2 C py 97 -3.958358 4 C s
72 3.569058 3 C s 126 3.404438 5 C s
Vector 144 Occ=0.000000D+00 E= 8.659521D-01
MO Center= 2.1D-01, 5.6D-01, 1.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 8.870777 3 C py 68 -7.254983 3 C s
40 -6.592141 2 C px 98 6.099480 4 C px
72 -5.768633 3 C s 221 5.310700 8 C s
97 4.532268 4 C s 127 4.256377 5 C px
99 4.065390 4 C py 196 4.043214 7 Cl s
Vector 145 Occ=0.000000D+00 E= 8.753486D-01
MO Center= 6.7D-01, 6.9D-01, -1.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.803735 8 C py 283 -6.389348 10 O s
70 -4.701725 3 C py 126 4.670523 5 C s
254 4.601528 9 O s 73 4.496487 3 C px
159 4.407688 6 C s 224 4.071486 8 C pz
155 -3.942113 6 C s 14 3.911945 1 C s
Vector 146 Occ=0.000000D+00 E= 8.783054D-01
MO Center= 2.4D-01, 3.5D-01, -3.1D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.165141 3 C s 97 -9.880658 4 C s
225 -8.469807 8 C s 159 6.918682 6 C s
69 -6.094926 3 C px 44 4.874206 2 C px
99 -3.659272 4 C py 72 3.171270 3 C s
16 3.101602 1 C py 127 2.720249 5 C px
Vector 147 Occ=0.000000D+00 E= 9.081794D-01
MO Center= -1.0D+00, -8.9D-01, 6.7D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 8.669499 5 C px 97 -7.596901 4 C s
180 7.286132 7 Cl s 155 5.011940 6 C s
98 3.351645 4 C px 99 3.241293 4 C py
39 -2.917086 2 C s 179 -2.593503 7 Cl s
41 2.470868 2 C py 72 2.303560 3 C s
Vector 148 Occ=0.000000D+00 E= 9.193858D-01
MO Center= -7.6D-01, -3.7D-01, 1.5D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.891512 6 C s 225 7.471861 8 C s
97 -7.345937 4 C s 180 -6.937196 7 Cl s
159 -6.242145 6 C s 39 5.768392 2 C s
128 -5.474309 5 C py 72 -4.730564 3 C s
127 4.268506 5 C px 14 -3.891184 1 C s
Vector 149 Occ=0.000000D+00 E= 9.467714D-01
MO Center= 3.4D-01, 3.7D-01, 7.2D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.135869 4 C s 70 6.771899 3 C py
126 -3.946413 5 C s 10 -3.643026 1 C s
156 3.465015 6 C px 39 -3.217106 2 C s
127 -3.106735 5 C px 180 3.106219 7 Cl s
12 2.909198 1 C py 68 -2.673199 3 C s
Vector 150 Occ=0.000000D+00 E= 9.562580D-01
MO Center= 5.4D-02, 5.7D-01, -1.6D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 6.879702 8 C s 10 5.709630 1 C s
72 -5.153835 3 C s 283 -5.005457 10 O s
155 -4.306802 6 C s 14 4.067249 1 C s
126 3.620175 5 C s 39 -2.997650 2 C s
73 2.797614 3 C px 69 -2.646442 3 C px
Vector 151 Occ=0.000000D+00 E= 9.847812D-01
MO Center= -2.8D-01, 7.5D-01, -2.7D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.574164 4 C s 39 -6.735265 2 C s
130 -5.433660 5 C s 283 5.332530 10 O s
70 4.670886 3 C py 127 -4.482320 5 C px
155 -4.378128 6 C s 10 4.223432 1 C s
221 -3.980275 8 C s 12 -3.878575 1 C py
Vector 152 Occ=0.000000D+00 E= 9.887537D-01
MO Center= 1.4D-01, 2.8D-01, 5.6D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 6.592975 5 C py 130 6.561640 5 C s
180 6.304142 7 Cl s 72 -5.240749 3 C s
97 -5.026824 4 C s 39 4.856788 2 C s
99 -4.298552 4 C py 250 3.919764 9 O s
127 3.786472 5 C px 222 -3.636357 8 C px
Vector 153 Occ=0.000000D+00 E= 1.007021D+00
MO Center= 4.2D-01, 6.9D-01, 7.0D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.528178 1 C s 39 -9.199417 2 C s
155 -9.174610 6 C s 97 5.639473 4 C s
68 4.840619 3 C s 12 -4.693569 1 C py
127 -4.308068 5 C px 41 3.843892 2 C py
130 -3.692443 5 C s 14 3.629355 1 C s
Vector 154 Occ=0.000000D+00 E= 1.016838D+00
MO Center= 1.1D+00, 1.0D+00, 1.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.494884 5 C s 127 3.441172 5 C px
126 3.238464 5 C s 180 2.917826 7 Cl s
128 2.842267 5 C py 283 -2.659296 10 O s
97 -2.564039 4 C s 159 2.480046 6 C s
254 -2.446327 9 O s 14 -2.234103 1 C s
Vector 155 Occ=0.000000D+00 E= 1.033943D+00
MO Center= -4.8D-01, 7.0D-01, -9.8D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.887592 1 C s 196 -4.077541 7 Cl s
14 3.894333 1 C s 126 3.813312 5 C s
68 3.790771 3 C s 132 -3.762644 5 C py
12 -2.722182 1 C py 97 2.654493 4 C s
127 -2.453614 5 C px 157 2.363785 6 C py
Vector 156 Occ=0.000000D+00 E= 1.044090D+00
MO Center= 7.5D-02, 5.3D-01, 8.7D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.391205 6 C s 221 4.552606 8 C s
39 3.941294 2 C s 69 -3.723086 3 C px
68 -3.595061 3 C s 130 3.511737 5 C s
10 -2.971373 1 C s 70 -2.891118 3 C py
156 2.818661 6 C px 97 -2.739326 4 C s
Vector 157 Occ=0.000000D+00 E= 1.050796D+00
MO Center= 3.1D-01, 3.8D-01, -1.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 11.219102 8 C s 69 -10.181214 3 C px
97 -7.602060 4 C s 98 3.881705 4 C px
222 -3.532958 8 C px 155 3.407067 6 C s
159 -3.405459 6 C s 39 -3.149280 2 C s
41 2.761848 2 C py 43 2.486771 2 C s
Vector 158 Occ=0.000000D+00 E= 1.073668D+00
MO Center= 7.7D-01, 1.1D+00, 1.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.088730 3 C s 155 7.261974 6 C s
97 6.831618 4 C s 279 -6.514242 10 O s
225 -6.305457 8 C s 283 4.796654 10 O s
250 -4.657598 9 O s 68 -4.612905 3 C s
99 4.495352 4 C py 70 3.943324 3 C py
Vector 159 Occ=0.000000D+00 E= 1.078669D+00
MO Center= 6.9D-01, 8.5D-01, -4.5D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.333134 2 C s 10 -7.843638 1 C s
14 -7.176135 1 C s 225 7.198168 8 C s
68 -7.101133 3 C s 159 -7.057043 6 C s
44 -6.734004 2 C px 72 6.736944 3 C s
41 -6.086334 2 C py 73 -5.979098 3 C px
Vector 160 Occ=0.000000D+00 E= 1.085456D+00
MO Center= 8.9D-01, 5.1D-01, 1.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.969877 6 C s 39 9.797879 2 C s
10 -8.953914 1 C s 72 8.585819 3 C s
126 -5.595610 5 C s 130 -5.469670 5 C s
156 5.471610 6 C px 279 4.651890 10 O s
128 -4.196839 5 C py 44 -3.846538 2 C px
Vector 161 Occ=0.000000D+00 E= 1.099982D+00
MO Center= 1.3D+00, 1.1D+00, 1.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.667331 3 C s 39 -9.559226 2 C s
68 8.244308 3 C s 130 -6.839886 5 C s
97 6.582232 4 C s 70 6.071138 3 C py
41 5.311937 2 C py 14 -4.810800 1 C s
102 -4.660209 4 C px 126 -4.155599 5 C s
Vector 162 Occ=0.000000D+00 E= 1.117007D+00
MO Center= 1.2D+00, 3.3D-01, -2.4D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.646888 3 C s 155 15.623270 6 C s
39 14.389343 2 C s 130 -12.017800 5 C s
225 -11.223988 8 C s 10 -10.673487 1 C s
68 -9.265371 3 C s 126 -8.213384 5 C s
159 7.594573 6 C s 156 6.099116 6 C px
Vector 163 Occ=0.000000D+00 E= 1.130215D+00
MO Center= 2.1D+00, 8.7D-01, -1.9D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.292484 4 C s 72 -8.267980 3 C s
68 -7.703977 3 C s 10 -7.556838 1 C s
155 5.653925 6 C s 225 5.094899 8 C s
126 -4.812682 5 C s 279 4.723927 10 O s
283 -4.361535 10 O s 130 4.041595 5 C s
Vector 164 Occ=0.000000D+00 E= 1.137367D+00
MO Center= 8.2D-01, 7.4D-01, -3.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.058752 3 C s 39 5.923797 2 C s
10 -5.092746 1 C s 155 5.015287 6 C s
225 -4.919620 8 C s 130 -4.442303 5 C s
159 4.102583 6 C s 40 -3.967624 2 C px
254 -3.449705 9 O s 97 -3.287408 4 C s
Vector 165 Occ=0.000000D+00 E= 1.154479D+00
MO Center= -4.0D-01, 3.5D-01, 3.9D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 38.040109 4 C s 10 -34.033256 1 C s
126 -27.215420 5 C s 39 26.315121 2 C s
155 24.897899 6 C s 68 -24.033635 3 C s
69 13.665274 3 C px 156 12.673461 6 C px
99 12.200984 4 C py 12 12.038769 1 C py
Vector 166 Occ=0.000000D+00 E= 1.162718D+00
MO Center= -6.6D-02, 3.3D-01, -1.0D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 22.331853 6 C s 39 21.662696 2 C s
97 21.498273 4 C s 68 -19.476869 3 C s
69 18.109598 3 C px 126 -17.643674 5 C s
10 -14.279535 1 C s 221 -12.921512 8 C s
99 11.736695 4 C py 41 -9.999696 2 C py
Vector 167 Occ=0.000000D+00 E= 1.170001D+00
MO Center= 1.1D+00, 4.8D-01, 9.8D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 18.801117 2 C s 126 -15.317730 5 C s
68 -10.150911 3 C s 10 -8.433763 1 C s
155 7.993732 6 C s 97 7.619696 4 C s
98 -7.600253 4 C px 41 -7.022458 2 C py
130 7.026594 5 C s 72 -6.939380 3 C s
Vector 168 Occ=0.000000D+00 E= 1.181884D+00
MO Center= 7.5D-01, 3.1D-01, -1.2D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 18.092133 5 C s 68 12.173771 3 C s
97 -8.269257 4 C s 155 -8.196126 6 C s
221 -7.863828 8 C s 39 -7.499943 2 C s
98 5.728661 4 C px 156 -4.894421 6 C px
222 4.810763 8 C px 127 4.645023 5 C px
Vector 169 Occ=0.000000D+00 E= 1.192633D+00
MO Center= 3.3D-01, 5.0D-02, -1.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.285686 3 C s 126 15.695920 5 C s
39 -15.340274 2 C s 68 14.375869 3 C s
10 12.179382 1 C s 97 -11.312536 4 C s
130 -9.147491 5 C s 155 -8.912828 6 C s
221 -7.375842 8 C s 41 6.999447 2 C py
Vector 170 Occ=0.000000D+00 E= 1.198931D+00
MO Center= 9.4D-01, 8.1D-01, -5.2D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 19.167403 3 C s 10 17.445687 1 C s
155 -17.366482 6 C s 221 -9.184069 8 C s
126 7.922267 5 C s 156 -7.453567 6 C px
222 7.126379 8 C px 43 -6.433492 2 C s
73 6.207212 3 C px 159 6.005187 6 C s
Vector 171 Occ=0.000000D+00 E= 1.226791D+00
MO Center= 7.1D-01, 8.6D-01, -1.5D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.262997 3 C s 225 -9.804177 8 C s
14 -8.071737 1 C s 250 -6.934421 9 O s
159 6.278501 6 C s 10 5.288861 1 C s
131 -5.113027 5 C px 161 5.004637 6 C py
43 -4.369704 2 C s 126 -4.185773 5 C s
Vector 172 Occ=0.000000D+00 E= 1.236137D+00
MO Center= 1.0D+00, 4.6D-01, -3.4D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.226007 3 C s 130 -9.661964 5 C s
221 -9.322789 8 C s 155 6.091371 6 C s
11 5.224241 1 C px 131 -5.087811 5 C px
68 -4.404252 3 C s 225 -4.104473 8 C s
39 -4.076177 2 C s 126 4.091001 5 C s
Vector 173 Occ=0.000000D+00 E= 1.250899D+00
MO Center= 2.8D-01, 3.9D-01, -1.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.271353 6 C s 72 -7.938925 3 C s
126 -6.739802 5 C s 14 6.290738 1 C s
98 -4.489363 4 C px 156 4.053072 6 C px
221 4.039925 8 C s 10 -3.637359 1 C s
39 -3.396358 2 C s 44 3.403189 2 C px
Vector 174 Occ=0.000000D+00 E= 1.280543D+00
MO Center= 8.4D-02, 1.1D+00, -9.2D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.767261 6 C s 225 -11.145343 8 C s
68 10.191534 3 C s 11 -10.077896 1 C px
43 -10.100295 2 C s 40 -9.333917 2 C px
15 8.813585 1 C px 39 8.614142 2 C s
130 8.616173 5 C s 44 7.467174 2 C px
Vector 175 Occ=0.000000D+00 E= 1.287024D+00
MO Center= -1.2D+00, 8.4D-01, 6.8D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.959723 5 C s 130 -9.471228 5 C s
72 9.274482 3 C s 225 -7.500639 8 C s
10 -6.663468 1 C s 221 -6.031465 8 C s
39 5.904984 2 C s 14 5.196782 1 C s
159 4.713270 6 C s 155 -4.446592 6 C s
Vector 176 Occ=0.000000D+00 E= 1.301784D+00
MO Center= 6.4D-02, 5.3D-01, -1.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 9.841113 8 C s 39 -8.103330 2 C s
97 -6.798582 4 C s 69 -5.996816 3 C px
43 5.842834 2 C s 250 -5.853923 9 O s
159 -5.737210 6 C s 157 5.403558 6 C py
11 5.307048 1 C px 40 5.056638 2 C px
Vector 177 Occ=0.000000D+00 E= 1.303418D+00
MO Center= 2.1D-01, 8.1D-01, -3.4D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.291449 3 C s 68 -18.077404 3 C s
14 -11.526815 1 C s 10 9.323700 1 C s
130 -7.248117 5 C s 97 6.115267 4 C s
155 -6.108919 6 C s 102 -5.478203 4 C px
225 -4.955335 8 C s 44 -3.682280 2 C px
Vector 178 Occ=0.000000D+00 E= 1.317153D+00
MO Center= -5.7D-01, 1.3D+00, -1.7D-04, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 16.190436 1 C s 14 -8.634460 1 C s
97 -7.141043 4 C s 72 6.058103 3 C s
40 5.969383 2 C px 157 -5.203755 6 C py
221 -4.372752 8 C s 70 -4.278966 3 C py
45 4.150122 2 C py 12 -3.661847 1 C py
Vector 179 Occ=0.000000D+00 E= 1.329913D+00
MO Center= -8.3D-03, 7.8D-01, 8.3D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.457350 3 C s 221 -6.499183 8 C s
126 4.813874 5 C s 10 -4.217435 1 C s
157 4.226401 6 C py 14 4.048520 1 C s
127 -3.659273 5 C px 130 -3.330559 5 C s
128 3.165711 5 C py 99 -2.828098 4 C py
Vector 180 Occ=0.000000D+00 E= 1.338881D+00
MO Center= -8.6D-02, 3.9D-01, 1.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.595238 5 C s 97 -6.745277 4 C s
72 5.881007 3 C s 69 -5.183007 3 C px
225 -5.119469 8 C s 155 -4.977935 6 C s
130 -4.258659 5 C s 98 3.408443 4 C px
68 -2.755793 3 C s 283 2.606014 10 O s
Vector 181 Occ=0.000000D+00 E= 1.340343D+00
MO Center= -9.4D-01, 1.4D-01, 4.7D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -10.311305 5 C s 97 9.382213 4 C s
68 6.644701 3 C s 132 -5.965302 5 C py
196 -5.619919 7 Cl s 39 -5.509329 2 C s
127 -4.598646 5 C px 98 -4.485000 4 C px
128 -3.525665 5 C py 155 3.528253 6 C s
Vector 182 Occ=0.000000D+00 E= 1.351132D+00
MO Center= -5.9D-01, 7.8D-02, 2.9D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 15.757157 5 C s 72 10.068646 3 C s
68 -8.327543 3 C s 225 -7.915348 8 C s
132 -6.565642 5 C py 39 6.358321 2 C s
130 -6.314657 5 C s 196 -6.277520 7 Cl s
73 4.780809 3 C px 98 4.036582 4 C px
Vector 183 Occ=0.000000D+00 E= 1.371499D+00
MO Center= -2.0D-01, 1.4D-01, 4.2D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 13.706440 4 C s 68 -8.669122 3 C s
127 -6.973155 5 C px 126 -6.608684 5 C s
14 5.617391 1 C s 225 -5.203981 8 C s
98 -5.017355 4 C px 159 4.639842 6 C s
155 -4.255658 6 C s 10 3.878798 1 C s
Vector 184 Occ=0.000000D+00 E= 1.378930D+00
MO Center= -1.7D-02, 6.0D-01, -7.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.352018 3 C s 39 -10.354077 2 C s
155 -7.967752 6 C s 221 -7.950891 8 C s
14 -5.921576 1 C s 225 5.373892 8 C s
250 4.627868 9 O s 69 -4.457381 3 C px
159 -4.115954 6 C s 16 -4.077534 1 C py
Vector 185 Occ=0.000000D+00 E= 1.392534D+00
MO Center= -7.6D-01, 1.0D+00, -5.3D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.553176 4 C s 39 -13.650428 2 C s
155 -12.247852 6 C s 10 9.508470 1 C s
127 -5.491231 5 C px 11 5.333615 1 C px
15 4.818327 1 C px 250 -4.597353 9 O s
68 -4.526443 3 C s 156 -4.467166 6 C px
Vector 186 Occ=0.000000D+00 E= 1.413717D+00
MO Center= 1.1D+00, 1.3D+00, 2.5D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.329830 1 C s 130 -9.902031 5 C s
68 6.840239 3 C s 155 -6.821388 6 C s
126 5.810250 5 C s 40 5.776782 2 C px
11 5.709514 1 C px 14 5.333113 1 C s
39 -5.288844 2 C s 102 -4.757615 4 C px
Vector 187 Occ=0.000000D+00 E= 1.424986D+00
MO Center= -3.8D-01, 1.1D+00, -1.2D-04, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 19.973989 6 C s 72 -13.033780 3 C s
126 -11.827229 5 C s 130 10.334084 5 C s
225 9.550929 8 C s 10 -9.175223 1 C s
159 -6.885431 6 C s 12 6.717137 1 C py
70 -6.590382 3 C py 68 -6.371400 3 C s
Vector 188 Occ=0.000000D+00 E= 1.433909D+00
MO Center= -2.9D-01, 5.3D-01, -1.1D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 19.426097 2 C s 97 19.144950 4 C s
68 -18.839992 3 C s 126 -18.040380 5 C s
10 -16.765836 1 C s 72 11.198835 3 C s
155 9.071108 6 C s 130 -6.386678 5 C s
69 5.773660 3 C px 99 5.284555 4 C py
Vector 189 Occ=0.000000D+00 E= 1.450069D+00
MO Center= 4.0D-01, 3.1D-01, -3.3D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 18.988213 3 C py 97 12.600978 4 C s
39 -12.171899 2 C s 126 -11.086860 5 C s
99 10.539022 4 C py 40 -9.832373 2 C px
157 -9.240239 6 C py 155 9.185574 6 C s
98 8.451740 4 C px 127 7.690596 5 C px
Vector 190 Occ=0.000000D+00 E= 1.470341D+00
MO Center= 4.8D-01, 4.7D-01, -3.3D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.870998 3 C s 225 -9.905566 8 C s
155 -9.226643 6 C s 68 -7.942691 3 C s
130 -7.546242 5 C s 159 6.259309 6 C s
39 5.002328 2 C s 160 4.531141 6 C px
43 -4.500021 2 C s 73 3.973710 3 C px
Vector 191 Occ=0.000000D+00 E= 1.505821D+00
MO Center= 1.4D-01, 2.8D-01, 1.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -21.263432 4 C s 68 20.341241 3 C s
126 18.162843 5 C s 39 -17.509589 2 C s
155 -16.303286 6 C s 10 15.771458 1 C s
14 6.211964 1 C s 222 3.927814 8 C px
156 -3.905402 6 C px 132 -3.882026 5 C py
Vector 192 Occ=0.000000D+00 E= 1.514183D+00
MO Center= -5.8D-01, 6.3D-01, -1.4D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.897542 3 C s 155 -7.854529 6 C s
10 7.248238 1 C s 14 -6.427632 1 C s
39 -5.792002 2 C s 98 4.270720 4 C px
70 4.201973 3 C py 16 3.473276 1 C py
225 -3.406261 8 C s 127 3.326622 5 C px
Vector 193 Occ=0.000000D+00 E= 1.526378D+00
MO Center= -8.9D-01, 1.1D+00, 5.6D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.083409 1 C s 97 -11.554587 4 C s
130 -11.002755 5 C s 72 -10.868905 3 C s
10 -10.395846 1 C s 16 -8.163583 1 C py
74 -7.226191 3 C py 103 6.861591 4 C py
132 -6.046930 5 C py 15 5.869859 1 C px
Vector 194 Occ=0.000000D+00 E= 1.568206D+00
MO Center= 1.4D+00, 2.9D-01, -2.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.574483 3 C s 39 -13.689476 2 C s
10 10.094748 1 C s 97 -9.566983 4 C s
126 9.184795 5 C s 221 -8.367127 8 C s
14 -7.049642 1 C s 155 -6.572082 6 C s
99 -5.053132 4 C py 69 -4.812262 3 C px
Vector 195 Occ=0.000000D+00 E= 1.597506D+00
MO Center= 1.3D+00, 1.1D+00, 1.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 7.345772 8 C s 283 -4.952339 10 O s
130 4.259009 5 C s 225 3.895293 8 C s
69 3.860978 3 C px 68 -3.836063 3 C s
72 -3.490045 3 C s 235 -3.479933 8 C dxx
41 -3.308146 2 C py 217 -3.182298 8 C s
Vector 196 Occ=0.000000D+00 E= 1.653186D+00
MO Center= 5.0D-01, 7.0D-01, -5.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.778482 3 C s 68 -5.163393 3 C s
97 4.829826 4 C s 10 -4.714131 1 C s
39 4.702525 2 C s 225 -4.692180 8 C s
130 -4.042605 5 C s 159 3.488520 6 C s
99 3.069760 4 C py 160 2.912951 6 C px
Vector 197 Occ=0.000000D+00 E= 1.658204D+00
MO Center= -3.9D-02, 7.5D-01, -1.6D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.328763 3 C s 130 -10.867646 5 C s
45 5.107605 2 C py 160 5.058946 6 C px
225 -4.977980 8 C s 68 4.390250 3 C s
39 -3.598311 2 C s 41 3.558553 2 C py
131 -3.433040 5 C px 14 -3.344483 1 C s
Vector 198 Occ=0.000000D+00 E= 1.670772D+00
MO Center= 6.7D-01, 4.9D-01, -8.0D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.803382 5 C s 39 -5.269912 2 C s
70 5.230003 3 C py 98 4.829784 4 C px
14 -4.197778 1 C s 127 3.597756 5 C px
157 -3.515628 6 C py 40 -3.302467 2 C px
12 -3.239371 1 C py 69 -3.245190 3 C px
Vector 199 Occ=0.000000D+00 E= 1.695454D+00
MO Center= -2.5D-02, 2.6D-01, -1.4D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.056097 3 C s 14 -7.901056 1 C s
155 -6.350648 6 C s 68 5.417144 3 C s
99 -4.750568 4 C py 103 -4.370267 4 C py
131 -3.712264 5 C px 225 -3.689034 8 C s
321 -3.625796 13 H s 70 -3.534777 3 C py
Vector 200 Occ=0.000000D+00 E= 1.748876D+00
MO Center= 1.6D+00, 1.0D+00, 1.9D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.249676 3 C s 39 -5.563436 2 C s
97 -4.064706 4 C s 10 4.014340 1 C s
155 -3.788015 6 C s 72 -3.062585 3 C s
126 3.024326 5 C s 83 -2.600367 3 C dxy
69 -2.328181 3 C px 54 2.178558 2 C dxy
Vector 201 Occ=0.000000D+00 E= 1.792855D+00
MO Center= -1.7D+00, -1.8D+00, 1.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 14.855577 7 Cl s 196 -14.767328 7 Cl s
97 8.721704 4 C s 155 8.155790 6 C s
132 -7.449944 5 C py 126 -7.387888 5 C s
43 6.431505 2 C s 225 5.008692 8 C s
209 -4.963164 7 Cl dyy 10 -4.762758 1 C s
Vector 202 Occ=0.000000D+00 E= 1.816867D+00
MO Center= -3.8D-01, -1.5D-01, 1.7D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.094610 3 C s 170 -3.337728 6 C dxy
14 -3.031444 1 C s 141 2.824308 5 C dxy
112 2.617640 4 C dxy 68 -2.464378 3 C s
97 2.401236 4 C s 11 2.209796 1 C px
40 2.217741 2 C px 127 -2.189536 5 C px
Vector 203 Occ=0.000000D+00 E= 1.854150D+00
MO Center= 2.3D+00, 3.0D-01, -3.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 2.961862 8 C s 235 -2.932376 8 C dxx
250 2.662986 9 O s 14 -2.625674 1 C s
127 -2.611994 5 C px 98 -2.309715 4 C px
217 -2.254633 8 C s 159 -2.138005 6 C s
238 -2.022717 8 C dyy 155 -1.933799 6 C s
Vector 204 Occ=0.000000D+00 E= 1.916734D+00
MO Center= -3.8D-01, 4.5D-01, 1.9D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.567533 3 C py 155 -4.765448 6 C s
10 4.558250 1 C s 97 4.357225 4 C s
12 -3.727486 1 C py 157 -3.491288 6 C py
39 -3.165426 2 C s 83 2.962652 3 C dxy
99 2.797076 4 C py 14 -2.769515 1 C s
Vector 205 Occ=0.000000D+00 E= 1.959394D+00
MO Center= -1.5D-01, 6.3D-01, 3.9D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.910695 2 C s 10 -5.049873 1 C s
320 -3.998583 13 H s 114 3.681895 4 C dyy
27 -3.591822 1 C dyy 112 -3.429682 4 C dxy
169 3.393376 6 C dxx 130 -3.155691 5 C s
330 -3.119131 14 H s 69 3.080812 3 C px
Vector 206 Occ=0.000000D+00 E= 1.970599D+00
MO Center= -8.8D-01, 7.5D-01, -2.0D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.405865 1 C s 39 -5.178790 2 C s
25 4.813818 1 C dxy 54 4.595274 2 C dxy
196 4.079616 7 Cl s 170 3.662480 6 C dxy
155 -3.558229 6 C s 14 3.489956 1 C s
180 -3.435095 7 Cl s 40 3.012582 2 C px
Vector 207 Occ=0.000000D+00 E= 1.982787D+00
MO Center= -4.3D-01, 1.7D-01, -7.7D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 6.770981 7 Cl s 180 -5.915506 7 Cl s
97 4.858421 4 C s 126 -4.875011 5 C s
10 -4.666490 1 C s 155 4.185678 6 C s
43 -3.966111 2 C s 320 -3.916717 13 H s
132 3.859248 5 C py 169 3.748373 6 C dxx
Vector 208 Occ=0.000000D+00 E= 2.008484D+00
MO Center= 2.4D-01, 7.5D-02, -3.6D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.310021 3 C s 320 4.668798 13 H s
169 -4.503388 6 C dxx 111 -4.291328 4 C dxx
112 4.304357 4 C dxy 141 4.212711 5 C dxy
330 4.162893 14 H s 72 3.923520 3 C s
93 -3.617605 4 C s 85 3.375115 3 C dyy
Vector 209 Occ=0.000000D+00 E= 2.039655D+00
MO Center= 1.8D+00, 5.3D-01, -3.9D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.182925 5 C s 180 2.980958 7 Cl s
225 2.973801 8 C s 97 -2.877592 4 C s
159 -2.841489 6 C s 196 -2.800636 7 Cl s
43 2.561618 2 C s 68 2.530747 3 C s
155 -2.274757 6 C s 237 -2.015488 8 C dxz
Vector 210 Occ=0.000000D+00 E= 2.099565D+00
MO Center= -4.9D-01, 1.9D-01, 7.0D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.649040 5 C s 155 -7.775987 6 C s
10 7.585999 1 C s 97 -6.448429 4 C s
141 -6.139563 5 C dxy 39 -6.071925 2 C s
156 -5.273124 6 C px 330 -5.186943 14 H s
35 -5.067944 2 C s 85 4.829587 3 C dyy
Vector 211 Occ=0.000000D+00 E= 2.154960D+00
MO Center= 1.0D+00, 6.4D-01, -2.7D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.043140 3 C s 54 5.971349 2 C dxy
112 -5.718345 4 C dxy 310 -5.052306 12 H s
39 -4.832465 2 C s 82 -4.768149 3 C dxx
25 4.489810 1 C dxy 72 -4.304604 3 C s
225 4.295919 8 C s 320 -4.074289 13 H s
Vector 212 Occ=0.000000D+00 E= 2.214652D+00
MO Center= 9.5D-01, 4.7D-01, -1.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.383095 3 C s 112 5.334757 4 C dxy
6 -4.945144 1 C s 85 -4.945353 3 C dyy
69 4.150291 3 C px 53 3.967359 2 C dxx
27 -3.890006 1 C dyy 151 3.865185 6 C s
97 3.810732 4 C s 221 -3.751710 8 C s
Vector 213 Occ=0.000000D+00 E= 2.241461D+00
MO Center= 1.7D-01, 7.5D-01, 1.7D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 10.034417 11 H s 25 9.878783 1 C dxy
10 8.167159 1 C s 310 -7.414405 12 H s
27 -7.277671 1 C dyy 54 7.237249 2 C dxy
169 6.773282 6 C dxx 330 -6.538618 14 H s
39 -6.306075 2 C s 6 -6.178391 1 C s
Vector 214 Occ=0.000000D+00 E= 2.261142D+00
MO Center= -1.9D+00, -2.3D+00, 1.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -2.109634 7 Cl pz 189 1.926435 7 Cl pz
195 1.237990 7 Cl pz 183 -0.751599 7 Cl pz
72 0.675222 3 C s 300 -0.671076 11 H s
130 -0.649185 5 C s 279 -0.633952 10 O s
25 -0.627488 1 C dxy 199 -0.541611 7 Cl pz
Vector 215 Occ=0.000000D+00 E= 2.277531D+00
MO Center= 2.2D+00, 1.5D+00, 3.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 7.074524 15 H s 68 -4.705844 3 C s
69 -4.164766 3 C px 222 -4.155748 8 C px
25 3.886650 1 C dxy 279 -3.795822 10 O s
10 3.481296 1 C s 281 -3.317800 10 O py
14 -3.147385 1 C s 300 2.913464 11 H s
Vector 216 Occ=0.000000D+00 E= 2.343352D+00
MO Center= 2.3D-02, -6.7D-01, 2.2D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 7.565278 10 O s 280 -3.246087 10 O px
340 -3.042452 15 H s 83 2.229668 3 C dxy
217 -2.161760 8 C s 69 2.051971 3 C px
238 -2.004433 8 C dyy 223 -1.966939 8 C py
82 1.954100 3 C dxx 236 1.851912 8 C dxy
Vector 217 Occ=0.000000D+00 E= 2.353685D+00
MO Center= -5.5D-01, -1.1D+00, 3.7D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 6.151709 10 O s 280 -2.669457 10 O px
340 -2.441160 15 H s 83 2.170725 3 C dxy
236 2.008533 8 C dxy 130 1.857999 5 C s
217 -1.858514 8 C s 14 -1.711753 1 C s
238 -1.698815 8 C dyy 223 -1.571741 8 C py
Vector 218 Occ=0.000000D+00 E= 2.381116D+00
MO Center= 1.2D+00, 5.6D-01, 1.2D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 7.965727 10 O s 39 7.237595 2 C s
310 6.735316 12 H s 56 -6.367870 2 C dyy
10 -6.322373 1 C s 25 -5.647335 1 C dxy
300 -5.512720 11 H s 54 -4.979659 2 C dxy
35 -4.561657 2 C s 236 -4.283104 8 C dxy
Vector 219 Occ=0.000000D+00 E= 2.410731D+00
MO Center= -1.2D+00, -1.7D+00, 9.4D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.605578 3 C s 130 -4.256131 5 C s
39 4.041692 2 C s 126 -3.862484 5 C s
300 -3.733953 11 H s 25 -3.600453 1 C dxy
169 -3.115597 6 C dxx 330 2.990692 14 H s
310 2.928425 12 H s 27 2.836357 1 C dyy
Vector 220 Occ=0.000000D+00 E= 2.422463D+00
MO Center= -1.5D+00, -1.7D+00, 9.4D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.275813 5 C s 25 3.171467 1 C dxy
300 3.182007 11 H s 10 3.044553 1 C s
98 -2.904745 4 C px 83 2.526011 3 C dxy
310 -2.488879 12 H s 56 2.254769 2 C dyy
27 -2.217756 1 C dyy 68 2.225509 3 C s
Vector 221 Occ=0.000000D+00 E= 2.479421D+00
MO Center= -2.0D+00, -2.3D+00, 1.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 1.720268 7 Cl dyz 210 -1.509540 7 Cl dyz
202 0.829310 7 Cl dxz 208 -0.728117 7 Cl dxz
144 -0.597593 5 C dyz 129 0.478785 5 C pz
221 0.437214 8 C s 225 0.421005 8 C s
72 -0.320361 3 C s 75 -0.319793 3 C pz
Vector 222 Occ=0.000000D+00 E= 2.560541D+00
MO Center= 2.5D+00, 2.8D-01, -3.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 9.700350 9 O s 72 -5.118929 3 C s
217 -3.856395 8 C s 223 3.716888 8 C py
251 -3.418855 9 O px 39 3.234349 2 C s
238 -3.022926 8 C dyy 14 2.953168 1 C s
239 -2.819263 8 C dyz 252 2.792047 9 O py
Vector 223 Occ=0.000000D+00 E= 2.566242D+00
MO Center= 2.4D+00, 4.9D-01, -1.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 6.129560 9 O s 72 4.582031 3 C s
44 -3.478656 2 C px 221 -3.168838 8 C s
14 -3.032996 1 C s 225 2.993252 8 C s
252 2.849897 9 O py 130 -2.834557 5 C s
159 -2.795535 6 C s 235 -2.650365 8 C dxx
Vector 224 Occ=0.000000D+00 E= 2.611854D+00
MO Center= -9.0D-01, -5.1D-02, -1.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.200442 4 C s 126 -3.879391 5 C s
68 -2.790612 3 C s 10 -2.372477 1 C s
250 2.361941 9 O s 39 2.130507 2 C s
180 1.737212 7 Cl s 72 -1.710842 3 C s
155 1.486811 6 C s 169 -1.414444 6 C dxx
Vector 225 Occ=0.000000D+00 E= 2.618560D+00
MO Center= -1.5D+00, -1.6D+00, 7.8D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.110390 5 C s 155 -6.901817 6 C s
10 5.505369 1 C s 180 -4.117248 7 Cl s
39 -4.040781 2 C s 97 -3.900488 4 C s
68 3.829849 3 C s 169 3.548791 6 C dxx
330 -3.236404 14 H s 320 -2.617305 13 H s
Vector 226 Occ=0.000000D+00 E= 2.635333D+00
MO Center= -1.5D+00, -1.7D+00, 7.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.239901 4 C s 155 -6.053689 6 C s
127 -5.373396 5 C px 10 3.245290 1 C s
39 -2.879260 2 C s 70 2.603218 3 C py
98 -2.452572 4 C px 68 -2.151817 3 C s
112 2.062034 4 C dxy 126 -2.039801 5 C s
Vector 227 Occ=0.000000D+00 E= 2.712142D+00
MO Center= 2.0D+00, 1.3D+00, 3.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 2.730530 10 O s 97 -2.382351 4 C s
225 -2.392665 8 C s 159 2.304992 6 C s
235 -1.867007 8 C dxx 221 1.745381 8 C s
44 1.720797 2 C px 73 1.700373 3 C px
283 -1.638860 10 O s 222 1.619560 8 C px
Vector 228 Occ=0.000000D+00 E= 2.770051D+00
MO Center= -1.3D+00, 5.4D-01, 9.9D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.239790 1 C pz 39 -1.188571 2 C s
125 -1.162261 5 C pz 126 1.001202 5 C s
5 -0.918326 1 C pz 221 0.894922 8 C s
10 0.884422 1 C s 121 0.843761 5 C pz
97 -0.804646 4 C s 69 -0.757696 3 C px
Vector 229 Occ=0.000000D+00 E= 2.790023D+00
MO Center= -1.3D+00, 4.6D-01, 1.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 1.397311 6 C pz 14 -1.077807 1 C s
150 -1.015215 6 C pz 38 -0.757517 2 C pz
73 -0.747104 3 C px 159 -0.735590 6 C s
283 0.729566 10 O s 96 -0.690063 4 C pz
40 0.681305 2 C px 279 -0.628367 10 O s
Vector 230 Occ=0.000000D+00 E= 2.814440D+00
MO Center= -1.4D+00, 5.9D-01, 1.4D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 5.385501 11 H s 69 3.375809 3 C px
14 3.243341 1 C s 27 -2.801156 1 C dyy
25 2.672239 1 C dxy 141 -2.555109 5 C dxy
159 2.506741 6 C s 6 -2.440039 1 C s
112 -2.341886 4 C dxy 143 -2.330131 5 C dyy
Vector 231 Occ=0.000000D+00 E= 2.852449D+00
MO Center= 3.0D-01, 5.3D-01, 6.8D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 2.207256 12 H s 16 1.566733 1 C py
159 1.555978 6 C s 320 -1.429190 13 H s
83 -1.407506 3 C dxy 236 -1.326962 8 C dxy
97 1.308798 4 C s 35 -1.230643 2 C s
130 1.207091 5 C s 56 -1.161366 2 C dyy
Vector 232 Occ=0.000000D+00 E= 2.875999D+00
MO Center= 3.6D-01, 5.9D-01, -2.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.789719 1 C s 97 -1.747714 4 C s
72 -1.669990 3 C s 127 1.677759 5 C px
330 -1.533581 14 H s 221 1.167883 8 C s
320 1.110469 13 H s 283 -1.065233 10 O s
239 1.055410 8 C dyz 180 1.041089 7 Cl s
Vector 233 Occ=0.000000D+00 E= 2.894141D+00
MO Center= -6.3D-01, 3.8D-02, 1.3D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 2.788042 5 C dxy 180 -2.419847 7 Cl s
310 2.362099 12 H s 191 -2.177778 7 Cl py
143 2.052198 5 C dyy 169 -1.948886 6 C dxx
41 -1.597771 2 C py 330 1.574338 14 H s
112 1.526325 4 C dxy 128 -1.524972 5 C py
Vector 234 Occ=0.000000D+00 E= 2.913429D+00
MO Center= 9.3D-01, 4.3D-01, -6.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.199403 1 C s 130 -4.208515 5 C s
74 -2.161480 3 C py 16 -1.844966 1 C py
70 1.805811 3 C py 40 -1.695273 2 C px
132 -1.702970 5 C py 161 -1.591162 6 C py
141 1.561767 5 C dxy 103 1.429832 4 C py
Vector 235 Occ=0.000000D+00 E= 2.986682D+00
MO Center= -1.1D+00, 8.9D-01, 7.3D-03, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 5.430336 14 H s 155 5.276666 6 C s
156 4.704757 6 C px 39 -4.216852 2 C s
41 3.833461 2 C py 69 -3.260669 3 C px
310 -3.237985 12 H s 68 3.203681 3 C s
169 -2.985587 6 C dxx 151 -2.789774 6 C s
Vector 236 Occ=0.000000D+00 E= 3.009011D+00
MO Center= -2.9D-01, -3.2D-01, -1.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.614252 4 C s 99 4.777702 4 C py
320 4.630932 13 H s 10 3.971357 1 C s
98 -3.459256 4 C px 126 -3.464503 5 C s
93 -3.113548 4 C s 39 -2.921602 2 C s
300 2.587056 11 H s 128 -2.567023 5 C py
Vector 237 Occ=0.000000D+00 E= 3.022359D+00
MO Center= -3.5D-01, 4.0D-01, -1.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -3.038596 8 C s 10 2.844831 1 C s
130 -2.719487 5 C s 159 2.689781 6 C s
73 2.529121 3 C px 72 2.206398 3 C s
97 2.196593 4 C s 14 2.152459 1 C s
102 -2.114465 4 C px 83 2.056255 3 C dxy
Vector 238 Occ=0.000000D+00 E= 3.052514D+00
MO Center= -3.4D-01, 5.1D-01, 1.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 2.211234 8 C s 130 2.033927 5 C s
283 -2.043441 10 O s 221 1.607887 8 C s
10 1.458175 1 C s 14 -1.430755 1 C s
72 -1.340397 3 C s 279 1.262336 10 O s
44 -1.138163 2 C px 159 -1.016495 6 C s
Vector 239 Occ=0.000000D+00 E= 3.092510D+00
MO Center= -3.2D-01, 6.1D-01, 3.5D-04, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.017968 5 C s 155 -1.740304 6 C s
320 -1.565705 13 H s 10 1.285051 1 C s
112 -1.266121 4 C dxy 128 1.231550 5 C py
330 -1.226645 14 H s 39 -1.204219 2 C s
114 1.170479 4 C dyy 141 -1.164137 5 C dxy
Vector 240 Occ=0.000000D+00 E= 3.124696D+00
MO Center= -6.3D-01, 5.6D-01, -1.6D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.969272 3 C pz 125 0.893319 5 C pz
126 -0.838105 5 C s 154 -0.825260 6 C pz
320 0.828520 13 H s 38 -0.809012 2 C pz
28 -0.798666 1 C dyz 9 0.719568 1 C pz
39 0.698535 2 C s 96 -0.668453 4 C pz
Vector 241 Occ=0.000000D+00 E= 3.146271D+00
MO Center= 1.6D+00, 6.0D-01, -2.3D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 6.480489 10 O s 250 -4.360799 9 O s
283 -3.594830 10 O s 39 -3.083438 2 C s
126 2.425040 5 C s 225 2.359517 8 C s
254 1.857975 9 O s 141 -1.820318 5 C dxy
298 -1.829399 10 O dzz 293 -1.758616 10 O dxx
Vector 242 Occ=0.000000D+00 E= 3.167387D+00
MO Center= 1.0D+00, 1.1D-01, -3.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 7.279950 9 O s 97 -4.774426 4 C s
126 3.487197 5 C s 225 3.500966 8 C s
68 3.064618 3 C s 159 -2.896569 6 C s
69 -2.878900 3 C px 43 2.377575 2 C s
254 -2.180210 9 O s 99 -1.996234 4 C py
Vector 243 Occ=0.000000D+00 E= 3.195397D+00
MO Center= -3.4D-01, 2.8D-01, -4.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.647735 5 C s 97 -3.869607 4 C s
250 -3.133162 9 O s 69 -2.962059 3 C px
300 -2.786247 11 H s 99 -2.724912 4 C py
10 2.441877 1 C s 68 2.396335 3 C s
225 -2.200374 8 C s 221 1.973822 8 C s
Vector 244 Occ=0.000000D+00 E= 3.204130D+00
MO Center= 1.1D+00, 7.3D-01, 8.3D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 3.814269 10 O s 97 3.611816 4 C s
72 -3.154827 3 C s 225 2.963544 8 C s
283 -2.710016 10 O s 10 -2.383260 1 C s
127 -2.384369 5 C px 221 2.277524 8 C s
159 -1.911002 6 C s 130 1.544459 5 C s
Vector 245 Occ=0.000000D+00 E= 3.218479D+00
MO Center= -4.7D-01, 3.2D-01, -5.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.452319 6 C s 97 5.315195 4 C s
39 4.928251 2 C s 10 -4.735061 1 C s
68 -3.296958 3 C s 130 -3.084314 5 C s
69 2.928956 3 C px 41 -2.398069 2 C py
12 2.266330 1 C py 132 -2.184793 5 C py
Vector 246 Occ=0.000000D+00 E= 3.252930D+00
MO Center= 1.2D-01, 6.1D-01, -3.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.763004 4 C s 225 -2.197225 8 C s
10 -2.129689 1 C s 130 -1.965585 5 C s
72 1.896804 3 C s 126 1.567291 5 C s
159 1.552403 6 C s 155 -1.484263 6 C s
128 1.272246 5 C py 157 1.274300 6 C py
Vector 247 Occ=0.000000D+00 E= 3.290001D+00
MO Center= -3.2D-01, 8.9D-01, -4.7D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.428224 3 C s 10 3.097326 1 C s
97 -2.775765 4 C s 279 1.779402 10 O s
310 -1.509887 12 H s 130 1.490568 5 C s
126 -1.473863 5 C s 155 -1.397987 6 C s
41 1.386389 2 C py 69 -1.297837 3 C px
Vector 248 Occ=0.000000D+00 E= 3.294046D+00
MO Center= -2.3D-01, 1.8D-01, -3.8D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.130851 1 C s 126 -1.242010 5 C s
157 -1.168715 6 C py 97 -1.033474 4 C s
250 -0.968167 9 O s 310 -0.922765 12 H s
279 0.914016 10 O s 127 0.845877 5 C px
221 -0.787957 8 C s 14 -0.776264 1 C s
Vector 249 Occ=0.000000D+00 E= 3.317108D+00
MO Center= -3.6D-01, 4.8D-01, -2.8D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.781058 1 C s 97 -3.708899 4 C s
72 3.236011 3 C s 68 2.853936 3 C s
14 -2.621876 1 C s 221 -2.383443 8 C s
16 2.197386 1 C py 99 -1.655463 4 C py
70 -1.561453 3 C py 155 -1.435834 6 C s
Vector 250 Occ=0.000000D+00 E= 3.335438D+00
MO Center= -6.4D-01, 3.9D-01, 3.3D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.045297 3 C s 72 -3.060128 3 C s
279 2.617007 10 O s 10 -1.881403 1 C s
14 1.489885 1 C s 126 -1.367163 5 C s
155 -1.263716 6 C s 130 1.160435 5 C s
330 1.097969 14 H s 127 -1.073351 5 C px
Vector 251 Occ=0.000000D+00 E= 3.340925D+00
MO Center= -7.1D-01, 8.4D-01, -1.8D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.055884 4 C s 10 -6.406556 1 C s
130 -5.465217 5 C s 72 4.851279 3 C s
155 3.744880 6 C s 70 3.533316 3 C py
39 -2.923195 2 C s 156 2.672169 6 C px
68 -2.484133 3 C s 99 2.387386 4 C py
Vector 252 Occ=0.000000D+00 E= 3.347487D+00
MO Center= -4.9D-01, 5.4D-01, -1.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.334573 1 C s 39 -6.043064 2 C s
126 5.127022 5 C s 72 4.401070 3 C s
97 -3.958915 4 C s 68 -3.602850 3 C s
330 -3.042560 14 H s 11 2.925952 1 C px
156 -2.540339 6 C px 6 -2.275836 1 C s
Vector 253 Occ=0.000000D+00 E= 3.360913D+00
MO Center= 1.4D-01, 6.0D-01, -4.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.385390 2 C s 68 -8.472835 3 C s
155 7.457954 6 C s 10 -5.652593 1 C s
126 -4.742800 5 C s 41 -3.780774 2 C py
72 -3.429541 3 C s 12 3.357587 1 C py
97 2.824975 4 C s 99 2.762116 4 C py
Vector 254 Occ=0.000000D+00 E= 3.401356D+00
MO Center= -8.4D-01, 6.2D-01, -1.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.700578 6 C s 72 4.781921 3 C s
156 3.857018 6 C px 10 -3.724795 1 C s
330 2.983505 14 H s 160 2.850910 6 C px
69 -2.826340 3 C px 39 2.572288 2 C s
126 -2.567335 5 C s 151 -2.528053 6 C s
Vector 255 Occ=0.000000D+00 E= 3.407896D+00
MO Center= 2.4D-01, 5.6D-01, -4.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.988558 1 C s 39 -6.566351 2 C s
68 6.098523 3 C s 155 -5.879763 6 C s
12 -3.183050 1 C py 126 3.177548 5 C s
156 -2.820914 6 C px 221 -2.792419 8 C s
70 2.513339 3 C py 41 2.407921 2 C py
Vector 256 Occ=0.000000D+00 E= 3.442817D+00
MO Center= 3.6D-01, 7.0D-01, -4.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.894593 5 C s 97 -4.121050 4 C s
39 3.156796 2 C s 279 -2.395101 10 O s
155 -2.222028 6 C s 221 -2.124719 8 C s
128 1.804846 5 C py 70 -1.756139 3 C py
10 -1.596195 1 C s 72 1.578572 3 C s
Vector 257 Occ=0.000000D+00 E= 3.444894D+00
MO Center= -1.3D-01, 3.2D-01, -1.9D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.445278 2 C s 155 5.328867 6 C s
68 -5.130318 3 C s 10 -4.943110 1 C s
126 -4.557089 5 C s 221 3.469381 8 C s
250 -2.951696 9 O s 279 2.867575 10 O s
12 2.679455 1 C py 156 2.615687 6 C px
Vector 258 Occ=0.000000D+00 E= 3.456499D+00
MO Center= 4.2D-01, 5.1D-01, 4.8D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 5.225897 10 O s 97 4.064428 4 C s
14 3.284197 1 C s 70 3.085768 3 C py
99 2.854059 4 C py 126 -2.749440 5 C s
223 -2.649144 8 C py 250 -2.472575 9 O s
128 -2.008499 5 C py 155 1.919003 6 C s
Vector 259 Occ=0.000000D+00 E= 3.472676D+00
MO Center= 5.0D-02, 8.6D-01, -2.8D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -5.727105 6 C s 14 5.227507 1 C s
68 5.213695 3 C s 126 4.878805 5 C s
97 -4.587716 4 C s 10 4.260373 1 C s
12 -4.222207 1 C py 130 -3.669558 5 C s
132 -3.538748 5 C py 54 -3.213817 2 C dxy
Vector 260 Occ=0.000000D+00 E= 3.500518D+00
MO Center= -4.1D-01, 5.9D-01, -2.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.765774 3 C s 155 -4.840558 6 C s
130 -4.706037 5 C s 10 4.375455 1 C s
126 2.941217 5 C s 68 2.887993 3 C s
225 -2.844325 8 C s 41 2.491771 2 C py
14 -2.448244 1 C s 221 -2.325130 8 C s
Vector 261 Occ=0.000000D+00 E= 3.528965D+00
MO Center= -8.3D-02, 4.5D-01, -4.6D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.429127 5 C s 155 -5.796403 6 C s
221 -5.373546 8 C s 68 4.412463 3 C s
128 3.513417 5 C py 97 -3.481838 4 C s
156 -2.723939 6 C px 98 2.385464 4 C px
300 2.214106 11 H s 10 2.164649 1 C s
Vector 262 Occ=0.000000D+00 E= 3.543185D+00
MO Center= -7.2D-01, 8.9D-01, 1.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.022163 3 C s 130 -2.123464 5 C s
221 1.900406 8 C s 279 -1.848773 10 O s
126 -1.771212 5 C s 40 1.416419 2 C px
54 -1.392132 2 C dxy 70 -1.368066 3 C py
128 -1.326524 5 C py 69 -1.299437 3 C px
Vector 263 Occ=0.000000D+00 E= 3.558784D+00
MO Center= -4.2D-01, 7.4D-01, 2.3D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.047687 3 C s 130 -1.898627 5 C s
221 -1.656722 8 C s 45 1.414204 2 C py
97 -1.182637 4 C s 68 1.121138 3 C s
14 -1.111276 1 C s 155 -1.040978 6 C s
10 1.026378 1 C s 16 -0.986212 1 C py
Vector 264 Occ=0.000000D+00 E= 3.562714D+00
MO Center= -1.4D-01, 3.6D-01, -5.3D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.535171 4 C s 39 4.385554 2 C s
69 4.350397 3 C px 10 -3.805060 1 C s
250 -3.255104 9 O s 68 -3.183209 3 C s
279 3.067742 10 O s 72 -2.305215 3 C s
99 2.225254 4 C py 223 -2.121971 8 C py
Vector 265 Occ=0.000000D+00 E= 3.577396D+00
MO Center= -4.8D-01, 4.1D-01, -1.3D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.576712 4 C s 68 -4.431181 3 C s
39 3.222663 2 C s 330 2.914676 14 H s
126 -2.846924 5 C s 99 2.677771 4 C py
69 2.576147 3 C px 169 -1.966018 6 C dxx
221 -1.891201 8 C s 320 1.878626 13 H s
Vector 266 Occ=0.000000D+00 E= 3.609624D+00
MO Center= -2.8D-01, 2.2D-01, 9.7D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.522727 2 C s 69 4.340185 3 C px
68 -4.058838 3 C s 10 -3.895400 1 C s
97 3.692938 4 C s 126 -2.884543 5 C s
221 -2.219189 8 C s 41 -2.130989 2 C py
99 2.125582 4 C py 155 2.035585 6 C s
Vector 267 Occ=0.000000D+00 E= 3.613727D+00
MO Center= 1.5D-01, 7.3D-01, -4.2D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.787788 2 C s 10 -9.186265 1 C s
68 -8.673393 3 C s 126 -8.689563 5 C s
97 7.967380 4 C s 155 7.591864 6 C s
69 7.206196 3 C px 41 -4.693885 2 C py
300 -4.489844 11 H s 98 -3.623501 4 C px
Vector 268 Occ=0.000000D+00 E= 3.652237D+00
MO Center= 9.5D-01, 6.9D-01, -4.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.303552 3 C s 225 -3.635400 8 C s
222 2.599744 8 C px 159 2.467995 6 C s
82 2.237896 3 C dxx 235 -2.178118 8 C dxx
130 -2.050274 5 C s 310 2.000128 12 H s
64 1.892242 3 C s 68 1.861491 3 C s
Vector 269 Occ=0.000000D+00 E= 3.684450D+00
MO Center= -7.4D-02, 5.9D-01, 6.9D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.746342 6 C s 221 -4.283764 8 C s
126 -3.927551 5 C s 10 -3.530988 1 C s
69 3.451695 3 C px 39 2.155470 2 C s
12 1.992163 1 C py 53 -1.979024 2 C dxx
111 -1.895164 4 C dxx 35 -1.876213 2 C s
Vector 270 Occ=0.000000D+00 E= 3.694141D+00
MO Center= -9.2D-02, 3.8D-01, -3.2D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -3.174949 6 C s 10 3.100064 1 C s
39 -3.036000 2 C s 69 -2.489124 3 C px
126 2.169465 5 C s 84 2.080649 3 C dxz
320 -2.038249 13 H s 93 1.903702 4 C s
111 1.686705 4 C dxx 222 -1.441614 8 C px
Vector 271 Occ=0.000000D+00 E= 3.725289D+00
MO Center= -1.5D-01, 7.7D-01, 3.4D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 4.242868 8 C s 159 -3.632182 6 C s
130 -2.724995 5 C s 43 2.698593 2 C s
15 -2.650814 1 C px 69 2.405028 3 C px
44 -2.151274 2 C px 11 2.038823 1 C px
161 -1.963973 6 C py 16 -1.941129 1 C py
Vector 272 Occ=0.000000D+00 E= 3.735254D+00
MO Center= -5.5D-01, 7.4D-01, -2.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.844849 6 C s 39 7.640146 2 C s
68 -7.508255 3 C s 97 7.060881 4 C s
126 -6.902052 5 C s 10 -6.113979 1 C s
41 -4.961337 2 C py 69 4.834677 3 C px
14 -4.054090 1 C s 6 3.657531 1 C s
Vector 273 Occ=0.000000D+00 E= 3.746127D+00
MO Center= 2.1D-01, 5.9D-01, -4.3D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.365344 1 C s 70 3.296206 3 C py
130 -3.138321 5 C s 39 -3.047019 2 C s
300 -2.604063 11 H s 279 2.412710 10 O s
250 -2.358443 9 O s 310 2.349513 12 H s
25 -2.302868 1 C dxy 56 -2.215896 2 C dyy
Vector 274 Occ=0.000000D+00 E= 3.771292D+00
MO Center= 4.0D-01, 4.8D-01, -3.3D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.019437 1 C s 72 -3.889291 3 C s
44 2.944497 2 C px 221 -2.344995 8 C s
225 -2.036698 8 C s 56 -1.912099 2 C dyy
68 1.908646 3 C s 127 -1.916423 5 C px
126 -1.900048 5 C s 159 1.895483 6 C s
Vector 275 Occ=0.000000D+00 E= 3.807121D+00
MO Center= 1.7D+00, 1.8D+00, 6.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.729380 6 C s 39 3.516337 2 C s
126 -3.303576 5 C s 69 3.067672 3 C px
10 -2.870268 1 C s 97 2.828244 4 C s
41 -2.283813 2 C py 221 -2.050111 8 C s
98 -1.986820 4 C px 68 -1.781714 3 C s
Vector 276 Occ=0.000000D+00 E= 3.869205D+00
MO Center= 7.7D-01, 6.6D-01, -2.4D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.832241 4 C s 126 -10.461286 5 C s
155 8.531851 6 C s 68 -7.911080 3 C s
10 -7.657077 1 C s 25 6.173674 1 C dxy
39 6.077244 2 C s 54 4.523282 2 C dxy
156 4.168323 6 C px 310 -4.165020 12 H s
Vector 277 Occ=0.000000D+00 E= 3.928399D+00
MO Center= -6.7D-01, 8.7D-01, -2.8D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.796699 5 C s 68 12.717243 3 C s
97 -11.616812 4 C s 39 -10.214160 2 C s
155 -9.730545 6 C s 10 8.202540 1 C s
25 -7.522789 1 C dxy 54 -5.623667 2 C dxy
156 -4.301631 6 C px 112 3.991053 4 C dxy
Vector 278 Occ=0.000000D+00 E= 3.936537D+00
MO Center= -1.1D+00, 1.2D+00, 4.2D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.494437 3 C s 126 6.800923 5 C s
39 -6.727063 2 C s 97 -5.414955 4 C s
155 -5.321108 6 C s 10 4.662183 1 C s
25 -3.974192 1 C dxy 112 2.841180 4 C dxy
41 2.549080 2 C py 141 2.444945 5 C dxy
Vector 279 Occ=0.000000D+00 E= 3.948949D+00
MO Center= -2.4D-01, 7.0D-01, -1.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.616272 4 C s 70 3.154215 3 C py
83 -3.068663 3 C dxy 54 2.981316 2 C dxy
126 -2.967121 5 C s 159 2.591063 6 C s
40 -2.539609 2 C px 225 -2.510736 8 C s
170 -2.455478 6 C dxy 99 2.261154 4 C py
Vector 280 Occ=0.000000D+00 E= 3.977780D+00
MO Center= -1.1D+00, 5.8D-01, 3.2D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 1.005452 8 C s 14 -0.880796 1 C s
225 0.781375 8 C s 171 0.757661 6 C dxz
83 -0.753856 3 C dxy 335 -0.754235 14 H pz
56 -0.739081 2 C dyy 159 -0.714346 6 C s
338 0.700571 14 H pz 165 -0.691182 6 C dxz
Vector 281 Occ=0.000000D+00 E= 3.984741D+00
MO Center= 5.0D-01, -2.0D-01, -3.0D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.468915 1 C s 39 -1.398406 2 C s
130 1.389041 5 C s 126 1.196186 5 C s
97 -1.122111 4 C s 40 1.055307 2 C px
325 0.924346 13 H pz 72 -0.918059 3 C s
68 0.860005 3 C s 328 -0.826514 13 H pz
Vector 282 Occ=0.000000D+00 E= 3.997282D+00
MO Center= -9.9D-01, 1.6D+00, -1.6D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.855833 6 C s 25 0.755346 1 C dxy
305 0.727973 11 H pz 308 -0.705118 11 H pz
41 -0.677893 2 C py 56 0.668255 2 C dyy
315 -0.655909 12 H pz 28 0.642832 1 C dyz
318 0.624711 12 H pz 83 0.619439 3 C dxy
Vector 283 Occ=0.000000D+00 E= 4.036652D+00
MO Center= -9.7D-02, 7.2D-01, -5.3D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.730341 3 C s 39 -4.896556 2 C s
97 -4.058293 4 C s 72 -3.933341 3 C s
54 2.965235 2 C dxy 225 2.952298 8 C s
155 2.711924 6 C s 130 2.382348 5 C s
151 -2.208677 6 C s 112 -2.188772 4 C dxy
Vector 284 Occ=0.000000D+00 E= 4.074373D+00
MO Center= 2.6D-03, 1.0D+00, 1.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.191008 4 C s 82 3.566683 3 C dxx
14 -3.504797 1 C s 320 3.336007 13 H s
112 3.258731 4 C dxy 114 -2.953294 4 C dyy
93 -2.888063 4 C s 83 2.645680 3 C dxy
68 -2.618610 3 C s 155 -2.305087 6 C s
Vector 285 Occ=0.000000D+00 E= 4.081919D+00
MO Center= -7.1D-01, 9.3D-01, 1.4D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -11.903334 6 C s 10 11.685025 1 C s
97 -10.555293 4 C s 126 10.150996 5 C s
68 9.230740 3 C s 39 -5.691060 2 C s
300 5.297738 11 H s 6 -4.760943 1 C s
27 -4.237282 1 C dyy 156 -3.993011 6 C px
Vector 286 Occ=0.000000D+00 E= 4.094198D+00
MO Center= -1.0D-01, 3.9D-01, 1.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.612154 2 C s 68 -5.310228 3 C s
155 5.091797 6 C s 169 -4.767322 6 C dxx
10 -4.523262 1 C s 330 4.283429 14 H s
56 -4.029699 2 C dyy 310 3.623004 12 H s
151 -3.439564 6 C s 35 -3.061807 2 C s
Vector 287 Occ=0.000000D+00 E= 4.112383D+00
MO Center= -2.1D-01, 9.4D-01, 1.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.948870 2 C s 10 -7.061656 1 C s
310 4.252870 12 H s 35 -3.740563 2 C s
330 -3.574958 14 H s 126 -3.435088 5 C s
72 -3.391803 3 C s 56 -3.224665 2 C dyy
155 3.182986 6 C s 169 3.019132 6 C dxx
Vector 288 Occ=0.000000D+00 E= 4.143900D+00
MO Center= -5.6D-01, 8.9D-01, 1.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.203184 5 C s 155 -4.770990 6 C s
93 3.648770 4 C s 320 -3.309526 13 H s
122 -3.278795 5 C s 111 3.235300 4 C dxx
35 3.113823 2 C s 114 2.939839 4 C dyy
140 -2.746419 5 C dxx 151 2.663421 6 C s
Vector 289 Occ=0.000000D+00 E= 4.167793D+00
MO Center= 5.5D-01, 5.8D-01, 1.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.925720 1 C s 39 -4.799517 2 C s
82 4.144311 3 C dxx 70 3.592502 3 C py
98 3.498296 4 C px 72 3.257552 3 C s
126 2.671281 5 C s 112 2.629533 4 C dxy
320 2.510897 13 H s 99 2.435826 4 C py
Vector 290 Occ=0.000000D+00 E= 4.189510D+00
MO Center= 2.2D-01, 8.7D-01, 2.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 3.791154 6 C dxx 330 -3.486874 14 H s
39 -3.314966 2 C s 143 -2.534774 5 C dyy
320 -2.463225 13 H s 114 2.438485 4 C dyy
70 2.332115 3 C py 141 -2.290131 5 C dxy
72 -2.228695 3 C s 151 2.238988 6 C s
Vector 291 Occ=0.000000D+00 E= 4.217724D+00
MO Center= 1.5D+00, 1.5D+00, 4.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.555543 3 C s 130 -4.619678 5 C s
126 3.160813 5 C s 10 2.829870 1 C s
6 -2.632419 1 C s 310 -2.605892 12 H s
93 2.438402 4 C s 102 -2.240076 4 C px
114 2.213534 4 C dyy 320 -2.204099 13 H s
Vector 292 Occ=0.000000D+00 E= 4.274475D+00
MO Center= -1.8D+00, 7.1D-01, 4.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 4.618214 6 C py 10 -3.682611 1 C s
12 3.385419 1 C py 6 3.251741 1 C s
126 3.097491 5 C s 127 -3.064431 5 C px
24 3.036626 1 C dxx 128 3.010737 5 C py
169 -2.894266 6 C dxx 330 2.893676 14 H s
Vector 293 Occ=0.000000D+00 E= 4.312103D+00
MO Center= -2.2D-01, 1.7D+00, -7.0D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.748870 1 C s 40 5.336267 2 C px
11 4.901146 1 C px 70 -4.342553 3 C py
39 -3.652224 2 C s 25 -3.315334 1 C dxy
157 3.279592 6 C py 159 -3.076829 6 C s
225 2.979373 8 C s 68 -2.907031 3 C s
Vector 294 Occ=0.000000D+00 E= 4.340070D+00
MO Center= -4.5D-01, 9.2D-01, 1.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.808796 2 C s 25 5.683847 1 C dxy
130 -5.539638 5 C s 10 -5.283848 1 C s
54 5.297378 2 C dxy 310 -5.112629 12 H s
68 -5.061584 3 C s 14 4.277679 1 C s
300 4.257348 11 H s 70 -3.579317 3 C py
Vector 295 Occ=0.000000D+00 E= 4.391528D+00
MO Center= -2.4D-01, -4.9D-02, -2.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 6.914555 3 C py 40 -5.572516 2 C px
127 5.296744 5 C px 98 5.186123 4 C px
157 -4.644409 6 C py 99 4.064449 4 C py
11 -3.788835 1 C px 68 -3.374757 3 C s
126 2.978135 5 C s 141 2.590590 5 C dxy
Vector 296 Occ=0.000000D+00 E= 4.475537D+00
MO Center= -2.9D-01, 1.9D-01, -1.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.608716 1 C s 85 4.625128 3 C dyy
112 -4.239609 4 C dxy 172 -4.251713 6 C dyy
35 -3.963734 2 C s 53 -3.967128 2 C dxx
141 -3.887126 5 C dxy 64 3.830190 3 C s
24 3.667958 1 C dxx 300 -3.670792 11 H s
Vector 297 Occ=0.000000D+00 E= 4.528123D+00
MO Center= -4.7D-02, 4.2D-01, -1.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.239262 3 C s 97 -7.447911 4 C s
39 -6.517232 2 C s 112 6.074762 4 C dxy
330 -5.827566 14 H s 72 -4.813991 3 C s
169 4.824429 6 C dxx 300 4.444808 11 H s
85 -4.318255 3 C dyy 320 4.009396 13 H s
Vector 298 Occ=0.000000D+00 E= 4.601193D+00
MO Center= -1.8D+00, -1.9D+00, 9.4D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 11.679308 7 Cl s 196 -8.429989 7 Cl s
155 6.610975 6 C s 179 6.332537 7 Cl s
97 5.863311 4 C s 126 -5.863235 5 C s
68 -4.476959 3 C s 206 -4.478209 7 Cl dxx
209 -4.453380 7 Cl dyy 211 -4.401175 7 Cl dzz
Vector 299 Occ=0.000000D+00 E= 4.671640D+00
MO Center= -9.4D-01, 1.2D+00, -1.6D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.113880 2 C s 320 2.525951 13 H s
155 2.181465 6 C s 72 -2.144883 3 C s
300 -2.032814 11 H s 10 1.860183 1 C s
68 -1.832587 3 C s 97 -1.762478 4 C s
126 -1.732213 5 C s 112 1.642904 4 C dxy
Vector 300 Occ=0.000000D+00 E= 4.804272D+00
MO Center= -5.6D-01, 3.6D-01, -7.9D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.986159 3 C s 180 2.986205 7 Cl s
68 2.658408 3 C s 310 -2.668161 12 H s
155 -2.620037 6 C s 330 2.457747 14 H s
130 -2.034353 5 C s 169 -2.013032 6 C dxx
112 1.987087 4 C dxy 56 1.933381 2 C dyy
Vector 301 Occ=0.000000D+00 E= 4.925974D+00
MO Center= -4.7D-01, 6.0D-01, -2.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.402040 4 C dxy 225 -2.268007 8 C s
97 -2.248574 4 C s 320 2.127566 13 H s
25 -1.990606 1 C dxy 155 -1.888947 6 C s
180 1.834905 7 Cl s 73 1.823543 3 C px
141 1.653655 5 C dxy 10 1.632654 1 C s
Vector 302 Occ=0.000000D+00 E= 5.016863D+00
MO Center= 2.7D+00, 1.7D+00, 4.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.177418 3 C s 14 -5.372723 1 C s
44 -3.651835 2 C px 130 -2.854148 5 C s
15 -2.075051 1 C px 103 -1.899080 4 C py
102 -1.857354 4 C px 159 -1.747351 6 C s
131 -1.706090 5 C px 225 1.527259 8 C s
Vector 303 Occ=0.000000D+00 E= 5.062084D+00
MO Center= 1.1D+00, -1.5D-01, -3.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.252728 5 C s 72 -2.647944 3 C s
102 2.236824 4 C px 10 -1.665409 1 C s
39 1.548574 2 C s 155 1.169169 6 C s
151 -1.112390 6 C s 123 -1.105463 5 C px
44 1.070475 2 C px 160 1.058902 6 C px
Vector 304 Occ=0.000000D+00 E= 5.080817D+00
MO Center= -8.8D-02, 6.2D-01, -1.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.055254 3 C s 130 -3.787380 5 C s
225 -2.089670 8 C s 14 -1.929082 1 C s
160 1.789408 6 C px 221 -1.715108 8 C s
45 1.678136 2 C py 102 -1.552264 4 C px
131 -1.552826 5 C px 151 -1.453055 6 C s
Vector 305 Occ=0.000000D+00 E= 5.090316D+00
MO Center= 8.3D-01, 4.6D-03, -1.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.133203 3 C dxy 35 1.541435 2 C s
103 1.534506 4 C py 14 1.496764 1 C s
66 -1.487003 3 C py 95 -1.463298 4 C py
70 -1.453760 3 C py 72 -1.322090 3 C s
37 -1.299157 2 C py 141 1.227054 5 C dxy
Vector 306 Occ=0.000000D+00 E= 5.164009D+00
MO Center= -1.2D+00, 1.5D+00, -2.5D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 4.538155 1 C dxy 169 3.845325 6 C dxx
54 3.824842 2 C dxy 300 3.602862 11 H s
27 -3.366601 1 C dyy 330 -2.978952 14 H s
6 -2.935967 1 C s 56 2.841353 2 C dyy
97 2.803498 4 C s 310 -2.816831 12 H s
Vector 307 Occ=0.000000D+00 E= 5.261513D+00
MO Center= 9.9D-01, 1.4D-01, -2.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.477303 5 C s 123 1.883646 5 C px
153 -1.849888 6 C py 170 -1.830025 6 C dxy
94 1.776151 4 C px 222 1.693194 8 C px
72 -1.617795 3 C s 54 1.523525 2 C dxy
66 1.492755 3 C py 69 1.473315 3 C px
Vector 308 Occ=0.000000D+00 E= 5.286025D+00
MO Center= 9.5D-01, 3.3D-01, -2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 3.979430 3 C dxy 66 -2.298790 3 C py
56 2.148140 2 C dyy 36 2.037490 2 C px
170 1.855693 6 C dxy 7 1.756955 1 C px
153 1.716658 6 C py 123 -1.517556 5 C px
27 -1.492650 1 C dyy 222 1.483048 8 C px
Vector 309 Occ=0.000000D+00 E= 5.587495D+00
MO Center= 2.6D+00, 1.5D+00, 3.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.790918 3 C s 276 1.766774 10 O px
221 -1.741931 8 C s 130 -1.515079 5 C s
250 -1.399674 9 O s 238 1.275654 8 C dyy
217 1.262201 8 C s 272 -1.155330 10 O px
223 -1.039114 8 C py 222 1.028275 8 C px
Vector 310 Occ=0.000000D+00 E= 6.009401D+00
MO Center= 2.6D+00, 1.2D+00, 1.7D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.146633 3 C s 14 -1.660200 1 C s
218 1.601364 8 C px 221 -1.495872 8 C s
112 1.368337 4 C dxy 39 -1.332554 2 C s
82 1.272576 3 C dxx 277 1.259807 10 O py
68 1.243539 3 C s 340 -1.153489 15 H s
Vector 311 Occ=0.000000D+00 E= 6.360914D+00
MO Center= 2.7D+00, 4.7D-01, -2.5D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
236 2.277488 8 C dxy 97 2.238725 4 C s
219 2.209070 8 C py 217 -1.682629 8 C s
248 1.539948 9 O py 70 1.403066 3 C py
220 1.406240 8 C pz 237 1.350226 8 C dxz
250 1.356468 9 O s 235 -1.100828 8 C dxx
Vector 312 Occ=0.000000D+00 E= 6.788579D+00
MO Center= 2.9D+00, 1.8D-01, -4.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.460936 3 C py 260 -1.293467 9 O dxz
39 -1.153256 2 C s 98 0.933448 4 C px
130 0.851496 5 C s 14 -0.743882 1 C s
266 0.671213 9 O dxz 127 0.646650 5 C px
262 -0.643099 9 O dyz 99 0.578142 4 C py
Vector 313 Occ=0.000000D+00 E= 6.854905D+00
MO Center= 2.8D+00, 1.4D+00, 2.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
289 1.407974 10 O dxz 70 -1.106969 3 C py
288 -1.009918 10 O dxy 39 0.942870 2 C s
130 -0.907186 5 C s 295 -0.796085 10 O dxz
40 0.765140 2 C px 97 -0.764198 4 C s
294 0.663759 10 O dxy 83 -0.609016 3 C dxy
Vector 314 Occ=0.000000D+00 E= 6.874754D+00
MO Center= 2.9D+00, -1.3D-01, -6.3D-01, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.558294 3 C s 259 -1.136728 9 O dxy
236 -1.089345 8 C dxy 14 -1.027146 1 C s
262 -0.919306 9 O dyz 127 -0.909686 5 C px
223 -0.877505 8 C py 250 -0.857718 9 O s
279 0.847452 10 O s 265 0.819432 9 O dxy
Vector 315 Occ=0.000000D+00 E= 6.973606D+00
MO Center= 2.8D+00, 1.3D+00, 2.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -0.867341 8 C s 290 0.836081 10 O dyy
97 0.814457 4 C s 70 0.790582 3 C py
72 0.776623 3 C s 159 0.776332 6 C s
292 -0.759924 10 O dzz 291 -0.679959 10 O dyz
43 -0.586858 2 C s 296 -0.573168 10 O dyy
Vector 316 Occ=0.000000D+00 E= 7.090688D+00
MO Center= 2.9D+00, 1.2D-01, -4.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.974446 3 C px 260 -0.917973 9 O dxz
85 -0.844514 3 C dyy 266 0.727171 9 O dxz
72 0.698545 3 C s 261 -0.693614 9 O dyy
263 0.658493 9 O dzz 112 0.650601 4 C dxy
262 0.611650 9 O dyz 289 0.603916 10 O dxz
Vector 317 Occ=0.000000D+00 E= 7.163412D+00
MO Center= 2.8D+00, 1.1D+00, 7.8D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 2.629083 10 O s 236 2.021017 8 C dxy
83 1.514530 3 C dxy 223 -1.284321 8 C py
280 -1.274747 10 O px 217 -0.965163 8 C s
237 0.964365 8 C dxz 340 -0.936916 15 H s
287 -0.843709 10 O dxx 298 -0.820756 10 O dzz
Vector 318 Occ=0.000000D+00 E= 7.225573D+00
MO Center= 2.8D+00, 6.7D-01, -1.5D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.335349 9 O s 279 -3.125520 10 O s
223 1.837830 8 C py 236 1.402724 8 C dxy
224 1.219701 8 C pz 291 1.220853 10 O dyz
252 1.155903 9 O py 83 1.071625 3 C dxy
262 -1.055716 9 O dyz 297 -1.050441 10 O dyz
Vector 319 Occ=0.000000D+00 E= 7.301779D+00
MO Center= 2.9D+00, 5.5D-01, -2.2D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 3.408598 10 O s 250 2.718268 9 O s
72 -2.326928 3 C s 238 -1.965385 8 C dyy
340 -1.848173 15 H s 280 -1.710611 10 O px
69 1.681251 3 C px 239 -1.598588 8 C dyz
283 -1.579473 10 O s 14 1.449518 1 C s
Vector 320 Occ=0.000000D+00 E= 7.391175D+00
MO Center= 2.9D+00, 1.0D+00, 4.5D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -3.582370 9 O s 68 3.318863 3 C s
235 2.762380 8 C dxx 279 -2.705965 10 O s
225 -2.637615 8 C s 39 -2.619117 2 C s
217 2.374324 8 C s 97 -2.060264 4 C s
221 -1.897164 8 C s 238 1.860637 8 C dyy
Vector 321 Occ=0.000000D+00 E= 7.484280D+00
MO Center= 2.9D+00, 1.4D+00, 2.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 -1.848658 15 H s 279 1.741277 10 O s
294 -1.490118 10 O dxy 222 1.410655 8 C px
288 1.361293 10 O dxy 72 1.330169 3 C s
225 -1.333150 8 C s 235 -1.283733 8 C dxx
159 1.219973 6 C s 69 1.207923 3 C px
Vector 322 Occ=0.000000D+00 E= 8.529261D+00
MO Center= -8.2D-01, 3.0D-01, 2.0D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.413944 5 C s 151 3.153895 6 C s
93 3.034339 4 C s 35 2.780881 2 C s
6 2.699522 1 C s 155 2.548829 6 C s
97 2.401174 4 C s 64 2.351365 3 C s
126 2.295777 5 C s 196 -2.126899 7 Cl s
Vector 323 Occ=0.000000D+00 E= 8.662335D+00
MO Center= -6.5D-01, 5.9D-01, -7.0D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 4.050682 2 C s 122 -4.048902 5 C s
126 -3.248394 5 C s 6 3.096084 1 C s
39 2.996685 2 C s 10 2.412143 1 C s
93 -2.202548 4 C s 97 -1.896923 4 C s
52 -1.836202 2 C dzz 50 -1.824415 2 C dyy
Vector 324 Occ=0.000000D+00 E= 8.679318D+00
MO Center= -4.9D-01, 4.5D-01, -1.3D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.217209 3 C s 151 -3.527510 6 C s
68 3.355210 3 C s 93 3.185649 4 C s
155 -3.119775 6 C s 6 -2.787289 1 C s
10 -1.984504 1 C s 81 -1.925027 3 C dzz
76 -1.902597 3 C dxx 79 -1.891707 3 C dyy
Vector 325 Occ=0.000000D+00 E= 8.834730D+00
MO Center= 2.2D+00, 5.8D-01, -1.5D-01, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 7.971520 8 C s 217 5.736715 8 C s
72 -4.562093 3 C s 232 -3.077216 8 C dyy
234 -3.062863 8 C dzz 229 -3.041804 8 C dxx
238 -2.941056 8 C dyy 240 -2.777411 8 C dzz
235 -2.745021 8 C dxx 130 2.349993 5 C s
Vector 326 Occ=0.000000D+00 E= 8.908916D+00
MO Center= -6.8D-01, 4.3D-01, -1.2D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.116710 5 C s 39 -5.804112 2 C s
72 -5.652307 3 C s 126 -5.165708 5 C s
225 4.783921 8 C s 155 3.676844 6 C s
122 -3.279566 5 C s 35 -3.097058 2 C s
14 -2.979646 1 C s 97 2.854225 4 C s
Vector 327 Occ=0.000000D+00 E= 8.917127D+00
MO Center= -7.5D-01, 5.5D-01, -9.9D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.685835 3 C s 14 -6.424839 1 C s
10 5.433288 1 C s 155 -5.240225 6 C s
97 4.907443 4 C s 68 -4.491982 3 C s
6 2.963496 1 C s 151 -2.818785 6 C s
93 2.686795 4 C s 64 -2.572285 3 C s
Vector 328 Occ=0.000000D+00 E= 9.024924D+00
MO Center= -4.2D-01, 5.7D-01, -1.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.181127 3 C s 39 -6.696917 2 C s
97 -6.532614 4 C s 10 6.341107 1 C s
126 5.956992 5 C s 155 -5.658497 6 C s
35 -2.508545 2 C s 64 2.383810 3 C s
6 2.358387 1 C s 93 -2.358238 4 C s
Vector 329 Occ=0.000000D+00 E= 1.434523D+01
MO Center= -2.0D+00, -2.3D+00, 1.1D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 5.522630 7 Cl s 179 4.868688 7 Cl s
196 -3.749319 7 Cl s 177 -3.142961 7 Cl s
200 -2.657001 7 Cl dxx 203 -2.658104 7 Cl dyy
205 -2.658915 7 Cl dzz 206 -2.165413 7 Cl dxx
209 -2.151847 7 Cl dyy 211 -2.157360 7 Cl dzz
Vector 330 Occ=0.000000D+00 E= 1.762169D+01
MO Center= 2.9D+00, 1.1D+00, 9.9D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.493171 10 O s 279 4.623727 10 O s
246 4.407588 9 O s 250 3.382268 9 O s
72 -2.927334 3 C s 225 2.775106 8 C s
287 -2.738025 10 O dxx 290 -2.731985 10 O dyy
292 -2.739323 10 O dzz 283 -2.228441 10 O s
Vector 331 Occ=0.000000D+00 E= 1.784709D+01
MO Center= 2.9D+00, 3.8D-01, -3.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.262071 9 O s 250 6.103941 9 O s
275 -4.244207 10 O s 279 -4.175358 10 O s
258 -2.749118 9 O dxx 261 -2.745756 9 O dyy
263 -2.748692 9 O dzz 264 -2.319366 9 O dxx
269 -2.325389 9 O dzz 267 -2.297451 9 O dyy
Vector 332 Occ=0.000000D+00 E= 2.586176D+01
MO Center= -2.0D+00, -2.3D+00, 1.1D-01, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 3.442418 7 Cl pz 183 3.410923 7 Cl pz
189 -2.433001 7 Cl pz 192 1.289280 7 Cl pz
195 -0.615109 7 Cl pz 199 0.288330 7 Cl pz
72 -0.175622 3 C s 144 0.171990 5 C dyz
104 -0.157584 4 C pz 184 0.154591 7 Cl px
Vector 333 Occ=0.000000D+00 E= 2.621332D+01
MO Center= -2.0D+00, -2.3D+00, 1.1D-01, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.127781 7 Cl px 181 3.109346 7 Cl px
187 -2.274108 7 Cl px 127 -1.853407 5 C px
14 1.838492 1 C s 97 1.710068 4 C s
185 -1.519478 7 Cl py 182 -1.510535 7 Cl py
155 -1.447024 6 C s 98 -1.341259 4 C px
Vector 334 Occ=0.000000D+00 E= 2.763972D+01
MO Center= -2.0D+00, -2.3D+00, 1.1D-01, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.782423 4 C s 155 4.578296 6 C s
126 -4.023512 5 C s 68 -3.696435 3 C s
10 -3.568979 1 C s 182 -3.255248 7 Cl py
185 -3.231962 7 Cl py 128 -2.710862 5 C py
188 2.645408 7 Cl py 39 2.484765 2 C s
Vector 335 Occ=0.000000D+00 E= 3.449834D+01
MO Center= -7.2D-01, 5.1D-01, -7.0D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.960973 1 C s 97 2.762537 4 C s
126 2.746718 5 C s 35 2.729319 2 C s
93 2.713079 4 C s 151 2.710598 6 C s
6 2.683102 1 C s 196 -2.604779 7 Cl s
122 2.368062 5 C s 155 2.264219 6 C s
Vector 336 Occ=0.000000D+00 E= 3.564485D+01
MO Center= -4.4D-02, 3.6D-01, -3.8D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 6.924808 8 C s 155 -6.064417 6 C s
151 -4.025297 6 C s 97 3.524830 4 C s
217 3.374837 8 C s 147 3.150996 6 C s
213 -2.953222 8 C s 68 -2.739353 3 C s
169 2.499180 6 C dxx 72 2.459910 3 C s
Vector 337 Occ=0.000000D+00 E= 3.581490D+01
MO Center= 9.7D-02, 6.5D-01, -3.2D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.543000 2 C s 35 4.122590 2 C s
93 -3.969977 4 C s 97 -3.791647 4 C s
130 -3.781600 5 C s 14 3.399603 1 C s
31 -3.250425 2 C s 89 2.914870 4 C s
221 2.445559 8 C s 53 -2.418769 2 C dxx
Vector 338 Occ=0.000000D+00 E= 3.590849D+01
MO Center= -9.9D-01, 1.0D+00, -1.1D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.651558 1 C s 14 -7.443190 1 C s
72 5.761761 3 C s 6 4.441315 1 C s
2 -3.655930 1 C s 68 -3.545497 3 C s
126 -3.518337 5 C s 97 3.349524 4 C s
130 2.983796 5 C s 27 -2.842568 1 C dyy
Vector 339 Occ=0.000000D+00 E= 3.604582D+01
MO Center= 4.9D-01, 6.7D-01, -5.8D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.905041 3 C s 221 -5.859348 8 C s
155 -4.160194 6 C s 130 -3.570892 5 C s
217 -3.473666 8 C s 35 3.186522 2 C s
225 -3.098109 8 C s 213 2.923137 8 C s
39 2.757774 2 C s 93 2.611349 4 C s
Vector 340 Occ=0.000000D+00 E= 3.612873D+01
MO Center= -1.6D-01, -4.1D-02, -6.5D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.613331 3 C s 130 -6.406968 5 C s
126 6.074522 5 C s 68 -5.893121 3 C s
225 -5.376751 8 C s 64 -4.478100 3 C s
122 4.139246 5 C s 60 3.294576 3 C s
118 -3.132020 5 C s 159 2.724351 6 C s
Vector 341 Occ=0.000000D+00 E= 3.646912D+01
MO Center= -3.7D-01, 3.0D-01, -1.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -5.585168 4 C s 68 5.207930 3 C s
126 5.006116 5 C s 155 -3.837460 6 C s
39 -3.797401 2 C s 10 3.507217 1 C s
93 -3.120735 4 C s 221 -3.073205 8 C s
151 -3.044429 6 C s 35 -2.908048 2 C s
Vector 342 Occ=0.000000D+00 E= 6.691970D+01
MO Center= 2.9D+00, 8.4D-01, -5.1D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.121694 9 O s 275 4.046898 10 O s
279 3.914995 10 O s 246 3.575346 9 O s
271 -3.212406 10 O s 72 -3.157005 3 C s
225 3.129281 8 C s 242 -2.893558 9 O s
283 -2.135008 10 O s 270 2.012803 10 O s
Vector 343 Occ=0.000000D+00 E= 6.756810D+01
MO Center= 2.9D+00, 6.4D-01, -1.7D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 5.703743 9 O s 279 -4.894090 10 O s
246 3.838681 9 O s 275 -3.502279 10 O s
242 -3.251023 9 O s 271 2.934170 10 O s
283 2.213594 10 O s 241 2.020856 9 O s
264 -1.938830 9 O dxx 269 -1.944438 9 O dzz
Vector 344 Occ=0.000000D+00 E= 2.211152D+02
MO Center= -2.0D+00, -2.3D+00, 1.1D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 1.979241 7 Cl s 177 -1.767214 7 Cl s
175 -1.555323 7 Cl s 180 1.236570 7 Cl s
179 1.087779 7 Cl s 196 -0.859705 7 Cl s
178 0.772564 7 Cl s 200 -0.627694 7 Cl dxx
203 -0.627848 7 Cl dyy 205 -0.628082 7 Cl dzz
center of mass
--------------
x = -0.00937235 y = -0.12359938 z = -0.00921105
moments of inertia (a.u.)
------------------
1293.405511753205 -802.756351590465 77.320440957693
-802.756351590465 2133.510899571268 -17.311637131317
77.320440957693 -17.311637131317 3338.793951193458
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 -1.354052 -0.394169 -0.394169 -0.565715
1 0 1 0 1.243933 1.474798 1.474798 -1.705664
1 0 0 1 0.567688 0.301193 0.301193 -0.034697
2 2 0 0 -56.232982 -564.336929 -564.336929 1072.440876
2 1 1 0 -1.075035 -196.135346 -196.135346 391.195658
2 1 0 1 2.929816 18.966920 18.966920 -35.004024
2 0 2 0 -43.033979 -348.472249 -348.472249 653.910518
2 0 1 1 0.834313 -5.817918 -5.817918 12.470149
2 0 0 2 -49.106248 -36.368005 -36.368005 23.629763
Line search:
step= 1.00 grad=-1.8D-04 hess= 4.5D-05 energy= -880.581282 mode=downhill
new step= 2.05 predicted energy= -880.581331
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 C 6.0000 -1.43807093 1.62235255 -0.00702923
2 C 6.0000 -0.05224066 1.72748091 -0.02573177
3 C 6.0000 0.73666761 0.57745970 -0.03988234
4 C 6.0000 0.13131332 -0.68038753 -0.01939745
5 C 6.0000 -1.24817652 -0.76316452 0.03519204
6 C 6.0000 -2.04561548 0.37435235 0.03484947
7 Cl 17.0000 -2.01551082 -2.34565591 0.09460664
8 C 6.0000 2.23201381 0.62331042 -0.12116761
9 O 8.0000 2.88737543 -0.23847939 -0.63758774
10 O 8.0000 2.84383561 1.69690504 0.43685732
11 H 1.0000 -2.04734507 2.51382272 -0.02328161
12 H 1.0000 0.39935216 2.70945176 -0.07083557
13 H 1.0000 0.74406528 -1.56659487 -0.05505208
14 H 1.0000 -3.11993760 0.28099205 0.06671399
15 H 1.0000 2.20836512 2.26326970 0.89588409
Atomic Mass
-----------
C 12.000000
Cl 34.968850
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 549.6459943302
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.6314497527 -2.1153223619 -0.0814530808
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
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 : 15
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 348
number of shells: 144
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
Cl 1.00 88 18.0 590
O 0.60 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 754
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 : 8.83170E-07
Largest S eigenvalue : 7.98288E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
8.83D-07 1.97D-06 4.90D-06 7.98D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 2001.3
Time prior to 1st pass: 2001.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250070
Stack Space remaining (MW): 62.26 62256996
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -880.5799310508 -1.43D+03 5.97D-04 7.55D-03 2025.1
d= 0,ls=0.0,diis 2 -880.5813033078 -1.37D-03 9.28D-05 1.88D-04 2048.8
d= 0,ls=0.0,diis 3 -880.5812997545 3.55D-06 7.43D-05 3.26D-04 2072.5
d= 0,ls=0.0,diis 4 -880.5813297016 -2.99D-05 1.37D-05 1.02D-05 2096.2
d= 0,ls=0.0,diis 5 -880.5813305477 -8.46D-07 4.54D-06 1.77D-06 2120.0
Total DFT energy = -880.581330547744
One electron energy = -2296.520040545244
Coulomb energy = 951.619713945573
Exchange-Corr. energy = -85.326998278279
Nuclear repulsion energy = 549.645994330207
Numeric. integr. density = 80.000016361623
Total iterative time = 118.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.015704D+02
MO Center= -2.0D+00, -2.3D+00, 9.5D-02, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.653933 7 Cl s 175 0.411634 7 Cl s
Vector 2 Occ=2.000000D+00 E=-1.919301D+01
MO Center= 2.8D+00, 1.7D+00, 4.4D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.552679 10 O s 271 0.463350 10 O s
279 0.034425 10 O s
Vector 3 Occ=2.000000D+00 E=-1.912924D+01
MO Center= 2.9D+00, -2.4D-01, -6.4D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.552659 9 O s 242 0.463374 9 O s
250 0.038876 9 O s
Vector 4 Occ=2.000000D+00 E=-1.032609D+01
MO Center= 2.2D+00, 6.2D-01, -1.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.565290 8 C s 213 0.453028 8 C s
221 0.065253 8 C s 72 -0.034164 3 C s
217 0.032076 8 C s
Vector 5 Occ=2.000000D+00 E=-1.026603D+01
MO Center= -1.2D+00, -7.6D-01, 3.5D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565245 5 C s 118 0.452801 5 C s
126 0.050301 5 C s 130 -0.042942 5 C s
122 0.036343 5 C s 72 0.030441 3 C s
Vector 6 Occ=2.000000D+00 E=-1.022785D+01
MO Center= 7.4D-01, 5.8D-01, -4.0D-02, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564722 3 C s 60 0.452226 3 C s
72 -0.052431 3 C s 68 0.051819 3 C s
64 0.036088 3 C s 225 0.025721 8 C s
14 0.025352 1 C s
Vector 7 Occ=2.000000D+00 E=-1.021951D+01
MO Center= -6.7D-02, 1.7D+00, -2.6D-02, r^2= 5.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.561671 2 C s 31 0.449915 2 C s
1 0.059301 1 C s 2 0.047592 1 C s
39 0.045116 2 C s 35 0.039806 2 C s
130 -0.031289 5 C s
Vector 8 Occ=2.000000D+00 E=-1.021755D+01
MO Center= -2.0D+00, 5.0D-01, 3.1D-02, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.536842 6 C s 147 0.430112 6 C s
1 0.174691 1 C s 2 0.140044 1 C s
155 0.051863 6 C s 151 0.034661 6 C s
72 -0.034211 3 C s 30 -0.025006 2 C s
Vector 9 Occ=2.000000D+00 E=-1.021655D+01
MO Center= -1.5D+00, 1.5D+00, -3.1D-03, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.534167 1 C s 2 0.427949 1 C s
146 -0.176470 6 C s 147 -0.141311 6 C s
30 -0.054325 2 C s 10 0.050461 1 C s
31 -0.043463 2 C s 14 -0.037686 1 C s
72 0.037562 3 C s 6 0.034436 1 C s
Vector 10 Occ=2.000000D+00 E=-1.021554D+01
MO Center= 1.3D-01, -6.8D-01, -1.9D-02, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564963 4 C s 89 0.452564 4 C s
97 0.044272 4 C s 93 0.038941 4 C s
14 -0.032096 1 C s
Vector 11 Occ=2.000000D+00 E=-9.484594D+00
MO Center= -2.0D+00, -2.3D+00, 9.5D-02, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.612124 7 Cl s 177 0.500747 7 Cl s
176 -0.327279 7 Cl s 175 -0.121773 7 Cl s
Vector 12 Occ=2.000000D+00 E=-7.249077D+00
MO Center= -2.0D+00, -2.3D+00, 9.5D-02, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 1.108406 7 Cl py 181 0.539616 7 Cl px
185 0.299746 7 Cl py 184 0.145928 7 Cl px
188 0.047471 7 Cl py 183 -0.042061 7 Cl pz
Vector 13 Occ=2.000000D+00 E=-7.239422D+00
MO Center= -2.0D+00, -2.3D+00, 9.5D-02, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.232973 7 Cl pz 186 0.333296 7 Cl pz
189 0.052105 7 Cl pz 181 0.041470 7 Cl px
182 0.026598 7 Cl py
Vector 14 Occ=2.000000D+00 E=-7.239014D+00
MO Center= -2.0D+00, -2.3D+00, 9.5D-02, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 1.108873 7 Cl px 182 -0.540816 7 Cl py
184 0.299755 7 Cl px 185 -0.146195 7 Cl py
187 0.046773 7 Cl px 183 -0.025630 7 Cl pz
Vector 15 Occ=2.000000D+00 E=-1.122964D+00
MO Center= 2.6D+00, 1.1D+00, 1.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 0.416144 10 O s 279 0.258389 10 O s
246 0.251121 9 O s 217 0.219631 8 C s
250 0.140522 9 O s 271 -0.139694 10 O s
213 -0.096665 8 C s 221 0.097136 8 C s
270 -0.090622 10 O s 242 -0.085308 9 O s
Vector 16 Occ=2.000000D+00 E=-1.042039D+00
MO Center= 2.7D+00, 5.6D-01, -1.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 0.411910 9 O s 275 -0.318466 10 O s
250 0.283570 9 O s 279 -0.198626 10 O s
242 -0.141333 9 O s 219 -0.113230 8 C py
271 0.106533 10 O s 217 0.103410 8 C s
215 -0.095075 8 C py 241 -0.091783 9 O s
Vector 17 Occ=2.000000D+00 E=-9.197879D-01
MO Center= -1.0D+00, -4.1D-01, 2.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.314168 7 Cl s 122 0.267067 5 C s
93 0.197329 4 C s 151 0.191674 6 C s
178 -0.178318 7 Cl s 35 0.149163 2 C s
64 0.144546 3 C s 6 0.139460 1 C s
180 0.119379 7 Cl s 126 0.101727 5 C s
Vector 18 Occ=2.000000D+00 E=-8.662889D-01
MO Center= -1.0D+00, -5.8D-01, 3.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.483364 7 Cl s 178 -0.272520 7 Cl s
35 -0.204620 2 C s 64 -0.202664 3 C s
180 0.199384 7 Cl s 6 -0.163527 1 C s
177 -0.151035 7 Cl s 196 0.139787 7 Cl s
122 0.087536 5 C s 43 -0.084741 2 C s
Vector 19 Occ=2.000000D+00 E=-7.994851D-01
MO Center= -5.7D-01, 5.3D-01, -9.1D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.264373 6 C s 64 -0.255938 3 C s
6 0.254033 1 C s 93 -0.210506 4 C s
155 0.102880 6 C s 147 -0.098992 6 C s
60 0.095352 3 C s 2 -0.092910 1 C s
68 -0.090473 3 C s 217 -0.090271 8 C s
Vector 20 Occ=2.000000D+00 E=-7.682820D-01
MO Center= -7.6D-01, -3.2D-03, 1.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.343790 7 Cl s 35 0.270717 2 C s
122 -0.230573 5 C s 93 -0.211449 4 C s
178 -0.191347 7 Cl s 180 0.156306 7 Cl s
151 -0.121468 6 C s 6 0.115271 1 C s
196 0.109550 7 Cl s 97 -0.106271 4 C s
Vector 21 Occ=2.000000D+00 E=-6.796494D-01
MO Center= 3.0D-01, 5.9D-01, 3.8D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.248639 8 C s 151 0.227663 6 C s
93 -0.170569 4 C s 64 0.152847 3 C s
246 -0.126696 9 O s 35 -0.121122 2 C s
250 -0.118051 9 O s 123 -0.109799 5 C px
65 0.106163 3 C px 275 -0.098310 10 O s
Vector 22 Occ=2.000000D+00 E=-6.410294D-01
MO Center= -5.6D-01, 6.3D-01, 1.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.243258 1 C s 122 -0.196338 5 C s
35 -0.183999 2 C s 93 0.169674 4 C s
153 0.139722 6 C py 179 0.128268 7 Cl s
66 -0.121596 3 C py 300 0.105813 11 H s
149 0.099210 6 C py 10 0.096879 1 C s
Vector 23 Occ=2.000000D+00 E=-6.331488D-01
MO Center= 1.8D+00, 1.1D+00, 2.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.236908 10 O py 273 0.161641 10 O py
278 0.155241 10 O pz 281 0.152678 10 O py
340 0.149890 15 H s 217 -0.138163 8 C s
122 -0.131213 5 C s 339 0.126365 15 H s
72 -0.124306 3 C s 218 -0.116923 8 C px
Vector 24 Occ=2.000000D+00 E=-5.751621D-01
MO Center= 1.5D-02, 5.2D-01, 5.9D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.160052 3 C px 179 -0.151984 7 Cl s
37 0.145066 2 C py 122 0.138128 5 C s
217 0.129764 8 C s 95 -0.124899 4 C py
310 0.120372 12 H s 64 -0.113579 3 C s
61 0.110512 3 C px 180 -0.110709 7 Cl s
Vector 25 Occ=2.000000D+00 E=-5.275381D-01
MO Center= -5.0D-01, 4.6D-01, 6.0D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.176996 6 C px 330 -0.149980 14 H s
217 0.137073 8 C s 148 0.126195 6 C px
6 0.125217 1 C s 122 0.125003 5 C s
329 -0.123238 14 H s 93 -0.113610 4 C s
151 -0.110130 6 C s 35 -0.101861 2 C s
Vector 26 Occ=2.000000D+00 E=-5.117050D-01
MO Center= -3.2D-01, 4.6D-01, -1.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.170215 6 C py 66 0.165990 3 C py
123 0.161535 5 C px 36 0.150799 2 C px
7 -0.144817 1 C px 94 -0.140549 4 C px
149 0.118067 6 C py 62 0.117154 3 C py
119 0.114240 5 C px 32 0.106166 2 C px
Vector 27 Occ=2.000000D+00 E=-4.783914D-01
MO Center= -8.2D-01, 3.3D-01, 1.4D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.190503 7 Cl py 8 0.158306 1 C py
64 0.151659 3 C s 182 -0.133244 7 Cl py
151 -0.122271 6 C s 300 0.122397 11 H s
95 0.114814 4 C py 299 0.115326 11 H s
4 0.111284 1 C py 180 -0.108182 7 Cl s
Vector 28 Occ=2.000000D+00 E=-4.728794D-01
MO Center= 2.3D+00, 5.1D-01, -1.5D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 -0.217470 8 C pz 14 0.199859 1 C s
248 0.180920 9 O py 250 -0.165135 9 O s
216 -0.148050 8 C pz 246 -0.148272 9 O s
277 0.138475 10 O py 252 0.132842 9 O py
244 0.127359 9 O py 247 -0.127175 9 O px
Vector 29 Occ=2.000000D+00 E=-4.619132D-01
MO Center= -4.9D-01, 7.5D-03, -1.7D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.190412 7 Cl py 124 -0.153429 5 C py
37 -0.137670 2 C py 95 -0.132009 4 C py
182 -0.129944 7 Cl py 190 0.124034 7 Cl px
180 -0.119471 7 Cl s 320 0.118123 13 H s
300 -0.114427 11 H s 8 -0.112510 1 C py
Vector 30 Occ=2.000000D+00 E=-4.599636D-01
MO Center= 2.0D+00, 2.2D-01, -2.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.216447 1 C s 250 0.203245 9 O s
249 -0.197977 9 O pz 219 0.177350 8 C py
246 0.161275 9 O s 278 -0.152884 10 O pz
253 -0.145815 9 O pz 245 -0.138497 9 O pz
225 -0.134150 8 C s 282 -0.127602 10 O pz
Vector 31 Occ=2.000000D+00 E=-4.231755D-01
MO Center= 2.1D-01, 5.7D-01, 8.8D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 0.183143 10 O px 130 0.161586 5 C s
280 0.144956 10 O px 225 0.139737 8 C s
192 -0.129307 7 Cl pz 125 -0.128481 5 C pz
272 0.127108 10 O px 14 -0.115487 1 C s
279 0.115359 10 O s 152 0.109770 6 C px
Vector 32 Occ=2.000000D+00 E=-4.206497D-01
MO Center= -3.7D-01, 4.0D-01, 9.2D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 -0.170171 10 O px 72 0.155504 3 C s
192 -0.152385 7 Cl pz 125 -0.150904 5 C pz
280 -0.131579 10 O px 152 -0.126791 6 C px
272 -0.117892 10 O px 279 -0.116347 10 O s
130 -0.115113 5 C s 154 -0.105471 6 C pz
Vector 33 Occ=2.000000D+00 E=-3.975034D-01
MO Center= 6.2D-01, 4.5D-01, 2.2D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 0.187748 10 O px 218 -0.157462 8 C px
280 0.148606 10 O px 248 -0.143150 9 O py
279 0.139838 10 O s 94 -0.135631 4 C px
272 0.131145 10 O px 123 0.130332 5 C px
130 0.126907 5 C s 72 -0.118300 3 C s
Vector 34 Occ=2.000000D+00 E=-3.928793D-01
MO Center= -5.7D-01, 2.6D-01, 1.3D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.178763 3 C py 191 -0.170729 7 Cl py
95 -0.166019 4 C py 153 -0.146105 6 C py
37 -0.145242 2 C py 8 0.141335 1 C py
62 0.125877 3 C py 190 -0.125874 7 Cl px
124 0.125009 5 C py 182 0.118315 7 Cl py
Vector 35 Occ=2.000000D+00 E=-3.592571D-01
MO Center= -9.7D-01, -6.3D-01, 6.6D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.404611 7 Cl pz 183 -0.250569 7 Cl pz
195 0.246150 7 Cl pz 72 0.197544 3 C s
189 0.187833 7 Cl pz 38 -0.157869 2 C pz
67 -0.126498 3 C pz 9 -0.120375 1 C pz
42 -0.118795 2 C pz 34 -0.103670 2 C pz
Vector 36 Occ=2.000000D+00 E=-3.414112D-01
MO Center= 2.5D+00, 7.4D-01, -6.4D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.867206 3 C s 14 -0.499932 1 C s
130 -0.357135 5 C s 44 -0.322413 2 C px
278 0.261604 10 O pz 249 -0.250475 9 O pz
282 0.240286 10 O pz 253 -0.209737 9 O pz
102 -0.205085 4 C px 274 0.178964 10 O pz
Vector 37 Occ=2.000000D+00 E=-3.326274D-01
MO Center= -1.9D+00, -2.1D+00, 8.0D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.486502 7 Cl px 193 0.327608 7 Cl px
181 -0.304509 7 Cl px 191 -0.242258 7 Cl py
187 0.231987 7 Cl px 14 -0.227188 1 C s
194 -0.163123 7 Cl py 182 0.151931 7 Cl py
72 0.147443 3 C s 97 -0.121628 4 C s
Vector 38 Occ=2.000000D+00 E=-3.047385D-01
MO Center= 1.4D+00, 2.5D-01, -2.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.253900 9 O px 251 0.229698 9 O px
243 0.175732 9 O px 248 0.170356 9 O py
252 0.147923 9 O py 9 -0.125618 1 C pz
154 -0.123913 6 C pz 130 -0.119641 5 C s
244 0.118616 9 O py 67 0.113499 3 C pz
Vector 39 Occ=2.000000D+00 E=-2.892529D-01
MO Center= 7.4D-01, 2.6D-01, -2.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.230964 9 O px 251 0.210655 9 O px
67 -0.170367 3 C pz 243 0.159900 9 O px
154 0.158924 6 C pz 96 -0.156378 4 C pz
9 0.149135 1 C pz 158 0.130629 6 C pz
249 0.130120 9 O pz 71 -0.129109 3 C pz
Vector 40 Occ=2.000000D+00 E=-2.776203D-01
MO Center= -1.0D+00, -3.6D-01, 3.2D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.323912 7 Cl pz 195 0.234809 7 Cl pz
125 -0.200771 5 C pz 38 0.198522 2 C pz
183 -0.197453 7 Cl pz 42 0.176483 2 C pz
129 -0.166881 5 C pz 189 0.151814 7 Cl pz
96 -0.142407 4 C pz 34 0.131341 2 C pz
Vector 41 Occ=0.000000D+00 E=-7.578321D-02
MO Center= 2.1D-01, 4.6D-01, -5.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.379703 3 C pz 162 0.304859 6 C pz
158 0.283033 6 C pz 71 0.256871 3 C pz
72 0.237992 3 C s 46 -0.217885 2 C pz
130 -0.214071 5 C s 154 0.204466 6 C pz
67 0.196721 3 C pz 224 0.194674 8 C pz
Vector 42 Occ=0.000000D+00 E=-5.181158D-02
MO Center= -5.9D-01, 5.0D-01, 5.8D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -0.437878 2 C pz 17 0.419287 1 C pz
133 -0.388678 5 C pz 104 0.332823 4 C pz
13 0.315272 1 C pz 129 -0.315513 5 C pz
42 -0.296660 2 C pz 100 0.293846 4 C pz
341 -0.246947 15 H s 283 0.226524 10 O s
Vector 43 Occ=0.000000D+00 E=-2.674676D-02
MO Center= 1.4D-01, 2.6D+00, 5.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 -1.524246 11 H s 225 1.463390 8 C s
312 -1.292141 12 H s 132 1.186196 5 C py
43 1.167127 2 C s 15 -1.091903 1 C px
73 -1.087845 3 C px 130 0.869293 5 C s
72 -0.807158 3 C s 196 0.797725 7 Cl s
Vector 44 Occ=0.000000D+00 E=-7.191516D-03
MO Center= -1.4D+00, 9.0D-01, 3.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.490822 5 C s 196 -2.216043 7 Cl s
332 -1.829833 14 H s 302 -1.669589 11 H s
72 -1.381933 3 C s 45 -1.196676 2 C py
160 -1.192404 6 C px 312 1.173748 12 H s
16 0.889181 1 C py 132 -0.874572 5 C py
Vector 45 Occ=0.000000D+00 E=-6.555555D-04
MO Center= -2.2D+00, -1.2D+00, 4.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 5.382336 7 Cl s 132 4.451848 5 C py
72 -2.873387 3 C s 160 -2.177352 6 C px
332 -2.125684 14 H s 131 2.103105 5 C px
225 2.090795 8 C s 198 1.534009 7 Cl py
16 1.522285 1 C py 302 -1.400974 11 H s
Vector 46 Occ=0.000000D+00 E= 8.063470D-03
MO Center= -5.6D-01, 4.4D-01, 2.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.287992 5 C s 14 -3.449244 1 C s
72 -3.280470 3 C s 322 -2.852658 13 H s
132 2.475184 5 C py 225 2.394913 8 C s
312 2.095103 12 H s 102 2.077515 4 C px
302 2.057725 11 H s 196 1.945879 7 Cl s
Vector 47 Occ=0.000000D+00 E= 1.720648D-02
MO Center= 6.0D-01, 3.6D-01, -1.4D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.116711 5 C s 14 -2.515539 1 C s
322 -1.255028 13 H s 74 1.022396 3 C py
103 -0.994907 4 C py 161 0.880528 6 C py
302 0.866947 11 H s 102 0.788866 4 C px
162 0.665471 6 C pz 72 -0.648138 3 C s
Vector 48 Occ=0.000000D+00 E= 2.331745D-02
MO Center= -3.1D-01, 5.9D-01, -2.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -7.150032 3 C s 14 7.033539 1 C s
103 3.618113 4 C py 322 3.605839 13 H s
332 -3.607956 14 H s 132 -3.304043 5 C py
312 3.130563 12 H s 160 -3.091655 6 C px
45 -2.627037 2 C py 196 -2.605301 7 Cl s
Vector 49 Occ=0.000000D+00 E= 3.230761D-02
MO Center= -1.2D+00, 1.4D+00, 2.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 5.321260 11 H s 312 -4.340194 12 H s
332 -3.762512 14 H s 16 -3.565802 1 C py
15 3.109107 1 C px 103 2.652489 4 C py
160 -2.643182 6 C px 322 2.550512 13 H s
45 2.472233 2 C py 14 2.274578 1 C s
Vector 50 Occ=0.000000D+00 E= 4.224719D-02
MO Center= -3.8D-01, -6.5D-02, -6.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.824571 3 C s 130 -4.581062 5 C s
132 2.799330 5 C py 14 -2.575147 1 C s
15 -2.529731 1 C px 196 2.232363 7 Cl s
102 -2.035983 4 C px 161 -1.871499 6 C py
73 -1.560735 3 C px 159 -1.556598 6 C s
Vector 51 Occ=0.000000D+00 E= 4.565918D-02
MO Center= 8.0D-02, 4.5D-01, 5.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 5.148551 7 Cl s 132 4.038436 5 C py
312 -3.660782 12 H s 130 -2.944679 5 C s
45 2.594328 2 C py 131 2.535493 5 C px
159 -2.337097 6 C s 225 2.264424 8 C s
322 1.794511 13 H s 73 -1.716883 3 C px
Vector 52 Occ=0.000000D+00 E= 6.049697D-02
MO Center= -3.9D-01, -1.6D-01, -2.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.570311 3 C s 312 -3.143984 12 H s
16 -2.704528 1 C py 130 -2.705815 5 C s
45 2.506775 2 C py 302 2.423904 11 H s
43 2.142230 2 C s 196 -2.118536 7 Cl s
342 1.858780 15 H s 132 -1.823452 5 C py
Vector 53 Occ=0.000000D+00 E= 7.208069D-02
MO Center= 3.3D-01, 8.2D-01, 1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.864218 3 C s 225 -6.780112 8 C s
132 -4.718458 5 C py 196 -4.093852 7 Cl s
159 3.899061 6 C s 130 -3.862641 5 C s
131 -2.925532 5 C px 226 2.425219 8 C px
302 2.314252 11 H s 74 -2.300726 3 C py
Vector 54 Occ=0.000000D+00 E= 7.363496D-02
MO Center= 2.5D-01, 1.3D-01, 3.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.404187 3 C s 196 -6.605983 7 Cl s
225 -5.775608 8 C s 132 -5.011920 5 C py
159 4.831502 6 C s 14 -3.917563 1 C s
131 -3.868736 5 C px 226 2.676969 8 C px
101 2.659011 4 C s 15 2.404407 1 C px
Vector 55 Occ=0.000000D+00 E= 7.940705D-02
MO Center= -1.9D-01, -1.8D-01, 4.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.602896 3 C s 225 -11.065749 8 C s
159 10.280282 6 C s 43 -8.506046 2 C s
73 6.609047 3 C px 16 5.632623 1 C py
130 -5.175286 5 C s 14 -4.658407 1 C s
15 4.625915 1 C px 102 -4.481925 4 C px
Vector 56 Occ=0.000000D+00 E= 8.472194D-02
MO Center= 2.3D-01, 1.5D+00, 4.3D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 10.803588 8 C s 14 9.612278 1 C s
43 9.075381 2 C s 72 -7.942893 3 C s
161 -7.187704 6 C py 159 -6.815396 6 C s
312 -4.697121 12 H s 15 -4.473933 1 C px
16 -3.717857 1 C py 131 3.725338 5 C px
Vector 57 Occ=0.000000D+00 E= 9.212607D-02
MO Center= 3.5D-01, 6.2D-02, -1.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.058895 5 C s 225 10.850073 8 C s
72 -10.675516 3 C s 159 -6.800068 6 C s
14 -6.584310 1 C s 73 -5.134386 3 C px
102 4.767301 4 C px 312 4.041598 12 H s
44 -3.955742 2 C px 74 3.142056 3 C py
Vector 58 Occ=0.000000D+00 E= 9.732835D-02
MO Center= 3.7D-01, 7.4D-01, -1.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 12.308065 8 C s 159 -9.027678 6 C s
72 -8.550471 3 C s 44 -5.892745 2 C px
226 -5.587886 8 C px 16 -4.005052 1 C py
131 3.960059 5 C px 302 3.471919 11 H s
161 -3.446305 6 C py 43 3.235987 2 C s
Vector 59 Occ=0.000000D+00 E= 1.015815D-01
MO Center= -1.9D+00, 2.2D+00, 1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 8.569018 11 H s 16 -7.485234 1 C py
130 -6.732670 5 C s 132 -5.961887 5 C py
225 -5.680106 8 C s 14 5.577281 1 C s
73 5.268980 3 C px 15 5.189732 1 C px
74 -5.054681 3 C py 44 3.926490 2 C px
Vector 60 Occ=0.000000D+00 E= 1.095593D-01
MO Center= -4.7D-01, 1.2D+00, -7.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -17.017852 5 C s 72 16.743390 3 C s
312 -8.411011 12 H s 225 -8.081705 8 C s
45 7.286454 2 C py 196 7.211365 7 Cl s
160 5.821508 6 C px 102 -5.033143 4 C px
132 5.018123 5 C py 332 4.518723 14 H s
Vector 61 Occ=0.000000D+00 E= 1.120474D-01
MO Center= -9.7D-01, -1.1D-01, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.363025 3 C s 130 -15.508356 5 C s
225 -10.440266 8 C s 160 5.796320 6 C px
159 5.723608 6 C s 332 5.329744 14 H s
103 -4.204452 4 C py 226 3.421669 8 C px
196 3.360713 7 Cl s 73 3.084978 3 C px
Vector 62 Occ=0.000000D+00 E= 1.180168D-01
MO Center= -1.1D+00, -1.6D-01, 1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.606411 3 C s 162 3.017059 6 C pz
225 -2.759713 8 C s 130 -2.700948 5 C s
160 2.198090 6 C px 17 -2.186402 1 C pz
332 1.907589 14 H s 75 -1.823434 3 C pz
159 1.660723 6 C s 131 -1.634124 5 C px
Vector 63 Occ=0.000000D+00 E= 1.213347D-01
MO Center= -2.1D+00, -6.0D-01, 1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.176808 1 C s 130 -17.718814 5 C s
196 10.629247 7 Cl s 72 -9.586796 3 C s
161 -9.255685 6 C py 131 9.161367 5 C px
160 -8.877081 6 C px 332 -7.072988 14 H s
132 4.692689 5 C py 74 -4.261387 3 C py
Vector 64 Occ=0.000000D+00 E= 1.218225D-01
MO Center= -1.9D-03, 1.3D-01, -8.5D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.381811 1 C s 72 -18.943827 3 C s
44 9.293685 2 C px 15 8.139949 1 C px
159 8.173373 6 C s 225 -8.028095 8 C s
103 7.453115 4 C py 73 6.712829 3 C px
160 -6.193811 6 C px 332 -6.121286 14 H s
Vector 65 Occ=0.000000D+00 E= 1.250305D-01
MO Center= -4.1D-01, -1.7D-01, -4.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 7.508319 8 C s 159 -4.203487 6 C s
72 -4.087676 3 C s 75 -3.517916 3 C pz
160 -3.470513 6 C px 44 -3.328703 2 C px
132 3.304511 5 C py 196 3.078561 7 Cl s
73 -2.717079 3 C px 133 -2.605510 5 C pz
Vector 66 Occ=0.000000D+00 E= 1.270675D-01
MO Center= -9.0D-01, -5.6D-01, 1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.262626 1 C s 72 -6.050205 3 C s
130 -5.602856 5 C s 103 -3.785618 4 C py
161 -3.121116 6 C py 44 2.805974 2 C px
16 -2.434423 1 C py 196 2.136288 7 Cl s
102 2.110652 4 C px 131 2.097714 5 C px
Vector 67 Occ=0.000000D+00 E= 1.318356D-01
MO Center= 4.8D-01, -1.2D+00, -9.7D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.883419 1 C s 130 -13.559342 5 C s
72 -12.677464 3 C s 103 11.501966 4 C py
322 11.014414 13 H s 132 -8.399060 5 C py
74 -7.048479 3 C py 44 6.849064 2 C px
73 5.843969 3 C px 225 -5.779500 8 C s
Vector 68 Occ=0.000000D+00 E= 1.442058D-01
MO Center= 4.9D-01, 8.3D-01, -2.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.026182 5 C s 16 9.510958 1 C py
312 8.634249 12 H s 43 -8.256962 2 C s
14 -8.182378 1 C s 45 -7.563238 2 C py
161 7.496555 6 C py 302 -6.574383 11 H s
225 -5.262750 8 C s 159 5.195550 6 C s
Vector 69 Occ=0.000000D+00 E= 1.553716D-01
MO Center= 2.7D-01, 3.9D-01, -3.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 24.863732 3 C s 130 -20.912795 5 C s
103 -7.510276 4 C py 225 -7.443835 8 C s
15 -7.367285 1 C px 196 5.715497 7 Cl s
102 -4.861162 4 C px 160 4.350100 6 C px
302 -4.262882 11 H s 73 -4.206748 3 C px
Vector 70 Occ=0.000000D+00 E= 1.592580D-01
MO Center= -8.4D-01, 4.3D-01, 9.7D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -12.433335 8 C s 72 11.547196 3 C s
159 10.336645 6 C s 15 9.914638 1 C px
161 9.163572 6 C py 14 -7.871443 1 C s
302 7.463118 11 H s 312 -5.981689 12 H s
45 5.500095 2 C py 132 -5.396776 5 C py
Vector 71 Occ=0.000000D+00 E= 1.603608D-01
MO Center= 2.7D-02, 7.2D-01, 3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 29.346007 5 C s 14 -14.556836 1 C s
16 12.511297 1 C py 161 11.182792 6 C py
43 -10.365325 2 C s 159 9.197332 6 C s
102 8.659376 4 C px 72 -7.622168 3 C s
15 7.225010 1 C px 45 -6.771733 2 C py
Vector 72 Occ=0.000000D+00 E= 1.717816D-01
MO Center= -7.0D-01, 1.6D-01, -4.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 31.589492 5 C s 14 -28.698985 1 C s
161 13.554198 6 C py 225 12.691417 8 C s
44 -9.873423 2 C px 131 -8.277985 5 C px
196 -8.226423 7 Cl s 159 -7.518888 6 C s
73 -6.751596 3 C px 74 6.734089 3 C py
Vector 73 Occ=0.000000D+00 E= 1.764004D-01
MO Center= -2.4D-01, 9.3D-01, -2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.967320 5 C s 225 -13.821881 8 C s
159 12.356346 6 C s 15 9.559695 1 C px
44 9.415701 2 C px 72 -9.193230 3 C s
43 -8.715063 2 C s 16 7.582319 1 C py
75 6.817583 3 C pz 46 -6.321969 2 C pz
Vector 74 Occ=0.000000D+00 E= 1.809621D-01
MO Center= -4.3D-01, 1.0D-01, 1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 24.035086 5 C s 72 -17.978400 3 C s
133 7.613661 5 C pz 14 -7.047298 1 C s
161 6.672787 6 C py 102 6.417387 4 C px
225 6.261328 8 C s 162 -5.258091 6 C pz
74 4.998342 3 C py 104 -4.422638 4 C pz
Vector 75 Occ=0.000000D+00 E= 1.906330D-01
MO Center= -1.4D-01, 1.1D+00, 2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 53.985709 3 C s 14 -27.680513 1 C s
130 -27.399711 5 C s 102 -16.392920 4 C px
44 -14.416727 2 C px 103 -11.151109 4 C py
132 10.405632 5 C py 45 8.938187 2 C py
196 7.265128 7 Cl s 15 -6.764493 1 C px
Vector 76 Occ=0.000000D+00 E= 1.991959D-01
MO Center= -3.5D-02, 3.7D-01, -3.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 59.016025 3 C s 14 -41.957074 1 C s
131 -19.674643 5 C px 225 -13.437386 8 C s
196 -13.299597 7 Cl s 44 -12.565318 2 C px
103 -9.031183 4 C py 161 8.620421 6 C py
160 8.532981 6 C px 130 -6.997351 5 C s
Vector 77 Occ=0.000000D+00 E= 2.007655D-01
MO Center= -5.6D-01, 2.1D-01, 1.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 44.247737 1 C s 130 -27.835511 5 C s
132 -25.966948 5 C py 225 -22.319722 8 C s
196 -20.284499 7 Cl s 73 17.507362 3 C px
159 14.359939 6 C s 74 -12.279671 3 C py
102 -8.411657 4 C px 161 -8.101029 6 C py
Vector 78 Occ=0.000000D+00 E= 2.088531D-01
MO Center= 9.5D-01, 6.7D-01, 1.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.168756 1 C s 130 -18.745611 5 C s
43 15.024563 2 C s 161 -13.084024 6 C py
16 -9.921365 1 C py 15 -9.806479 1 C px
159 -9.193163 6 C s 132 -8.582312 5 C py
74 -7.918083 3 C py 196 -7.669085 7 Cl s
Vector 79 Occ=0.000000D+00 E= 2.155679D-01
MO Center= -7.1D-01, 7.0D-01, -3.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -31.898732 5 C s 72 29.542494 3 C s
159 -27.282684 6 C s 43 26.983938 2 C s
15 -25.238481 1 C px 73 -21.038177 3 C px
225 16.870914 8 C s 161 -15.802716 6 C py
16 -14.280978 1 C py 44 -13.144510 2 C px
Vector 80 Occ=0.000000D+00 E= 2.386974D-01
MO Center= 4.7D-01, 1.3D+00, -8.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 58.549748 8 C s 72 -50.862922 3 C s
159 -49.892179 6 C s 43 31.972879 2 C s
73 -23.515618 3 C px 16 -20.413170 1 C py
15 -18.797020 1 C px 161 -18.595064 6 C py
44 -18.032009 2 C px 226 -13.501122 8 C px
Vector 81 Occ=0.000000D+00 E= 2.446595D-01
MO Center= -9.5D-01, 1.2D-01, -1.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 29.433716 1 C s 196 -20.697875 7 Cl s
43 18.226135 2 C s 161 -18.203599 6 C py
72 -15.471592 3 C s 132 -11.956249 5 C py
225 9.415726 8 C s 15 -8.146098 1 C px
159 -6.994869 6 C s 16 -6.682106 1 C py
Vector 82 Occ=0.000000D+00 E= 2.489445D-01
MO Center= -8.8D-02, 8.4D-02, -4.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 46.899381 5 C s 14 -27.200275 1 C s
225 26.634565 8 C s 72 -21.026680 3 C s
159 -17.645259 6 C s 196 -17.031186 7 Cl s
73 -16.374302 3 C px 102 13.540646 4 C px
44 -12.482707 2 C px 74 12.109178 3 C py
Vector 83 Occ=0.000000D+00 E= 2.550152D-01
MO Center= -4.5D-02, 3.5D-01, -1.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 35.172062 8 C s 159 -30.228540 6 C s
43 19.314061 2 C s 15 -18.815736 1 C px
161 -15.496745 6 C py 73 -14.250979 3 C px
72 -13.690326 3 C s 44 -11.729468 2 C px
226 -8.660450 8 C px 45 7.400178 2 C py
Vector 84 Occ=0.000000D+00 E= 2.624636D-01
MO Center= 5.5D-01, 6.3D-02, -1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 29.252592 1 C s 130 -18.772727 5 C s
72 -10.507201 3 C s 44 9.648638 2 C px
103 9.283994 4 C py 225 -8.871532 8 C s
161 -7.533307 6 C py 73 7.079058 3 C px
322 6.340417 13 H s 74 -6.142504 3 C py
Vector 85 Occ=0.000000D+00 E= 2.632109D-01
MO Center= -2.5D-01, 8.7D-01, 1.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 52.937724 3 C s 130 -32.098674 5 C s
14 -18.456042 1 C s 15 -14.324822 1 C px
160 13.939172 6 C px 45 12.330006 2 C py
103 -11.934298 4 C py 131 -11.389551 5 C px
102 -9.791742 4 C px 16 -9.393519 1 C py
Vector 86 Occ=0.000000D+00 E= 2.734725D-01
MO Center= 1.5D+00, 8.6D-01, 2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 24.192127 3 C s 159 -20.264179 6 C s
14 -17.653462 1 C s 15 -16.990806 1 C px
225 16.463951 8 C s 44 -16.251438 2 C px
43 15.994565 2 C s 73 -14.931754 3 C px
130 -12.869082 5 C s 196 -8.295352 7 Cl s
Vector 87 Occ=0.000000D+00 E= 2.844835D-01
MO Center= 2.4D+00, 3.4D-02, -8.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.876526 6 C s 225 -16.343167 8 C s
15 13.862407 1 C px 44 11.961728 2 C px
43 -11.173957 2 C s 73 9.626989 3 C px
14 7.782804 1 C s 196 7.357763 7 Cl s
161 7.134167 6 C py 72 -6.514926 3 C s
Vector 88 Occ=0.000000D+00 E= 2.927929D-01
MO Center= 5.2D-01, 1.3D+00, -4.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.749688 1 C s 72 -23.492078 3 C s
16 -14.650441 1 C py 130 -11.950493 5 C s
74 -10.096380 3 C py 302 8.453630 11 H s
131 8.137833 5 C px 43 8.039912 2 C s
161 -7.769330 6 C py 103 7.136553 4 C py
Vector 89 Occ=0.000000D+00 E= 2.975539D-01
MO Center= 1.3D+00, 8.6D-01, 5.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 42.169983 3 C s 14 -34.629590 1 C s
44 -16.279107 2 C px 45 13.641994 2 C py
131 -10.462340 5 C px 130 -9.254844 5 C s
16 -8.032879 1 C py 160 8.024668 6 C px
103 -7.940423 4 C py 225 7.166199 8 C s
Vector 90 Occ=0.000000D+00 E= 3.041469D-01
MO Center= 2.2D+00, 5.7D-01, -5.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 24.744710 3 C s 14 -14.950760 1 C s
131 -7.985839 5 C px 225 -7.976743 8 C s
160 7.672778 6 C px 15 -4.575446 1 C px
227 4.496929 8 C py 45 4.472566 2 C py
161 4.067135 6 C py 332 3.927975 14 H s
Vector 91 Occ=0.000000D+00 E= 3.109414D-01
MO Center= 1.9D+00, 2.2D-01, -2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 15.412857 5 C s 72 -10.335336 3 C s
73 -9.978354 3 C px 196 -6.032490 7 Cl s
225 5.404364 8 C s 16 5.322324 1 C py
102 5.212326 4 C px 159 -4.948228 6 C s
45 -4.442670 2 C py 43 3.966002 2 C s
Vector 92 Occ=0.000000D+00 E= 3.160554D-01
MO Center= 2.4D-01, 3.0D-01, -4.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 21.536533 2 C px 225 -21.235972 8 C s
14 21.003929 1 C s 72 -19.875755 3 C s
159 17.419320 6 C s 103 13.912536 4 C py
43 -13.617733 2 C s 73 10.920160 3 C px
196 10.454572 7 Cl s 15 9.497364 1 C px
Vector 93 Occ=0.000000D+00 E= 3.227725D-01
MO Center= 7.1D-02, 3.0D-01, -2.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 21.320238 8 C s 159 -18.267444 6 C s
130 -17.808851 5 C s 43 16.837407 2 C s
44 -16.697990 2 C px 72 13.934579 3 C s
16 -12.974554 1 C py 160 -11.878523 6 C px
102 -11.675335 4 C px 15 -9.983373 1 C px
Vector 94 Occ=0.000000D+00 E= 3.370476D-01
MO Center= 1.8D+00, 5.7D-01, -1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -31.602806 5 C s 72 29.541386 3 C s
102 -16.936325 4 C px 73 16.210458 3 C px
225 -15.437371 8 C s 159 13.027723 6 C s
43 -8.962564 2 C s 196 8.348633 7 Cl s
283 -8.383045 10 O s 160 7.579172 6 C px
Vector 95 Occ=0.000000D+00 E= 3.432260D-01
MO Center= 3.9D-01, 4.4D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.992342 1 C s 130 -13.570052 5 C s
225 -12.450619 8 C s 15 11.710703 1 C px
16 -10.868172 1 C py 103 10.254475 4 C py
74 -9.664742 3 C py 72 -9.469556 3 C s
132 -8.876271 5 C py 283 8.871317 10 O s
Vector 96 Occ=0.000000D+00 E= 3.611545D-01
MO Center= 1.1D+00, -2.8D-02, -1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.758590 3 C s 159 7.041316 6 C s
73 6.811332 3 C px 102 -6.754543 4 C px
283 -6.565800 10 O s 43 -6.371817 2 C s
15 5.850443 1 C px 225 -5.188425 8 C s
254 5.206407 9 O s 161 5.035638 6 C py
Vector 97 Occ=0.000000D+00 E= 3.807570D-01
MO Center= 4.3D-01, -3.7D-02, -7.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.691806 3 C s 130 -16.593981 5 C s
14 -15.482412 1 C s 15 -13.595837 1 C px
44 -10.571442 2 C px 103 -8.786468 4 C py
43 8.526765 2 C s 159 -8.220775 6 C s
73 -7.270157 3 C px 131 -6.838014 5 C px
Vector 98 Occ=0.000000D+00 E= 3.985506D-01
MO Center= -2.5D-01, 8.2D-01, 2.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.526931 1 C s 73 10.843445 3 C px
132 -6.552205 5 C py 72 -6.439518 3 C s
39 6.354534 2 C s 283 -6.258468 10 O s
159 5.889072 6 C s 15 5.020833 1 C px
225 -4.969265 8 C s 130 -4.788153 5 C s
Vector 99 Occ=0.000000D+00 E= 4.080497D-01
MO Center= -7.0D-01, -4.3D-01, 4.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.289097 3 C s 225 -13.797743 8 C s
130 -12.073336 5 C s 159 9.024070 6 C s
73 5.667397 3 C px 102 -5.469451 4 C px
39 -4.730237 2 C s 43 -4.522708 2 C s
221 3.871202 8 C s 254 -3.620909 9 O s
Vector 100 Occ=0.000000D+00 E= 4.122601D-01
MO Center= 4.6D-01, -4.4D-02, -1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.703437 3 C s 130 -15.989049 5 C s
102 -7.651838 4 C px 225 -6.089692 8 C s
221 -4.664521 8 C s 103 -4.342291 4 C py
159 4.012971 6 C s 254 3.864766 9 O s
68 3.741469 3 C s 97 3.583170 4 C s
Vector 101 Occ=0.000000D+00 E= 4.160454D-01
MO Center= -1.4D+00, -1.4D+00, -1.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.430563 5 C s 16 5.160356 1 C py
126 -5.132599 5 C s 74 4.775330 3 C py
14 -3.840656 1 C s 72 -3.846621 3 C s
45 -3.214685 2 C py 254 2.680267 9 O s
75 2.575147 3 C pz 132 2.404351 5 C py
Vector 102 Occ=0.000000D+00 E= 4.271915D-01
MO Center= -7.7D-01, 8.8D-02, 3.6D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.823529 1 C s 72 -14.133206 3 C s
225 12.405381 8 C s 43 9.607284 2 C s
159 -8.705412 6 C s 161 -8.066447 6 C py
16 -6.348401 1 C py 130 -5.793668 5 C s
97 5.757878 4 C s 160 -5.710316 6 C px
Vector 103 Occ=0.000000D+00 E= 4.379514D-01
MO Center= -3.7D-01, -4.3D-01, -6.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.818680 3 C s 102 -5.391615 4 C px
103 -5.293818 4 C py 196 -4.714421 7 Cl s
159 3.701316 6 C s 73 3.028403 3 C px
70 2.980729 3 C py 227 -2.966940 8 C py
10 2.935491 1 C s 74 2.893059 3 C py
Vector 104 Occ=0.000000D+00 E= 4.427298D-01
MO Center= -1.4D+00, -1.3D+00, 1.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.504528 3 C s 130 -4.979229 5 C s
14 -4.211002 1 C s 126 2.808484 5 C s
44 -2.747611 2 C px 103 -2.634535 4 C py
254 -2.333876 9 O s 131 -2.289000 5 C px
10 2.154218 1 C s 45 1.966923 2 C py
Vector 105 Occ=0.000000D+00 E= 4.452235D-01
MO Center= -1.4D+00, -1.0D+00, 1.4D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.204679 6 C s 225 -10.796336 8 C s
43 -9.945329 2 C s 73 8.918211 3 C px
15 5.828572 1 C px 161 5.531118 6 C py
45 -5.007454 2 C py 16 4.883903 1 C py
72 4.565919 3 C s 130 3.656544 5 C s
Vector 106 Occ=0.000000D+00 E= 4.540225D-01
MO Center= -8.9D-01, 2.3D-01, 7.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.759837 3 C s 73 -11.817959 3 C px
43 10.465588 2 C s 159 -9.731305 6 C s
14 -7.802854 1 C s 15 -6.348666 1 C px
45 5.836087 2 C py 39 -5.471552 2 C s
225 5.085325 8 C s 130 -4.718534 5 C s
Vector 107 Occ=0.000000D+00 E= 4.638599D-01
MO Center= -6.7D-01, -8.3D-01, 1.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.107105 5 C s 72 -16.016264 3 C s
97 10.877462 4 C s 196 -10.056843 7 Cl s
132 -8.967775 5 C py 14 -8.463819 1 C s
161 8.027299 6 C py 103 7.398645 4 C py
102 7.322860 4 C px 131 -6.508594 5 C px
Vector 108 Occ=0.000000D+00 E= 4.715720D-01
MO Center= -8.6D-01, 2.3D-01, -1.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 24.452741 3 C s 130 -14.488089 5 C s
225 -8.966958 8 C s 14 -8.841570 1 C s
159 6.739025 6 C s 102 -6.499905 4 C px
155 -6.364626 6 C s 10 5.582790 1 C s
132 5.442095 5 C py 196 5.289305 7 Cl s
Vector 109 Occ=0.000000D+00 E= 4.826598D-01
MO Center= -1.0D+00, -1.6D-01, 1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.770330 5 C s 159 10.302251 6 C s
43 -8.880051 2 C s 15 7.702374 1 C px
132 7.581817 5 C py 161 7.312044 6 C py
225 -7.186291 8 C s 196 6.720721 7 Cl s
72 -6.433371 3 C s 10 6.068937 1 C s
Vector 110 Occ=0.000000D+00 E= 4.882973D-01
MO Center= -4.9D-01, -1.8D-01, 7.5D-03, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.980481 5 C s 72 -9.134064 3 C s
102 8.925155 4 C px 14 -6.960393 1 C s
73 -6.861058 3 C px 225 5.893116 8 C s
97 -5.363662 4 C s 10 4.624002 1 C s
221 4.392345 8 C s 321 -4.414104 13 H s
Vector 111 Occ=0.000000D+00 E= 4.945552D-01
MO Center= 2.2D-01, 6.5D-01, 8.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.743926 3 C s 225 -17.934073 8 C s
221 -15.174175 8 C s 159 13.566337 6 C s
130 -11.148361 5 C s 43 -9.390911 2 C s
73 7.393789 3 C px 39 6.622096 2 C s
16 6.450549 1 C py 102 -5.286300 4 C px
Vector 112 Occ=0.000000D+00 E= 5.027780D-01
MO Center= -8.3D-01, 1.1D+00, 1.3D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.205675 3 C s 225 -12.288186 8 C s
130 -10.467442 5 C s 159 6.350895 6 C s
131 -6.228583 5 C px 221 -4.918282 8 C s
132 -4.653012 5 C py 283 4.435334 10 O s
196 -4.383386 7 Cl s 341 -3.827031 15 H s
Vector 113 Occ=0.000000D+00 E= 5.208514D-01
MO Center= -3.3D-01, 2.2D-01, 4.6D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.509426 3 C s 130 -14.864155 5 C s
225 -13.483177 8 C s 196 -8.906695 7 Cl s
131 -7.720558 5 C px 132 -7.265197 5 C py
126 6.638478 5 C s 159 5.802562 6 C s
68 -4.746947 3 C s 226 4.063771 8 C px
Vector 114 Occ=0.000000D+00 E= 5.255165D-01
MO Center= -8.6D-01, -7.1D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 24.209619 3 C s 196 -19.105694 7 Cl s
130 -18.843767 5 C s 132 -15.610342 5 C py
126 11.355882 5 C s 131 -8.592770 5 C px
43 8.039829 2 C s 16 -7.145844 1 C py
225 -6.724696 8 C s 161 -5.935717 6 C py
Vector 115 Occ=0.000000D+00 E= 5.379713D-01
MO Center= 2.4D-01, 1.1D+00, -3.1D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 11.797480 8 C s 159 -9.326327 6 C s
72 -8.661039 3 C s 44 -6.444961 2 C px
43 5.686341 2 C s 341 5.570085 15 H s
283 -4.420494 10 O s 221 4.373673 8 C s
15 -3.972439 1 C px 161 -3.956818 6 C py
Vector 116 Occ=0.000000D+00 E= 5.481627D-01
MO Center= 6.1D-02, 4.8D-01, 8.3D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.260808 3 C s 225 -6.306166 8 C s
132 -4.515117 5 C py 196 -4.426667 7 Cl s
159 4.353598 6 C s 155 3.901482 6 C s
221 -3.226103 8 C s 97 -3.138841 4 C s
341 3.154434 15 H s 131 -2.940602 5 C px
Vector 117 Occ=0.000000D+00 E= 5.639922D-01
MO Center= 4.7D-01, 3.7D-01, 4.6D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 27.131789 3 C s 14 -14.036767 1 C s
68 -13.533588 3 C s 225 -10.737543 8 C s
130 -9.101525 5 C s 39 7.842007 2 C s
159 7.123104 6 C s 43 -6.526001 2 C s
102 -4.666446 4 C px 16 4.637432 1 C py
Vector 118 Occ=0.000000D+00 E= 5.709349D-01
MO Center= 5.1D-02, 3.0D-01, 1.7D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.041572 3 C s 130 -13.359918 5 C s
10 10.761064 1 C s 15 -9.699905 1 C px
159 -9.557643 6 C s 225 8.695749 8 C s
14 -8.319142 1 C s 45 8.031301 2 C py
43 7.809627 2 C s 44 -7.701202 2 C px
Vector 119 Occ=0.000000D+00 E= 5.792503D-01
MO Center= -3.4D-01, 2.9D-01, 9.2D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -5.399832 8 C s 39 -5.270668 2 C s
68 5.025053 3 C s 72 -5.017991 3 C s
14 4.965375 1 C s 196 -4.623875 7 Cl s
132 -3.941703 5 C py 254 2.938165 9 O s
44 2.768129 2 C px 97 -2.611162 4 C s
Vector 120 Occ=0.000000D+00 E= 5.852661D-01
MO Center= -4.2D-01, 1.0D+00, 1.5D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 15.439415 5 C s 10 11.539316 1 C s
39 -11.413368 2 C s 196 -8.115513 7 Cl s
72 -6.473642 3 C s 68 6.327486 3 C s
155 -4.482826 6 C s 102 4.087218 4 C px
132 -3.964681 5 C py 45 -3.802486 2 C py
Vector 121 Occ=0.000000D+00 E= 5.935750D-01
MO Center= 7.4D-02, 1.3D+00, -7.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.848077 1 C s 72 -9.317241 3 C s
196 9.314460 7 Cl s 221 9.194665 8 C s
44 8.622239 2 C px 16 6.708844 1 C py
130 -6.499142 5 C s 161 -6.356353 6 C py
132 5.825997 5 C py 131 5.790923 5 C px
Vector 122 Occ=0.000000D+00 E= 6.001600D-01
MO Center= -6.8D-01, 1.3D+00, -4.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.333859 1 C s 72 -16.158620 3 C s
130 -11.033642 5 C s 10 -10.584274 1 C s
225 10.373665 8 C s 161 -10.319155 6 C py
159 -10.130234 6 C s 43 8.980277 2 C s
16 -7.273070 1 C py 155 6.177887 6 C s
Vector 123 Occ=0.000000D+00 E= 6.091431D-01
MO Center= -8.4D-01, 5.7D-01, -7.1D-03, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -15.798942 5 C s 72 14.975804 3 C s
16 -7.174503 1 C py 45 5.666515 2 C py
39 -5.298972 2 C s 132 -5.287551 5 C py
225 -4.962878 8 C s 11 4.345355 1 C px
180 -4.251490 7 Cl s 74 -3.950771 3 C py
Vector 124 Occ=0.000000D+00 E= 6.188941D-01
MO Center= -1.5D-01, 2.2D-01, -9.4D-03, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.910173 3 C s 225 -13.236967 8 C s
159 12.041499 6 C s 155 -10.169242 6 C s
73 8.381636 3 C px 39 7.955505 2 C s
102 -7.238836 4 C px 43 -6.826953 2 C s
130 -6.755919 5 C s 126 6.648914 5 C s
Vector 125 Occ=0.000000D+00 E= 6.282320D-01
MO Center= 2.3D-01, 1.0D+00, -1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 11.525696 1 C px 130 9.541571 5 C s
43 -9.127339 2 C s 72 -8.041312 3 C s
159 7.992846 6 C s 45 -7.527276 2 C py
161 7.288506 6 C py 73 5.684027 3 C px
225 -5.271027 8 C s 160 -5.216019 6 C px
Vector 126 Occ=0.000000D+00 E= 6.364109D-01
MO Center= -6.7D-01, -2.9D-01, 1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 18.448502 7 Cl s 132 13.799812 5 C py
43 -11.036705 2 C s 130 10.095861 5 C s
16 7.891014 1 C py 14 -7.842989 1 C s
180 -7.807947 7 Cl s 221 7.769907 8 C s
161 7.254204 6 C py 72 -7.013251 3 C s
Vector 127 Occ=0.000000D+00 E= 6.399949D-01
MO Center= -7.3D-01, -2.6D-01, 2.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 24.605384 5 C s 14 -21.892699 1 C s
225 21.176076 8 C s 159 -14.625891 6 C s
126 -13.648700 5 C s 73 -12.962083 3 C px
44 -9.793448 2 C px 74 9.230616 3 C py
10 8.700901 1 C s 196 -8.530333 7 Cl s
Vector 128 Occ=0.000000D+00 E= 6.449899D-01
MO Center= -7.4D-01, 4.9D-01, 1.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.166841 3 C s 196 -7.755673 7 Cl s
130 -5.457158 5 C s 225 -5.369854 8 C s
132 -4.706460 5 C py 102 -4.361999 4 C px
159 3.766059 6 C s 131 -3.610709 5 C px
73 3.266310 3 C px 221 3.236231 8 C s
Vector 129 Occ=0.000000D+00 E= 6.505031D-01
MO Center= -1.0D+00, 4.3D-01, -2.7D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 40.314503 3 C s 14 -19.051135 1 C s
130 -15.724668 5 C s 160 13.513688 6 C px
225 -10.681429 8 C s 131 -10.064916 5 C px
45 9.264087 2 C py 103 -7.440101 4 C py
155 -7.170029 6 C s 15 -6.309863 1 C px
Vector 130 Occ=0.000000D+00 E= 6.629571D-01
MO Center= -1.5D-01, 7.1D-01, -8.1D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 18.010196 8 C s 159 -15.706709 6 C s
73 -13.383775 3 C px 15 -9.570668 1 C px
14 -9.428601 1 C s 130 9.159956 5 C s
72 -8.447848 3 C s 43 8.399180 2 C s
44 -7.362982 2 C px 221 -7.345012 8 C s
Vector 131 Occ=0.000000D+00 E= 6.667417D-01
MO Center= -5.7D-01, -5.4D-01, -4.3D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.296536 1 C s 72 -27.459223 3 C s
103 14.556166 4 C py 132 -12.185753 5 C py
160 -11.094850 6 C px 155 10.717726 6 C s
161 -10.041417 6 C py 16 -9.724560 1 C py
131 9.347087 5 C px 130 -9.086345 5 C s
Vector 132 Occ=0.000000D+00 E= 6.792123D-01
MO Center= -2.2D-01, 5.4D-01, 3.9D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.473820 5 C s 225 11.000317 8 C s
159 -8.831395 6 C s 73 -8.209780 3 C px
72 -8.162999 3 C s 45 -7.425967 2 C py
155 7.376751 6 C s 196 -7.110564 7 Cl s
15 -6.365089 1 C px 43 6.374856 2 C s
Vector 133 Occ=0.000000D+00 E= 6.843992D-01
MO Center= 2.4D-01, 2.2D-01, -1.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -10.760561 8 C s 196 9.809311 7 Cl s
97 -7.814236 4 C s 10 7.265443 1 C s
130 -7.063074 5 C s 45 5.888912 2 C py
103 5.680576 4 C py 131 4.812919 5 C px
322 4.604770 13 H s 102 -4.513498 4 C px
Vector 134 Occ=0.000000D+00 E= 7.007591D-01
MO Center= 2.1D-01, 1.7D-01, -1.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.297331 1 C s 225 -8.823142 8 C s
44 7.559170 2 C px 130 -6.854386 5 C s
159 6.438060 6 C s 221 -5.820331 8 C s
254 5.743983 9 O s 126 -4.094128 5 C s
73 4.061201 3 C px 15 3.978088 1 C px
Vector 135 Occ=0.000000D+00 E= 7.240249D-01
MO Center= -3.7D-01, 3.2D-01, -5.9D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -9.118628 4 C s 14 9.059337 1 C s
225 -8.195140 8 C s 44 7.550434 2 C px
72 -7.554091 3 C s 196 7.496995 7 Cl s
221 -7.187246 8 C s 68 6.609531 3 C s
159 6.388021 6 C s 15 5.820307 1 C px
Vector 136 Occ=0.000000D+00 E= 7.265244D-01
MO Center= 1.1D+00, 6.7D-01, -5.7D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.593495 3 C s 39 9.403684 2 C s
69 9.200348 3 C px 222 8.421949 8 C px
130 -7.032470 5 C s 14 -6.977329 1 C s
15 -4.679091 1 C px 155 4.637588 6 C s
41 -4.587378 2 C py 44 -4.100499 2 C px
Vector 137 Occ=0.000000D+00 E= 7.358449D-01
MO Center= -2.4D-01, 2.3D-01, -1.0D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.950549 1 C s 126 6.716546 5 C s
97 -6.305176 4 C s 130 -6.185684 5 C s
68 5.046518 3 C s 16 -4.854087 1 C py
74 -4.768771 3 C py 155 -4.724710 6 C s
283 4.104581 10 O s 225 -4.077662 8 C s
Vector 138 Occ=0.000000D+00 E= 7.454915D-01
MO Center= -5.3D-01, 6.0D-01, 4.9D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.860639 5 C s 97 -11.407375 4 C s
16 -8.990617 1 C py 225 8.499942 8 C s
43 7.866171 2 C s 68 7.732120 3 C s
159 -7.337276 6 C s 155 -7.238461 6 C s
39 -6.166693 2 C s 10 5.985654 1 C s
Vector 139 Occ=0.000000D+00 E= 7.629555D-01
MO Center= -6.7D-01, 6.8D-02, -6.7D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.452439 5 C s 10 7.412723 1 C s
155 -6.099034 6 C s 39 -5.975213 2 C s
68 5.602529 3 C s 14 -4.548923 1 C s
97 -4.460108 4 C s 43 4.219304 2 C s
73 -3.814330 3 C px 160 -3.605542 6 C px
Vector 140 Occ=0.000000D+00 E= 7.856009D-01
MO Center= 8.9D-02, 5.6D-01, 1.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.743563 1 C s 130 -11.304964 5 C s
70 -10.845284 3 C py 39 9.322632 2 C s
97 -7.093820 4 C s 157 6.958152 6 C py
99 -6.395466 4 C py 127 -5.784862 5 C px
161 -5.630118 6 C py 40 4.970653 2 C px
Vector 141 Occ=0.000000D+00 E= 7.962234D-01
MO Center= -8.2D-02, 5.5D-01, -7.8D-03, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.603121 6 C s 225 -9.306067 8 C s
43 -8.022000 2 C s 39 7.376373 2 C s
72 -6.938257 3 C s 44 6.798592 2 C px
15 6.743098 1 C px 73 6.128110 3 C px
221 5.611792 8 C s 130 5.342272 5 C s
Vector 142 Occ=0.000000D+00 E= 8.186128D-01
MO Center= 4.3D-01, 7.6D-01, 1.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.010277 2 C s 68 6.770512 3 C s
10 -6.072172 1 C s 97 -5.942236 4 C s
221 -4.670259 8 C s 223 4.080241 8 C py
69 3.293524 3 C px 250 3.286455 9 O s
70 -3.156993 3 C py 40 -3.102433 2 C px
Vector 143 Occ=0.000000D+00 E= 8.495126D-01
MO Center= 1.9D-01, 5.9D-01, 2.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.090526 3 C s 70 7.843498 3 C py
39 -7.147232 2 C s 98 6.209443 4 C px
127 5.176237 5 C px 40 -5.066594 2 C px
41 3.829446 2 C py 128 -3.558564 5 C py
126 3.536285 5 C s 157 -3.401686 6 C py
Vector 144 Occ=0.000000D+00 E= 8.629655D-01
MO Center= 7.8D-02, 5.2D-01, 9.3D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.135797 3 C s 70 -7.903140 3 C py
72 7.013846 3 C s 40 6.140295 2 C px
221 -5.818136 8 C s 98 -5.520449 4 C px
97 -4.793408 4 C s 196 -4.210616 7 Cl s
283 4.167984 10 O s 99 -3.749276 4 C py
Vector 145 Occ=0.000000D+00 E= 8.758923D-01
MO Center= 6.7D-01, 6.5D-01, -3.9D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 7.169150 8 C py 70 -6.454725 3 C py
283 -6.269866 10 O s 254 4.749611 9 O s
155 -4.510400 6 C s 224 3.902669 8 C pz
102 -3.677037 4 C px 126 3.692363 5 C s
73 3.552545 3 C px 250 3.434606 9 O s
Vector 146 Occ=0.000000D+00 E= 8.800352D-01
MO Center= 1.8D-01, 3.4D-01, -9.0D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.001995 3 C s 97 -10.239542 4 C s
225 -9.005746 8 C s 159 7.733329 6 C s
69 -5.658515 3 C px 44 5.108504 2 C px
99 -4.241856 4 C py 72 3.399411 3 C s
16 3.240585 1 C py 43 -2.876858 2 C s
Vector 147 Occ=0.000000D+00 E= 9.077009D-01
MO Center= -9.1D-01, -7.6D-01, 6.9D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 -8.914133 5 C px 97 8.238331 4 C s
180 -6.656078 7 Cl s 155 -5.645683 6 C s
98 -3.334189 4 C px 99 -3.047031 4 C py
39 2.705698 2 C s 157 2.453062 6 C py
179 2.360696 7 Cl s 40 -2.335829 2 C px
Vector 148 Occ=0.000000D+00 E= 9.184778D-01
MO Center= -7.7D-01, -3.1D-01, 1.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.106249 6 C s 225 7.593765 8 C s
180 -7.242857 7 Cl s 159 -6.440920 6 C s
39 5.855122 2 C s 97 -5.470535 4 C s
128 -4.862761 5 C py 72 -4.824296 3 C s
14 -4.029651 1 C s 70 -3.613666 3 C py
Vector 149 Occ=0.000000D+00 E= 9.473013D-01
MO Center= 2.8D-01, 2.3D-01, 7.0D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.441952 4 C s 70 7.510534 3 C py
39 -4.238559 2 C s 127 -3.802196 5 C px
126 -3.605882 5 C s 180 3.609679 7 Cl s
156 2.947130 6 C px 10 -2.834159 1 C s
128 2.769096 5 C py 223 -2.764446 8 C py
Vector 150 Occ=0.000000D+00 E= 9.571557D-01
MO Center= 8.1D-02, 5.3D-01, -2.2D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 6.951430 8 C s 10 5.983265 1 C s
72 -5.609826 3 C s 283 -5.107417 10 O s
14 4.326428 1 C s 155 -4.088003 6 C s
126 3.955671 5 C s 97 -3.303478 4 C s
69 -2.938147 3 C px 73 2.903034 3 C px
Vector 151 Occ=0.000000D+00 E= 9.836555D-01
MO Center= -4.6D-01, 6.8D-01, -7.7D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.039727 4 C s 39 -7.769956 2 C s
130 -6.244459 5 C s 70 5.027611 3 C py
10 4.994343 1 C s 127 -4.738234 5 C px
155 -4.741768 6 C s 283 4.675076 10 O s
12 -4.252819 1 C py 99 4.058344 4 C py
Vector 152 Occ=0.000000D+00 E= 9.885822D-01
MO Center= 3.3D-01, 3.9D-01, 1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 6.320918 5 C py 180 6.079889 7 Cl s
130 5.803824 5 C s 39 5.015601 2 C s
72 -4.682633 3 C s 97 -4.359357 4 C s
99 -4.004824 4 C py 250 3.987964 9 O s
222 -3.860436 8 C px 127 3.285977 5 C px
Vector 153 Occ=0.000000D+00 E= 1.007573D+00
MO Center= 2.9D-01, 6.6D-01, 3.6D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.208100 1 C s 155 -8.989818 6 C s
39 -8.794902 2 C s 97 5.629127 4 C s
68 4.838447 3 C s 12 -4.628281 1 C py
127 -4.250736 5 C px 14 4.111577 1 C s
130 -3.813621 5 C s 41 3.678749 2 C py
Vector 154 Occ=0.000000D+00 E= 1.016505D+00
MO Center= 1.1D+00, 1.0D+00, 1.3D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.555564 5 C s 126 3.148946 5 C s
127 3.122879 5 C px 128 3.071212 5 C py
180 2.991801 7 Cl s 283 -2.946516 10 O s
159 2.528995 6 C s 156 -2.509050 6 C px
254 -2.466511 9 O s 69 2.388843 3 C px
Vector 155 Occ=0.000000D+00 E= 1.033327D+00
MO Center= -4.4D-01, 6.8D-01, -9.3D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.388659 1 C s 14 3.982335 1 C s
68 3.898100 3 C s 196 -3.909067 7 Cl s
126 3.715701 5 C s 132 -3.645662 5 C py
12 -2.921869 1 C py 97 2.887137 4 C s
127 -2.758976 5 C px 155 -2.734928 6 C s
Vector 156 Occ=0.000000D+00 E= 1.045511D+00
MO Center= -1.2D-02, 5.5D-01, 1.0D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.113766 6 C s 221 4.353144 8 C s
39 4.178889 2 C s 130 3.926333 5 C s
69 -3.704025 3 C px 10 -3.435312 1 C s
156 3.198381 6 C px 68 -3.011453 3 C s
102 2.946626 4 C px 97 -2.904772 4 C s
Vector 157 Occ=0.000000D+00 E= 1.051755D+00
MO Center= 2.9D-01, 3.4D-01, -9.5D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -11.453570 8 C s 69 10.580200 3 C px
97 8.016616 4 C s 98 -4.268942 4 C px
39 3.833859 2 C s 222 3.477894 8 C px
155 -3.352557 6 C s 159 3.341639 6 C s
41 -3.088185 2 C py 225 -2.524490 8 C s
Vector 158 Occ=0.000000D+00 E= 1.074921D+00
MO Center= 1.5D+00, 1.1D+00, -3.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.061930 3 C s 279 -7.735643 10 O s
68 -6.722946 3 C s 155 6.023034 6 C s
97 5.781430 4 C s 250 -5.577510 9 O s
283 4.839159 10 O s 14 -4.249317 1 C s
196 -4.221295 7 Cl s 39 4.079716 2 C s
Vector 159 Occ=0.000000D+00 E= 1.078657D+00
MO Center= -3.0D-02, 9.0D-01, -1.4D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.375574 2 C s 225 9.478204 8 C s
159 -8.190191 6 C s 10 -7.424223 1 C s
14 -6.283580 1 C s 44 -6.164244 2 C px
73 -6.193890 3 C px 70 -6.024289 3 C py
43 5.966638 2 C s 41 -5.576374 2 C py
Vector 160 Occ=0.000000D+00 E= 1.084725D+00
MO Center= 9.7D-01, 5.4D-01, 1.7D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.592784 6 C s 72 9.769784 3 C s
39 9.673463 2 C s 10 -8.793397 1 C s
130 -5.956295 5 C s 126 -5.508236 5 C s
156 5.294847 6 C px 279 4.415273 10 O s
128 -4.078431 5 C py 44 -3.882756 2 C px
Vector 161 Occ=0.000000D+00 E= 1.098918D+00
MO Center= 1.2D+00, 1.1D+00, 1.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.594079 3 C s 39 -9.308157 2 C s
68 8.251908 3 C s 130 -7.350719 5 C s
97 7.142163 4 C s 70 6.194051 3 C py
41 5.247695 2 C py 102 -4.807799 4 C px
126 -4.522398 5 C s 14 -4.142923 1 C s
Vector 162 Occ=0.000000D+00 E= 1.117774D+00
MO Center= 1.2D+00, 2.7D-01, -2.6D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.523317 3 C s 155 16.214252 6 C s
39 14.904049 2 C s 10 -11.999846 1 C s
130 -11.960188 5 C s 225 -10.944349 8 C s
68 -9.961552 3 C s 126 -7.885133 5 C s
159 7.705571 6 C s 156 6.343457 6 C px
Vector 163 Occ=0.000000D+00 E= 1.131253D+00
MO Center= 1.8D+00, 8.9D-01, -1.4D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -9.534788 4 C s 72 9.201361 3 C s
68 6.864378 3 C s 225 -6.176320 8 C s
10 6.068620 1 C s 279 -5.545249 10 O s
130 -4.700846 5 C s 155 -4.580896 6 C s
283 3.985142 10 O s 126 3.605024 5 C s
Vector 164 Occ=0.000000D+00 E= 1.138578D+00
MO Center= 9.3D-01, 7.1D-01, -3.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.456166 3 C s 97 -5.830532 4 C s
225 -4.661857 8 C s 254 -4.030011 9 O s
159 3.979100 6 C s 221 -3.701746 8 C s
130 -3.628085 5 C s 98 3.298188 4 C px
126 3.310146 5 C s 40 -3.223787 2 C px
Vector 165 Occ=0.000000D+00 E= 1.154225D+00
MO Center= -2.6D-01, 4.1D-01, 5.0D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 38.526038 4 C s 10 -35.022929 1 C s
126 -28.012426 5 C s 39 27.423386 2 C s
155 26.254957 6 C s 68 -25.408129 3 C s
69 14.169541 3 C px 156 13.197293 6 C px
99 12.723331 4 C py 12 12.411021 1 C py
Vector 166 Occ=0.000000D+00 E= 1.163765D+00
MO Center= -1.3D-01, 3.3D-01, -1.1D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 23.099004 6 C s 39 22.530061 2 C s
97 21.133753 4 C s 68 -20.864756 3 C s
126 -19.054335 5 C s 69 17.395111 3 C px
10 -14.416259 1 C s 221 -11.750592 8 C s
99 11.457146 4 C py 41 -10.184756 2 C py
Vector 167 Occ=0.000000D+00 E= 1.169725D+00
MO Center= 9.9D-01, 4.5D-01, 2.5D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 18.925194 2 C s 126 -16.037009 5 C s
68 -11.057885 3 C s 10 -9.799706 1 C s
97 9.022083 4 C s 155 8.916988 6 C s
98 -7.949483 4 C px 130 7.039636 5 C s
41 -6.971206 2 C py 72 -6.886084 3 C s
Vector 168 Occ=0.000000D+00 E= 1.179480D+00
MO Center= 9.0D-01, 3.5D-01, -1.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.099329 5 C s 68 12.200760 3 C s
221 -8.686088 8 C s 155 -7.414250 6 C s
39 -6.983291 2 C s 97 -6.844614 4 C s
98 4.974803 4 C px 222 4.935142 8 C px
128 4.592255 5 C py 156 -4.463304 6 C px
Vector 169 Occ=0.000000D+00 E= 1.193717D+00
MO Center= 3.2D-01, 2.1D-02, -1.5D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.737474 3 C s 39 -14.434000 2 C s
126 13.814158 5 C s 68 12.651177 3 C s
130 -11.021453 5 C s 10 10.386025 1 C s
97 -8.863178 4 C s 221 -7.389660 8 C s
155 -6.859967 6 C s 41 6.534761 2 C py
Vector 170 Occ=0.000000D+00 E= 1.199071D+00
MO Center= 8.5D-01, 8.4D-01, -4.2D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.743265 3 C s 10 16.183920 1 C s
155 -16.129515 6 C s 221 -10.010649 8 C s
222 7.313401 8 C px 156 -6.895496 6 C px
43 -6.600094 2 C s 73 6.421597 3 C px
126 6.364593 5 C s 159 6.257411 6 C s
Vector 171 Occ=0.000000D+00 E= 1.228186D+00
MO Center= 6.4D-01, 8.7D-01, -1.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.394376 3 C s 225 -10.753056 8 C s
14 -9.396322 1 C s 159 6.588726 6 C s
10 6.450331 1 C s 250 -6.153504 9 O s
131 -5.904938 5 C px 161 4.965727 6 C py
43 -4.217047 2 C s 222 3.725744 8 C px
Vector 172 Occ=0.000000D+00 E= 1.237526D+00
MO Center= 1.2D+00, 4.7D-01, -3.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.831787 3 C s 221 -9.586398 8 C s
130 -8.643876 5 C s 155 6.775957 6 C s
69 4.852635 3 C px 11 4.798839 1 C px
222 4.223074 8 C px 97 4.107701 4 C s
279 -4.105740 10 O s 157 3.866135 6 C py
Vector 173 Occ=0.000000D+00 E= 1.250745D+00
MO Center= 3.9D-01, 3.3D-01, -1.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.917480 3 C s 126 9.223088 5 C s
155 -8.938931 6 C s 14 -6.813442 1 C s
98 5.313931 4 C px 130 -5.167303 5 C s
10 4.800088 1 C s 44 -4.558819 2 C px
156 -4.450339 6 C px 221 -4.027292 8 C s
Vector 174 Occ=0.000000D+00 E= 1.278155D+00
MO Center= -5.3D-02, 1.1D+00, 2.9D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.273605 6 C s 68 11.834240 3 C s
11 -10.494272 1 C px 225 -10.119322 8 C s
43 -9.908326 2 C s 40 -9.813065 2 C px
130 9.299202 5 C s 39 8.921717 2 C s
15 8.868802 1 C px 72 -8.316377 3 C s
Vector 175 Occ=0.000000D+00 E= 1.288158D+00
MO Center= -1.1D+00, 8.4D-01, 6.2D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.927516 5 C s 72 9.795787 3 C s
130 -9.295765 5 C s 225 -8.855947 8 C s
39 7.118330 2 C s 221 -7.101286 8 C s
10 -7.000591 1 C s 159 6.251388 6 C s
14 5.121662 1 C s 155 -4.716309 6 C s
Vector 176 Occ=0.000000D+00 E= 1.299301D+00
MO Center= 2.2D-02, 5.3D-01, -5.4D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.087214 3 C s 68 -7.953815 3 C s
130 -7.081730 5 C s 126 5.905289 5 C s
221 5.728434 8 C s 40 5.574317 2 C px
69 -5.546843 3 C px 39 -5.482938 2 C s
10 5.448333 1 C s 11 4.573852 1 C px
Vector 177 Occ=0.000000D+00 E= 1.304488D+00
MO Center= 2.6D-01, 7.2D-01, -1.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.887065 3 C s 68 -13.655730 3 C s
14 -10.915375 1 C s 155 -8.198096 6 C s
221 -7.752371 8 C s 10 7.514152 1 C s
97 7.416946 4 C s 225 -6.502391 8 C s
39 6.178670 2 C s 159 6.188705 6 C s
Vector 178 Occ=0.000000D+00 E= 1.318462D+00
MO Center= -7.1D-01, 1.1D+00, 2.5D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 15.734932 1 C s 14 -9.051564 1 C s
97 -6.175715 4 C s 157 -6.164184 6 C py
72 5.222386 3 C s 40 4.965201 2 C px
126 -4.947816 5 C s 130 4.573269 5 C s
70 -4.256195 3 C py 12 -3.951064 1 C py
Vector 179 Occ=0.000000D+00 E= 1.331772D+00
MO Center= -5.6D-02, 8.8D-01, 8.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.282667 3 C s 221 -5.736013 8 C s
157 3.781840 6 C py 14 3.759395 1 C s
127 -3.472138 5 C px 99 -3.378619 4 C py
10 -3.340595 1 C s 126 3.286968 5 C s
72 -2.970955 3 C s 128 2.773255 5 C py
Vector 180 Occ=0.000000D+00 E= 1.341360D+00
MO Center= -9.3D-01, 1.7D-01, 2.6D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -13.249278 5 C s 97 12.467003 4 C s
132 -6.149756 5 C py 196 -5.946496 7 Cl s
68 5.686569 3 C s 98 -5.201890 4 C px
127 -4.791216 5 C px 39 -4.450458 2 C s
128 -4.170185 5 C py 155 4.128445 6 C s
Vector 181 Occ=0.000000D+00 E= 1.341917D+00
MO Center= -5.7D-02, 4.6D-01, 8.2D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -5.909925 5 C s 69 5.451688 3 C px
225 5.155408 8 C s 72 -4.729852 3 C s
97 4.187476 4 C s 130 3.408515 5 C s
155 3.190146 6 C s 39 2.965295 2 C s
283 -2.648285 10 O s 159 -2.462985 6 C s
Vector 182 Occ=0.000000D+00 E= 1.350787D+00
MO Center= -5.9D-01, 8.3D-02, 3.3D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 16.452229 5 C s 72 9.293179 3 C s
225 -7.955019 8 C s 68 -7.064641 3 C s
132 -6.736865 5 C py 196 -6.392430 7 Cl s
39 6.065994 2 C s 130 -5.825106 5 C s
73 4.677566 3 C px 98 4.264066 4 C px
Vector 183 Occ=0.000000D+00 E= 1.370446D+00
MO Center= -2.1D-01, 2.4D-01, 4.9D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 13.213828 4 C s 68 -8.654981 3 C s
127 -6.450029 5 C px 126 -6.145471 5 C s
225 -5.537399 8 C s 14 5.193849 1 C s
159 4.811797 6 C s 98 -4.579193 4 C px
155 -4.179794 6 C s 10 3.785456 1 C s
Vector 184 Occ=0.000000D+00 E= 1.381880D+00
MO Center= 3.9D-02, 5.9D-01, -6.1D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 14.051820 3 C s 39 -9.732987 2 C s
221 -8.085083 8 C s 155 -7.597422 6 C s
14 -6.319791 1 C s 97 -5.454882 4 C s
69 -5.109577 3 C px 225 4.925364 8 C s
250 4.458843 9 O s 103 -4.003507 4 C py
Vector 185 Occ=0.000000D+00 E= 1.393624D+00
MO Center= -7.4D-01, 1.0D+00, -3.7D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.247416 4 C s 39 -13.670364 2 C s
155 -12.253424 6 C s 10 8.921052 1 C s
127 -5.213969 5 C px 11 5.119923 1 C px
68 -5.093105 3 C s 15 4.952693 1 C px
156 -4.401020 6 C px 70 4.178640 3 C py
Vector 186 Occ=0.000000D+00 E= 1.413363D+00
MO Center= 9.5D-01, 1.2D+00, 2.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.777305 1 C s 130 -9.187240 5 C s
155 -7.896229 6 C s 68 6.953302 3 C s
11 6.906032 1 C px 39 -6.868462 2 C s
40 6.776112 2 C px 126 5.864389 5 C s
157 4.868744 6 C py 14 4.840817 1 C s
Vector 187 Occ=0.000000D+00 E= 1.424644D+00
MO Center= -4.0D-01, 1.1D+00, 8.5D-04, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 20.566639 6 C s 126 -13.329687 5 C s
72 -12.198071 3 C s 10 -11.124887 1 C s
130 10.225904 5 C s 225 8.856233 8 C s
68 -7.591815 3 C s 70 -7.054238 3 C py
12 6.955738 1 C py 97 6.798339 4 C s
Vector 188 Occ=0.000000D+00 E= 1.437117D+00
MO Center= -2.6D-01, 5.6D-01, -1.0D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 19.429911 2 C s 68 -19.267310 3 C s
97 19.284987 4 C s 126 -16.822193 5 C s
10 -15.836611 1 C s 72 11.931916 3 C s
155 7.058499 6 C s 130 -6.831039 5 C s
69 5.852992 3 C px 99 5.646158 4 C py
Vector 189 Occ=0.000000D+00 E= 1.451707D+00
MO Center= 4.5D-01, 3.0D-01, -2.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 19.160753 3 C py 39 -13.392769 2 C s
97 12.909206 4 C s 126 -10.903138 5 C s
99 10.522228 4 C py 155 9.443790 6 C s
40 -9.188958 2 C px 157 -8.762951 6 C py
98 8.272115 4 C px 128 -7.324802 5 C py
Vector 190 Occ=0.000000D+00 E= 1.471427D+00
MO Center= 5.8D-01, 4.7D-01, -3.7D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.983976 3 C s 225 -10.055661 8 C s
155 -8.884385 6 C s 68 -8.080420 3 C s
130 -7.362000 5 C s 159 6.537783 6 C s
43 -4.680892 2 C s 160 4.519063 6 C px
39 4.353278 2 C s 235 3.962607 8 C dxx
Vector 191 Occ=0.000000D+00 E= 1.505805D+00
MO Center= 1.3D-01, 3.2D-01, 1.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -20.978968 4 C s 68 20.257358 3 C s
126 17.902508 5 C s 39 -17.292958 2 C s
155 -15.890973 6 C s 10 15.601086 1 C s
14 6.218162 1 C s 156 -3.969022 6 C px
222 3.940138 8 C px 132 -3.915725 5 C py
Vector 192 Occ=0.000000D+00 E= 1.516321D+00
MO Center= -6.0D-01, 6.1D-01, -1.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -9.778768 6 C s 10 9.164570 1 C s
39 -8.119786 2 C s 72 8.013965 3 C s
126 5.757274 5 C s 14 -5.392707 1 C s
97 -4.515114 4 C s 98 4.487089 4 C px
70 3.893913 3 C py 225 -3.679156 8 C s
Vector 193 Occ=0.000000D+00 E= 1.527834D+00
MO Center= -8.9D-01, 1.0D+00, 3.1D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.452602 1 C s 97 -12.301667 4 C s
130 -11.398375 5 C s 72 -10.818341 3 C s
10 -10.071046 1 C s 16 -8.467568 1 C py
74 -7.366940 3 C py 103 7.044519 4 C py
132 -6.308770 5 C py 131 5.850699 5 C px
Vector 194 Occ=0.000000D+00 E= 1.572301D+00
MO Center= 1.4D+00, 2.7D-01, -2.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.630619 3 C s 39 -12.925225 2 C s
10 9.489788 1 C s 97 -8.701235 4 C s
126 8.487920 5 C s 221 -7.899602 8 C s
14 -7.254486 1 C s 155 -6.004592 6 C s
99 -4.945876 4 C py 130 4.743821 5 C s
Vector 195 Occ=0.000000D+00 E= 1.596469D+00
MO Center= 1.3D+00, 1.1D+00, 1.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 7.301198 8 C s 283 -4.903111 10 O s
130 4.605048 5 C s 225 3.973313 8 C s
72 -3.890699 3 C s 69 3.788429 3 C px
68 -3.674081 3 C s 235 -3.502037 8 C dxx
41 -3.227813 2 C py 217 -3.211225 8 C s
Vector 196 Occ=0.000000D+00 E= 1.654590D+00
MO Center= 2.7D-01, 6.7D-01, -3.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.505449 3 C s 130 -6.265355 5 C s
225 -5.331505 8 C s 97 4.699319 4 C s
68 -4.497861 3 C s 10 -4.470760 1 C s
39 4.464924 2 C s 160 3.768773 6 C px
159 3.623265 6 C s 70 3.200689 3 C py
Vector 197 Occ=0.000000D+00 E= 1.659573D+00
MO Center= 2.8D-01, 8.1D-01, -1.4D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.193336 3 C s 130 -9.195226 5 C s
39 -5.117985 2 C s 68 4.878801 3 C s
45 4.438482 2 C py 10 4.216509 1 C s
160 4.165231 6 C px 225 -3.856980 8 C s
41 3.748100 2 C py 14 -3.432921 1 C s
Vector 198 Occ=0.000000D+00 E= 1.670730D+00
MO Center= 6.5D-01, 4.5D-01, -9.5D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.124161 5 C s 72 -6.485430 3 C s
70 5.049030 3 C py 98 4.627024 4 C px
39 -3.898048 2 C s 40 -3.774820 2 C px
157 -3.615628 6 C py 127 3.594667 5 C px
221 3.520318 8 C s 180 -3.159002 7 Cl s
Vector 199 Occ=0.000000D+00 E= 1.697212D+00
MO Center= -9.0D-02, 2.5D-01, -6.9D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.459843 3 C s 14 -8.238774 1 C s
155 -6.712512 6 C s 68 6.155795 3 C s
99 -4.724726 4 C py 103 -4.580817 4 C py
225 -4.155237 8 C s 131 -3.725245 5 C px
321 -3.741211 13 H s 126 3.701455 5 C s
Vector 200 Occ=0.000000D+00 E= 1.748506D+00
MO Center= 1.5D+00, 9.9D-01, 1.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.983811 2 C s 68 -5.986573 3 C s
10 -3.964917 1 C s 72 3.862195 3 C s
155 3.689463 6 C s 97 3.524273 4 C s
83 2.771602 3 C dxy 126 -2.779497 5 C s
130 -2.524247 5 C s 69 2.511564 3 C px
Vector 201 Occ=0.000000D+00 E= 1.793201D+00
MO Center= -1.7D+00, -1.8D+00, 8.8D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 14.793094 7 Cl s 196 -14.779436 7 Cl s
97 8.771096 4 C s 155 8.118282 6 C s
132 -7.438083 5 C py 126 -7.374553 5 C s
43 6.366906 2 C s 209 -4.958484 7 Cl dyy
225 4.968659 8 C s 10 -4.715185 1 C s
Vector 202 Occ=0.000000D+00 E= 1.820417D+00
MO Center= -4.3D-01, -1.5D-01, 1.5D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.147175 3 C s 170 -3.391704 6 C dxy
14 -3.292078 1 C s 141 2.813935 5 C dxy
112 2.623958 4 C dxy 68 -2.602673 3 C s
97 2.402928 4 C s 127 -2.259442 5 C px
40 2.226699 2 C px 11 2.192005 1 C px
Vector 203 Occ=0.000000D+00 E= 1.858337D+00
MO Center= 2.3D+00, 2.7D-01, -2.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 -2.943110 8 C dxx 225 2.810466 8 C s
250 2.659000 9 O s 14 -2.537593 1 C s
127 -2.517297 5 C px 217 -2.258928 8 C s
98 -2.234089 4 C px 159 -2.083549 6 C s
238 -2.059632 8 C dyy 180 -1.978997 7 Cl s
Vector 204 Occ=0.000000D+00 E= 1.917257D+00
MO Center= -2.8D-01, 4.6D-01, 2.6D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.666141 3 C py 10 4.785628 1 C s
155 -4.764246 6 C s 97 4.285293 4 C s
12 -3.729831 1 C py 157 -3.561472 6 C py
39 -3.458203 2 C s 83 3.078875 3 C dxy
99 2.818713 4 C py 170 2.694042 6 C dxy
Vector 205 Occ=0.000000D+00 E= 1.960635D+00
MO Center= -2.4D-01, 6.9D-01, 4.3D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.675474 2 C s 10 -4.874141 1 C s
320 -4.055767 13 H s 27 -3.745266 1 C dyy
114 3.650128 4 C dyy 112 -3.470822 4 C dxy
169 3.479208 6 C dxx 330 -3.203626 14 H s
151 3.099518 6 C s 69 2.993306 3 C px
Vector 206 Occ=0.000000D+00 E= 1.972750D+00
MO Center= -7.9D-01, 6.5D-01, -1.7D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.679733 1 C s 25 4.878725 1 C dxy
54 4.606509 2 C dxy 39 -4.579502 2 C s
196 4.530615 7 Cl s 14 3.742548 1 C s
180 -3.705426 7 Cl s 170 3.608072 6 C dxy
155 -3.084223 6 C s 40 2.784787 2 C px
Vector 207 Occ=0.000000D+00 E= 1.984770D+00
MO Center= -5.4D-01, 1.3D-01, -3.1D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 6.724949 7 Cl s 180 -5.769300 7 Cl s
10 -5.349986 1 C s 97 5.086078 4 C s
126 -5.017978 5 C s 155 4.569681 6 C s
320 -4.372449 13 H s 169 4.144721 6 C dxx
72 -4.046279 3 C s 43 -3.843990 2 C s
Vector 208 Occ=0.000000D+00 E= 2.013085D+00
MO Center= 3.3D-01, 1.1D-01, -1.7D-03, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.970424 3 C s 320 4.287006 13 H s
141 4.205001 5 C dxy 112 4.147678 4 C dxy
169 -4.118619 6 C dxx 111 -4.095099 4 C dxx
330 3.843090 14 H s 72 3.453269 3 C s
85 3.386895 3 C dyy 93 -3.272864 4 C s
Vector 209 Occ=0.000000D+00 E= 2.040472D+00
MO Center= 1.8D+00, 5.4D-01, -2.3D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -3.479572 5 C s 97 3.305273 4 C s
180 -3.174962 7 Cl s 225 -2.913965 8 C s
68 -2.861085 3 C s 159 2.853038 6 C s
196 2.830742 7 Cl s 43 -2.538210 2 C s
155 2.543344 6 C s 140 -2.095678 5 C dxx
Vector 210 Occ=0.000000D+00 E= 2.101433D+00
MO Center= -4.2D-01, 2.2D-01, 6.4D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.595076 5 C s 155 -7.796875 6 C s
10 7.641176 1 C s 97 -6.431701 4 C s
39 -6.127030 2 C s 141 -6.033201 5 C dxy
156 -5.277099 6 C px 35 -5.138351 2 C s
330 -5.088340 14 H s 72 4.888464 3 C s
Vector 211 Occ=0.000000D+00 E= 2.153442D+00
MO Center= 1.1D+00, 6.3D-01, -7.6D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.305031 3 C s 54 5.817346 2 C dxy
112 -5.302150 4 C dxy 310 -5.026141 12 H s
39 -4.767334 2 C s 82 -4.759742 3 C dxx
25 4.216039 1 C dxy 72 -4.028812 3 C s
225 4.039945 8 C s 320 -3.889529 13 H s
Vector 212 Occ=0.000000D+00 E= 2.214832D+00
MO Center= 8.9D-01, 4.7D-01, -9.9D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.503693 3 C s 112 5.524150 4 C dxy
85 -5.073560 3 C dyy 6 -5.013133 1 C s
53 4.049072 2 C dxx 69 3.978372 3 C px
151 3.995165 6 C s 27 -3.890988 1 C dyy
97 3.749430 4 C s 221 -3.614021 8 C s
Vector 213 Occ=0.000000D+00 E= 2.248288D+00
MO Center= 7.6D-02, 7.4D-01, 2.0D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 10.420016 11 H s 25 10.358587 1 C dxy
10 8.546062 1 C s 310 -7.755893 12 H s
54 7.634504 2 C dxy 27 -7.439518 1 C dyy
169 6.948202 6 C dxx 330 -6.751427 14 H s
39 -6.526979 2 C s 6 -6.273201 1 C s
Vector 214 Occ=0.000000D+00 E= 2.261412D+00
MO Center= -1.9D+00, -2.3D+00, 9.9D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -2.112794 7 Cl pz 189 1.928763 7 Cl pz
195 1.239726 7 Cl pz 183 -0.752424 7 Cl pz
300 -0.678732 11 H s 72 0.644102 3 C s
25 -0.618784 1 C dxy 279 -0.585375 10 O s
130 -0.579083 5 C s 199 -0.543654 7 Cl pz
Vector 215 Occ=0.000000D+00 E= 2.283062D+00
MO Center= 2.2D+00, 1.5D+00, 3.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 7.134574 15 H s 68 -4.661241 3 C s
69 -4.205578 3 C px 222 -4.154053 8 C px
279 -4.045402 10 O s 281 -3.457275 10 O py
25 3.210943 1 C dxy 14 -3.006509 1 C s
10 2.975130 1 C s 280 2.925191 10 O px
Vector 216 Occ=0.000000D+00 E= 2.345987D+00
MO Center= -9.1D-01, -1.4D+00, 1.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 5.629457 10 O s 280 -2.361080 10 O px
340 -2.128587 15 H s 217 -1.640292 8 C s
82 1.629429 3 C dxx 69 1.593663 3 C px
83 1.548259 3 C dxy 223 -1.548453 8 C py
238 -1.514965 8 C dyy 202 1.419198 7 Cl dxz
Vector 217 Occ=0.000000D+00 E= 2.356474D+00
MO Center= 2.0D-01, -4.9D-01, 4.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 7.819858 10 O s 280 -3.296583 10 O px
340 -2.863887 15 H s 83 2.584412 3 C dxy
217 -2.446922 8 C s 236 2.277082 8 C dxy
238 -2.208777 8 C dyy 223 -2.110242 8 C py
14 -2.050435 1 C s 130 1.992140 5 C s
Vector 218 Occ=0.000000D+00 E= 2.382981D+00
MO Center= 1.1D+00, 4.2D-01, 1.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 8.099168 10 O s 39 6.919577 2 C s
310 6.460845 12 H s 56 -6.187790 2 C dyy
10 -6.110874 1 C s 25 -5.283911 1 C dxy
300 -5.220832 11 H s 54 -4.658207 2 C dxy
35 -4.500485 2 C s 236 -4.359011 8 C dxy
Vector 219 Occ=0.000000D+00 E= 2.412189D+00
MO Center= -1.3D+00, -1.7D+00, 8.0D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.744518 3 C s 130 -4.737168 5 C s
126 -4.187489 5 C s 39 3.847389 2 C s
300 -3.232908 11 H s 25 -3.046063 1 C dxy
169 -2.843442 6 C dxx 330 2.721840 14 H s
236 -2.605925 8 C dxy 56 -2.563042 2 C dyy
Vector 220 Occ=0.000000D+00 E= 2.426188D+00
MO Center= -1.2D+00, -1.4D+00, 7.4D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 3.789452 11 H s 25 3.720406 1 C dxy
10 3.649443 1 C s 83 3.246824 3 C dxy
310 -3.017758 12 H s 236 2.863793 8 C dxy
56 2.826041 2 C dyy 130 -2.732380 5 C s
27 -2.700114 1 C dyy 98 -2.696788 4 C px
Vector 221 Occ=0.000000D+00 E= 2.479674D+00
MO Center= -2.0D+00, -2.3D+00, 9.2D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 1.721600 7 Cl dyz 210 -1.512223 7 Cl dyz
202 0.829564 7 Cl dxz 208 -0.729118 7 Cl dxz
144 -0.600845 5 C dyz 129 0.479848 5 C pz
221 0.408858 8 C s 225 0.360229 8 C s
75 -0.316206 3 C pz 142 -0.295307 5 C dxz
Vector 222 Occ=0.000000D+00 E= 2.561880D+00
MO Center= 2.5D+00, 3.6D-01, -2.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 9.250586 9 O s 72 -5.926824 3 C s
223 3.788450 8 C py 217 -3.675030 8 C s
14 3.510474 1 C s 251 -3.381234 9 O px
238 -3.189022 8 C dyy 39 3.136381 2 C s
239 -2.755816 8 C dyz 283 -2.742980 10 O s
Vector 223 Occ=0.000000D+00 E= 2.567976D+00
MO Center= 2.4D+00, 4.1D-01, -1.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 6.912503 9 O s 72 4.894991 3 C s
44 -3.665619 2 C px 221 -3.342918 8 C s
225 3.272897 8 C s 130 -3.166146 5 C s
252 3.136876 9 O py 14 -3.076808 1 C s
159 -2.956721 6 C s 217 -2.866533 8 C s
Vector 224 Occ=0.000000D+00 E= 2.611577D+00
MO Center= -9.2D-01, -3.3D-02, -1.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.057685 4 C s 126 -3.743833 5 C s
68 -2.650010 3 C s 10 -2.306311 1 C s
250 2.140043 9 O s 39 2.074345 2 C s
180 1.703339 7 Cl s 72 -1.574943 3 C s
155 1.457131 6 C s 169 -1.391461 6 C dxx
Vector 225 Occ=0.000000D+00 E= 2.619832D+00
MO Center= -1.5D+00, -1.6D+00, 6.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.164366 5 C s 155 -7.035504 6 C s
10 5.575077 1 C s 180 -4.136574 7 Cl s
39 -4.101594 2 C s 68 3.883354 3 C s
97 -3.886043 4 C s 169 3.574070 6 C dxx
330 -3.269965 14 H s 320 -2.643758 13 H s
Vector 226 Occ=0.000000D+00 E= 2.637202D+00
MO Center= -1.5D+00, -1.8D+00, 6.5D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.445914 4 C s 155 -6.001347 6 C s
127 -5.434875 5 C px 10 3.210375 1 C s
39 -2.949416 2 C s 70 2.720481 3 C py
98 -2.504252 4 C px 126 -2.190870 5 C s
112 2.155341 4 C dxy 68 -2.144217 3 C s
Vector 227 Occ=0.000000D+00 E= 2.713284D+00
MO Center= 2.0D+00, 1.3D+00, 2.9D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 2.661278 10 O s 225 -2.534929 8 C s
159 2.451129 6 C s 97 -2.367507 4 C s
44 1.916778 2 C px 235 -1.902760 8 C dxx
73 1.770069 3 C px 222 1.632535 8 C px
283 -1.620451 10 O s 14 1.568614 1 C s
Vector 228 Occ=0.000000D+00 E= 2.770779D+00
MO Center= -1.3D+00, 5.4D-01, 1.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -1.288605 2 C s 9 1.242408 1 C pz
125 -1.160247 5 C pz 126 1.089839 5 C s
10 0.975379 1 C s 221 0.952806 8 C s
5 -0.919667 1 C pz 97 -0.896928 4 C s
69 -0.853895 3 C px 121 0.841822 5 C pz
Vector 229 Occ=0.000000D+00 E= 2.790190D+00
MO Center= -1.3D+00, 4.7D-01, 1.3D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 1.394967 6 C pz 14 -1.230905 1 C s
150 -1.013542 6 C pz 72 0.774788 3 C s
38 -0.764558 2 C pz 73 -0.755418 3 C px
159 -0.722242 6 C s 283 0.725353 10 O s
40 0.686496 2 C px 96 -0.682724 4 C pz
Vector 230 Occ=0.000000D+00 E= 2.815824D+00
MO Center= -1.4D+00, 5.7D-01, 1.3D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 5.352359 11 H s 69 3.340926 3 C px
14 3.263519 1 C s 27 -2.799672 1 C dyy
25 2.660798 1 C dxy 159 2.536891 6 C s
141 -2.498852 5 C dxy 6 -2.431776 1 C s
143 -2.306341 5 C dyy 112 -2.281029 4 C dxy
Vector 231 Occ=0.000000D+00 E= 2.850525D+00
MO Center= 3.0D-01, 5.5D-01, 6.4D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 2.150925 12 H s 159 1.645655 6 C s
16 1.606948 1 C py 320 -1.557786 13 H s
97 1.548982 4 C s 83 -1.493381 3 C dxy
236 -1.368215 8 C dxy 35 -1.241370 2 C s
69 1.243715 3 C px 130 1.206415 5 C s
Vector 232 Occ=0.000000D+00 E= 2.874020D+00
MO Center= 4.1D-01, 6.3D-01, -2.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.202894 1 C s 72 -1.965978 3 C s
97 -1.698837 4 C s 127 1.541986 5 C px
330 -1.353946 14 H s 221 1.235431 8 C s
283 -1.158705 10 O s 320 1.095944 13 H s
68 1.038016 3 C s 239 1.039832 8 C dyz
Vector 233 Occ=0.000000D+00 E= 2.893612D+00
MO Center= -6.2D-01, 7.2D-03, -1.6D-04, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 2.840347 5 C dxy 180 -2.495783 7 Cl s
310 2.416989 12 H s 191 -2.230096 7 Cl py
143 2.099082 5 C dyy 169 -2.072099 6 C dxx
330 1.754810 14 H s 41 -1.653649 2 C py
128 -1.536040 5 C py 112 1.511881 4 C dxy
Vector 234 Occ=0.000000D+00 E= 2.911330D+00
MO Center= 7.9D-01, 3.9D-01, -4.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -4.160579 5 C s 14 3.924428 1 C s
74 -2.053623 3 C py 16 -1.793318 1 C py
132 -1.738402 5 C py 70 1.729591 3 C py
141 1.660526 5 C dxy 40 -1.596735 2 C px
161 -1.579584 6 C py 103 1.355389 4 C py
Vector 235 Occ=0.000000D+00 E= 2.989131D+00
MO Center= -1.1D+00, 8.4D-01, 1.2D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 5.429937 14 H s 155 5.216254 6 C s
156 4.705116 6 C px 39 -4.144038 2 C s
41 3.832505 2 C py 68 3.414588 3 C s
69 -3.360798 3 C px 310 -3.196080 12 H s
169 -2.982869 6 C dxx 151 -2.773343 6 C s
Vector 236 Occ=0.000000D+00 E= 3.008322D+00
MO Center= -2.9D-01, -2.9D-01, -1.7D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.461339 4 C s 99 4.684792 4 C py
320 4.590120 13 H s 10 3.945702 1 C s
126 -3.474728 5 C s 98 -3.431850 4 C px
93 -3.093171 4 C s 39 -3.072531 2 C s
128 -2.628612 5 C py 310 -2.587549 12 H s
Vector 237 Occ=0.000000D+00 E= 3.025185D+00
MO Center= -3.6D-01, 4.3D-01, -1.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -3.214948 8 C s 10 2.981553 1 C s
130 -2.974254 5 C s 159 2.840046 6 C s
73 2.604468 3 C px 72 2.424629 3 C s
97 2.287375 4 C s 14 2.271460 1 C s
102 -2.190581 4 C px 83 2.075349 3 C dxy
Vector 238 Occ=0.000000D+00 E= 3.050448D+00
MO Center= -3.5D-01, 5.1D-01, 1.4D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 2.028794 8 C s 130 1.969480 5 C s
283 -1.946371 10 O s 10 1.537971 1 C s
221 1.529159 8 C s 14 -1.398682 1 C s
279 1.238206 10 O s 72 -1.201629 3 C s
44 -1.057576 2 C px 320 0.971160 13 H s
Vector 239 Occ=0.000000D+00 E= 3.090086D+00
MO Center= -3.1D-01, 6.1D-01, -9.1D-04, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.921237 5 C s 155 -1.728574 6 C s
320 -1.550162 13 H s 112 -1.232488 4 C dxy
330 -1.236198 14 H s 128 1.209048 5 C py
156 -1.158287 6 C px 114 1.150435 4 C dyy
10 1.122839 1 C s 141 -1.107548 5 C dxy
Vector 240 Occ=0.000000D+00 E= 3.125754D+00
MO Center= -6.3D-01, 5.6D-01, -1.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.960492 3 C pz 125 0.904382 5 C pz
154 -0.833243 6 C pz 38 -0.825894 2 C pz
28 -0.803835 1 C dyz 9 0.735545 1 C pz
96 -0.687180 4 C pz 320 0.675147 13 H s
254 0.655913 9 O s 84 -0.644062 3 C dxz
Vector 241 Occ=0.000000D+00 E= 3.146910D+00
MO Center= 1.5D+00, 6.3D-01, 8.8D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 6.495847 10 O s 250 -3.966363 9 O s
283 -3.558488 10 O s 39 -3.414375 2 C s
126 2.832654 5 C s 225 2.519947 8 C s
141 -1.896166 5 C dxy 298 -1.839418 10 O dzz
293 -1.759199 10 O dxx 254 1.713754 9 O s
Vector 242 Occ=0.000000D+00 E= 3.168140D+00
MO Center= 1.1D+00, 8.9D-02, -3.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 7.423105 9 O s 97 -5.355728 4 C s
126 3.679518 5 C s 225 3.493558 8 C s
68 3.248088 3 C s 69 -3.045880 3 C px
159 -2.936782 6 C s 43 2.391803 2 C s
254 -2.240378 9 O s 99 -2.203225 4 C py
Vector 243 Occ=0.000000D+00 E= 3.195766D+00
MO Center= -3.5D-01, 2.9D-01, -3.9D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.553090 5 C s 97 -3.981035 4 C s
250 -3.146587 9 O s 69 -2.988303 3 C px
300 -2.710691 11 H s 99 -2.691048 4 C py
10 2.639660 1 C s 68 2.359926 3 C s
225 -2.217134 8 C s 221 2.048164 8 C s
Vector 244 Occ=0.000000D+00 E= 3.205535D+00
MO Center= 1.2D+00, 7.0D-01, 7.1D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 -3.738810 10 O s 72 3.399623 3 C s
97 -3.392623 4 C s 225 -3.071539 8 C s
283 2.664291 10 O s 10 2.417791 1 C s
221 -2.385876 8 C s 127 2.293890 5 C px
159 2.022052 6 C s 130 -1.935854 5 C s
Vector 245 Occ=0.000000D+00 E= 3.219873D+00
MO Center= -4.7D-01, 2.9D-01, -4.5D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.545256 6 C s 97 5.150008 4 C s
39 4.863809 2 C s 10 -4.699995 1 C s
130 -3.439016 5 C s 68 -3.415827 3 C s
69 2.811717 3 C px 41 -2.443654 2 C py
12 2.364944 1 C py 132 -2.246432 5 C py
Vector 246 Occ=0.000000D+00 E= 3.254581D+00
MO Center= 5.9D-02, 5.9D-01, -2.7D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.497024 4 C s 225 -2.292628 8 C s
130 -2.139642 5 C s 72 1.998815 3 C s
10 -1.902874 1 C s 159 1.628445 6 C s
155 -1.585545 6 C s 126 1.536350 5 C s
14 1.346908 1 C s 128 1.243188 5 C py
Vector 247 Occ=0.000000D+00 E= 3.289950D+00
MO Center= -2.6D-01, 8.8D-01, -1.9D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.376576 3 C s 10 3.120076 1 C s
97 -2.752407 4 C s 279 1.746421 10 O s
130 1.565899 5 C s 310 -1.467989 12 H s
126 -1.406791 5 C s 155 -1.377661 6 C s
41 1.360923 2 C py 69 -1.291650 3 C px
Vector 248 Occ=0.000000D+00 E= 3.294379D+00
MO Center= -2.4D-01, 2.0D-01, -3.5D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.229603 1 C s 126 -1.545119 5 C s
157 -1.278714 6 C py 279 1.159577 10 O s
250 -1.051437 9 O s 97 -1.027539 4 C s
310 -0.984349 12 H s 127 0.857824 5 C px
12 -0.795157 1 C py 14 -0.795907 1 C s
Vector 249 Occ=0.000000D+00 E= 3.318570D+00
MO Center= -3.2D-01, 4.6D-01, -3.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -3.606953 4 C s 10 3.460307 1 C s
68 3.081943 3 C s 72 2.794483 3 C s
14 -2.325206 1 C s 221 -2.177119 8 C s
16 2.095288 1 C py 99 -1.613730 4 C py
70 -1.523794 3 C py 126 -1.489689 5 C s
Vector 250 Occ=0.000000D+00 E= 3.335920D+00
MO Center= -7.1D-01, 4.3D-01, 1.4D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.695558 3 C s 279 -2.450267 10 O s
10 2.229499 1 C s 68 -2.143910 3 C s
14 -1.762175 1 C s 97 -1.735351 4 C s
70 -1.265483 3 C py 127 1.111916 5 C px
16 1.105914 1 C py 221 -1.069503 8 C s
Vector 251 Occ=0.000000D+00 E= 3.342197D+00
MO Center= -6.8D-01, 8.4D-01, -1.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.719595 4 C s 10 -6.053984 1 C s
130 -5.661746 5 C s 72 5.503954 3 C s
155 3.697557 6 C s 70 3.346442 3 C py
39 -3.015126 2 C s 156 2.707973 6 C px
68 -2.425346 3 C s 128 -2.293733 5 C py
Vector 252 Occ=0.000000D+00 E= 3.349513D+00
MO Center= -4.6D-01, 5.4D-01, -1.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.403697 1 C s 39 -5.991848 2 C s
126 5.035550 5 C s 72 4.600959 3 C s
68 -4.064461 3 C s 97 -3.981629 4 C s
330 -3.149167 14 H s 11 2.936189 1 C px
156 -2.511204 6 C px 6 -2.298037 1 C s
Vector 253 Occ=0.000000D+00 E= 3.363288D+00
MO Center= 1.4D-01, 6.0D-01, -3.9D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.367610 2 C s 68 -8.454753 3 C s
155 7.565479 6 C s 10 -6.062938 1 C s
126 -4.918625 5 C s 72 -3.732501 3 C s
41 -3.711246 2 C py 12 3.391234 1 C py
97 3.199390 4 C s 99 2.829381 4 C py
Vector 254 Occ=0.000000D+00 E= 3.402914D+00
MO Center= -7.8D-01, 6.7D-01, -1.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.845267 6 C s 72 4.698229 3 C s
156 3.465245 6 C px 69 -2.857492 3 C px
160 2.784340 6 C px 330 2.797522 14 H s
10 -2.730398 1 C s 14 -2.469054 1 C s
151 -2.292808 6 C s 126 -2.129763 5 C s
Vector 255 Occ=0.000000D+00 E= 3.407169D+00
MO Center= 1.8D-01, 4.8D-01, -3.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.310159 1 C s 39 -7.076290 2 C s
155 -6.583242 6 C s 68 6.308274 3 C s
12 -3.521712 1 C py 126 3.448540 5 C s
156 -3.265581 6 C px 221 -3.162145 8 C s
70 3.003507 3 C py 41 2.405618 2 C py
Vector 256 Occ=0.000000D+00 E= 3.442420D+00
MO Center= 6.0D-01, 7.0D-01, -3.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -5.292785 5 C s 97 5.001327 4 C s
279 3.476798 10 O s 39 -3.314959 2 C s
70 2.596217 3 C py 155 2.466304 6 C s
128 -2.148740 5 C py 72 -2.087479 3 C s
99 2.029898 4 C py 221 1.779719 8 C s
Vector 257 Occ=0.000000D+00 E= 3.443973D+00
MO Center= -1.0D-01, 2.7D-01, -9.4D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.170627 6 C s 39 4.864438 2 C s
68 -4.782460 3 C s 126 -4.737783 5 C s
10 -4.556263 1 C s 279 3.755106 10 O s
221 3.344181 8 C s 250 -3.354056 9 O s
156 2.493998 6 C px 97 2.422572 4 C s
Vector 258 Occ=0.000000D+00 E= 3.454227D+00
MO Center= 2.3D-01, 5.7D-01, -4.4D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 4.138924 10 O s 14 3.273435 1 C s
97 2.614162 4 C s 70 2.391517 3 C py
99 2.392007 4 C py 25 -2.044452 1 C dxy
223 -2.006851 8 C py 250 -1.858631 9 O s
69 1.821387 3 C px 130 -1.723198 5 C s
Vector 259 Occ=0.000000D+00 E= 3.472293D+00
MO Center= -3.0D-03, 9.1D-01, -1.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -5.424938 6 C s 68 5.309924 3 C s
14 5.091111 1 C s 126 4.722698 5 C s
97 -4.608901 4 C s 10 4.256829 1 C s
12 -4.182348 1 C py 132 -3.466810 5 C py
54 -3.089243 2 C dxy 130 -3.044902 5 C s
Vector 260 Occ=0.000000D+00 E= 3.500719D+00
MO Center= -4.4D-01, 5.6D-01, -1.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.031320 3 C s 130 -5.288923 5 C s
155 -5.174539 6 C s 10 4.814996 1 C s
68 3.164531 3 C s 126 3.114639 5 C s
225 -3.116804 8 C s 41 2.763152 2 C py
40 2.359909 2 C px 45 2.048603 2 C py
Vector 261 Occ=0.000000D+00 E= 3.530324D+00
MO Center= -5.1D-02, 4.3D-01, -4.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.459529 5 C s 155 -5.923866 6 C s
221 -5.626535 8 C s 68 4.458620 3 C s
128 3.411120 5 C py 97 -3.341531 4 C s
156 -2.642477 6 C px 98 2.384509 4 C px
10 2.304525 1 C s 300 2.223628 11 H s
Vector 262 Occ=0.000000D+00 E= 3.544043D+00
MO Center= -7.0D-01, 8.8D-01, 1.4D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.792044 3 C s 221 2.153757 8 C s
130 -1.990463 5 C s 279 -1.980316 10 O s
126 -1.635926 5 C s 69 -1.505887 3 C px
40 1.388979 2 C px 54 -1.306159 2 C dxy
70 -1.263575 3 C py 10 1.250808 1 C s
Vector 263 Occ=0.000000D+00 E= 3.559422D+00
MO Center= -5.4D-01, 6.6D-01, 2.4D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.463601 3 C s 221 -1.996802 8 C s
130 -1.619162 5 C s 39 1.606651 2 C s
69 1.132410 3 C px 45 1.094584 2 C py
222 0.892799 8 C px 28 -0.852682 1 C dyz
14 -0.799199 1 C s 144 0.787067 5 C dyz
Vector 264 Occ=0.000000D+00 E= 3.562328D+00
MO Center= -5.2D-02, 4.3D-01, -2.8D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.228223 4 C s 69 3.768173 3 C px
10 -3.726443 1 C s 39 3.609499 2 C s
68 -3.122858 3 C s 72 -3.060318 3 C s
250 -3.075403 9 O s 279 2.799438 10 O s
40 -2.018255 2 C px 99 2.004200 4 C py
Vector 265 Occ=0.000000D+00 E= 3.580168D+00
MO Center= -4.8D-01, 4.0D-01, -7.7D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.543098 4 C s 68 -4.452765 3 C s
39 3.164354 2 C s 330 2.840156 14 H s
99 2.690074 4 C py 69 2.630754 3 C px
126 -2.637235 5 C s 169 -1.931980 6 C dxx
320 1.922582 13 H s 54 -1.765580 2 C dxy
Vector 266 Occ=0.000000D+00 E= 3.610304D+00
MO Center= -2.8D-01, 1.8D-01, 8.8D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.646912 2 C s 69 3.807234 3 C px
68 -3.399274 3 C s 10 -3.125750 1 C s
97 3.086524 4 C s 126 -2.291039 5 C s
221 -2.188584 8 C s 99 1.870139 4 C py
41 -1.787371 2 C py 159 1.652296 6 C s
Vector 267 Occ=0.000000D+00 E= 3.614629D+00
MO Center= 1.5D-01, 7.9D-01, -3.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.464867 2 C s 10 -9.280639 1 C s
68 -8.997710 3 C s 126 -8.972364 5 C s
97 8.091038 4 C s 155 7.627571 6 C s
69 7.461282 3 C px 41 -4.881563 2 C py
300 -4.590318 11 H s 221 -3.941745 8 C s
Vector 268 Occ=0.000000D+00 E= 3.651752D+00
MO Center= 9.6D-01, 6.7D-01, -4.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.571523 3 C s 225 -3.953035 8 C s
159 2.926602 6 C s 222 2.829662 8 C px
10 -2.722501 1 C s 155 2.659010 6 C s
69 2.638346 3 C px 82 2.480898 3 C dxx
130 -2.460257 5 C s 235 -2.287972 8 C dxx
Vector 269 Occ=0.000000D+00 E= 3.684691D+00
MO Center= -2.1D-01, 5.9D-01, 6.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.531570 6 C s 221 -4.035868 8 C s
126 -3.691375 5 C s 69 3.096942 3 C px
10 -3.044751 1 C s 53 -2.035299 2 C dxx
12 1.963624 1 C py 35 -1.827846 2 C s
111 -1.834434 4 C dxx 128 -1.792680 5 C py
Vector 270 Occ=0.000000D+00 E= 3.695323D+00
MO Center= -9.6D-02, 3.9D-01, -2.9D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -3.685867 6 C s 10 3.444835 1 C s
39 -3.407324 2 C s 69 -2.807941 3 C px
126 2.651875 5 C s 84 2.090290 3 C dxz
320 -2.062759 13 H s 93 1.980341 4 C s
111 1.750141 4 C dxx 98 1.544114 4 C px
Vector 271 Occ=0.000000D+00 E= 3.726848D+00
MO Center= -1.2D-01, 7.7D-01, 3.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 3.909835 8 C s 159 -3.305438 6 C s
130 -2.527608 5 C s 43 2.465537 2 C s
15 -2.385174 1 C px 69 2.367888 3 C px
44 -1.908414 2 C px 11 1.868754 1 C px
16 -1.769215 1 C py 161 -1.755328 6 C py
Vector 272 Occ=0.000000D+00 E= 3.735932D+00
MO Center= -6.5D-01, 7.4D-01, -1.6D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -7.791313 3 C s 155 7.786642 6 C s
39 7.692873 2 C s 97 7.127929 4 C s
126 -6.931382 5 C s 10 -6.030464 1 C s
41 -4.925838 2 C py 69 4.595429 3 C px
14 -4.376672 1 C s 156 3.648309 6 C px
Vector 273 Occ=0.000000D+00 E= 3.749708D+00
MO Center= 2.6D-01, 5.8D-01, -6.6D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.504632 3 C py 14 3.210018 1 C s
39 -2.912955 2 C s 279 2.796013 10 O s
130 -2.754775 5 C s 300 -2.715392 11 H s
250 -2.676973 9 O s 310 2.568410 12 H s
56 -2.384076 2 C dyy 97 2.246450 4 C s
Vector 274 Occ=0.000000D+00 E= 3.776006D+00
MO Center= 4.6D-01, 4.8D-01, -3.2D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.902807 1 C s 72 -3.957323 3 C s
44 2.905753 2 C px 221 -2.379410 8 C s
68 2.097540 3 C s 225 -2.060997 8 C s
56 -1.962864 2 C dyy 159 1.916054 6 C s
127 -1.895678 5 C px 126 -1.824250 5 C s
Vector 275 Occ=0.000000D+00 E= 3.808535D+00
MO Center= 1.7D+00, 1.8D+00, 6.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.764206 6 C s 39 3.579709 2 C s
126 -3.268415 5 C s 69 3.251691 3 C px
10 -2.989595 1 C s 97 2.844522 4 C s
41 -2.419163 2 C py 221 -2.066693 8 C s
98 -1.921727 4 C px 68 -1.860690 3 C s
Vector 276 Occ=0.000000D+00 E= 3.871778D+00
MO Center= 6.4D-01, 6.5D-01, -1.9D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.736660 4 C s 126 -11.343828 5 C s
155 9.181391 6 C s 68 -8.675705 3 C s
10 -8.172113 1 C s 25 6.645336 1 C dxy
39 6.582737 2 C s 54 4.867335 2 C dxy
156 4.471745 6 C px 300 4.287884 11 H s
Vector 277 Occ=0.000000D+00 E= 3.930575D+00
MO Center= -7.5D-01, 9.6D-01, -2.5D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.585542 3 C s 126 11.547168 5 C s
97 -10.338494 4 C s 39 -9.399041 2 C s
155 -8.710036 6 C s 10 7.300214 1 C s
25 -6.807190 1 C dxy 54 -5.080318 2 C dxy
156 -3.825719 6 C px 112 3.632388 4 C dxy
Vector 278 Occ=0.000000D+00 E= 3.937893D+00
MO Center= -8.8D-01, 1.1D+00, -4.4D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -8.158270 3 C s 39 7.517133 2 C s
126 -7.328044 5 C s 155 5.725857 6 C s
97 5.688777 4 C s 10 -4.972004 1 C s
25 4.320102 1 C dxy 112 -3.114352 4 C dxy
41 -2.909964 2 C py 141 -2.720889 5 C dxy
Vector 279 Occ=0.000000D+00 E= 3.950648D+00
MO Center= -2.7D-01, 7.0D-01, -1.9D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.628417 4 C s 126 -4.108080 5 C s
54 3.366934 2 C dxy 83 -3.302496 3 C dxy
70 3.242683 3 C py 40 -2.666909 2 C px
99 2.569179 4 C py 68 -2.549196 3 C s
10 -2.528107 1 C s 159 2.539457 6 C s
Vector 280 Occ=0.000000D+00 E= 3.979408D+00
MO Center= -1.2D+00, 7.4D-01, 3.0D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 1.114641 8 C s 14 -0.915499 1 C s
83 -0.884995 3 C dxy 225 0.846265 8 C s
56 -0.790443 2 C dyy 171 0.767584 6 C dxz
335 -0.766817 14 H pz 159 -0.738783 6 C s
338 0.712679 14 H pz 165 -0.700758 6 C dxz
Vector 281 Occ=0.000000D+00 E= 3.986780D+00
MO Center= 5.5D-01, -2.8D-01, -3.8D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -1.744394 2 C s 10 1.645505 1 C s
130 1.482121 5 C s 126 1.460596 5 C s
97 -1.279409 4 C s 68 1.074336 3 C s
40 1.011930 2 C px 72 -0.954766 3 C s
325 0.945165 13 H pz 155 -0.868994 6 C s
Vector 282 Occ=0.000000D+00 E= 3.998635D+00
MO Center= -1.0D+00, 1.6D+00, -1.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 0.732224 11 H pz 155 0.719648 6 C s
308 -0.710293 11 H pz 83 0.666832 3 C dxy
28 0.640699 1 C dyz 56 0.639235 2 C dyy
315 -0.641736 12 H pz 221 -0.637361 8 C s
318 0.616993 12 H pz 25 0.592491 1 C dxy
Vector 283 Occ=0.000000D+00 E= 4.039092D+00
MO Center= -1.4D-01, 7.1D-01, 2.7D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.527491 3 C s 39 -4.636938 2 C s
97 -3.703232 4 C s 72 -3.635528 3 C s
54 2.979736 2 C dxy 225 2.906002 8 C s
155 2.854507 6 C s 130 2.253590 5 C s
151 -2.239495 6 C s 159 -2.153754 6 C s
Vector 284 Occ=0.000000D+00 E= 4.073236D+00
MO Center= 6.0D-02, 1.1D+00, 1.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -3.601066 4 C s 82 -3.576209 3 C dxx
320 -3.538932 13 H s 14 3.471766 1 C s
112 -3.460878 4 C dxy 155 3.288019 6 C s
114 3.029376 4 C dyy 93 2.874613 4 C s
83 -2.646122 3 C dxy 72 -2.555915 3 C s
Vector 285 Occ=0.000000D+00 E= 4.083729D+00
MO Center= -6.7D-01, 8.9D-01, 2.5D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.458558 1 C s 155 -11.315058 6 C s
97 -11.134049 4 C s 126 10.136215 5 C s
68 9.084377 3 C s 39 -5.581690 2 C s
300 5.222506 11 H s 6 -4.761356 1 C s
27 -4.116428 1 C dyy 156 -3.822751 6 C px
Vector 286 Occ=0.000000D+00 E= 4.096620D+00
MO Center= -1.0D-01, 3.7D-01, 1.8D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.830761 2 C s 68 -6.280048 3 C s
155 6.031383 6 C s 10 -5.374895 1 C s
169 -5.167958 6 C dxx 330 4.682739 14 H s
56 -3.873869 2 C dyy 151 -3.755742 6 C s
310 3.443017 12 H s 300 -3.133979 11 H s
Vector 287 Occ=0.000000D+00 E= 4.114261D+00
MO Center= -2.3D-01, 9.7D-01, 1.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.723535 2 C s 10 -6.457368 1 C s
310 4.461759 12 H s 35 -3.823583 2 C s
330 -3.590863 14 H s 56 -3.446797 2 C dyy
169 3.014557 6 C dxx 72 -2.970627 3 C s
126 -2.717193 5 C s 41 -2.662698 2 C py
Vector 288 Occ=0.000000D+00 E= 4.146308D+00
MO Center= -5.4D-01, 8.7D-01, 1.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.109519 5 C s 155 -4.518918 6 C s
93 3.775761 4 C s 320 -3.468519 13 H s
111 3.329415 4 C dxx 122 -3.305025 5 C s
35 3.239316 2 C s 114 3.112978 4 C dyy
56 2.806282 2 C dyy 82 -2.763527 3 C dxx
Vector 289 Occ=0.000000D+00 E= 4.169678D+00
MO Center= 5.4D-01, 6.2D-01, 1.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.355522 1 C s 39 -5.113898 2 C s
82 4.219858 3 C dxx 72 3.724606 3 C s
70 3.641839 3 C py 98 3.490193 4 C px
126 2.975045 5 C s 112 2.781151 4 C dxy
320 2.619652 13 H s 155 -2.450895 6 C s
Vector 290 Occ=0.000000D+00 E= 4.190727D+00
MO Center= 3.3D-01, 9.3D-01, 2.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 3.671086 6 C dxx 330 -3.512882 14 H s
72 -3.153218 3 C s 39 -3.135123 2 C s
155 2.339028 6 C s 141 -2.295802 5 C dxy
70 2.251353 3 C py 143 -2.238780 5 C dyy
14 2.046861 1 C s 114 1.966400 4 C dyy
Vector 291 Occ=0.000000D+00 E= 4.216397D+00
MO Center= 1.2D+00, 1.4D+00, 4.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.529996 3 C s 130 -4.779863 5 C s
126 3.400686 5 C s 6 -2.857338 1 C s
310 -2.744427 12 H s 93 2.708698 4 C s
10 2.633676 1 C s 320 -2.546660 13 H s
114 2.532587 4 C dyy 27 -2.335760 1 C dyy
Vector 292 Occ=0.000000D+00 E= 4.277417D+00
MO Center= -1.9D+00, 6.9D-01, 4.8D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 4.954057 6 C py 12 3.600349 1 C py
10 -3.569823 1 C s 126 3.370543 5 C s
127 -3.214519 5 C px 6 3.124972 1 C s
128 3.103167 5 C py 24 2.935301 1 C dxx
11 2.846099 1 C px 169 -2.810383 6 C dxx
Vector 293 Occ=0.000000D+00 E= 4.315045D+00
MO Center= -1.8D-01, 1.6D+00, 9.4D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.152881 1 C s 40 4.928266 2 C px
11 4.521932 1 C px 39 -4.007704 2 C s
70 -3.983576 3 C py 25 -3.727576 1 C dxy
225 3.062229 8 C s 159 -2.997439 6 C s
157 2.776578 6 C py 73 -2.606081 3 C px
Vector 294 Occ=0.000000D+00 E= 4.346561D+00
MO Center= -3.5D-01, 1.0D+00, 3.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.567612 2 C s 25 5.571942 1 C dxy
130 -5.263254 5 C s 54 5.186606 2 C dxy
310 -5.172529 12 H s 68 -4.935921 3 C s
10 -4.827206 1 C s 300 4.425069 11 H s
14 4.222171 1 C s 70 -3.718212 3 C py
Vector 295 Occ=0.000000D+00 E= 4.394379D+00
MO Center= -2.2D-01, -5.2D-02, -2.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 6.983325 3 C py 40 -5.616597 2 C px
127 5.300369 5 C px 98 5.213209 4 C px
157 -4.655003 6 C py 99 4.103212 4 C py
11 -3.811668 1 C px 68 -3.309528 3 C s
126 2.932097 5 C s 72 -2.661448 3 C s
Vector 296 Occ=0.000000D+00 E= 4.478510D+00
MO Center= -2.8D-01, 1.8D-01, -9.9D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.636177 1 C s 85 4.617729 3 C dyy
172 -4.259090 6 C dyy 112 -4.178248 4 C dxy
35 -3.965813 2 C s 53 -3.964329 2 C dxx
64 3.854482 3 C s 141 -3.870153 5 C dxy
24 3.672306 1 C dxx 300 -3.660802 11 H s
Vector 297 Occ=0.000000D+00 E= 4.533711D+00
MO Center= -4.8D-02, 4.2D-01, -1.5D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.165702 3 C s 97 -7.316802 4 C s
39 -6.746469 2 C s 112 6.128485 4 C dxy
330 -5.870407 14 H s 169 4.858702 6 C dxx
72 -4.781066 3 C s 85 -4.417351 3 C dyy
300 4.434097 11 H s 320 3.963750 13 H s
Vector 298 Occ=0.000000D+00 E= 4.601787D+00
MO Center= -1.8D+00, -1.9D+00, 8.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 11.695301 7 Cl s 196 -8.435511 7 Cl s
155 6.630278 6 C s 179 6.330709 7 Cl s
97 5.876567 4 C s 126 -5.893689 5 C s
68 -4.578018 3 C s 206 -4.483865 7 Cl dxx
209 -4.459976 7 Cl dyy 211 -4.405239 7 Cl dzz
Vector 299 Occ=0.000000D+00 E= 4.675538D+00
MO Center= -9.4D-01, 1.2D+00, -9.3D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.059337 2 C s 320 2.580798 13 H s
155 2.125395 6 C s 72 -2.113962 3 C s
300 -1.993740 11 H s 10 1.910209 1 C s
97 -1.809199 4 C s 68 -1.757009 3 C s
112 1.708672 4 C dxy 126 -1.689843 5 C s
Vector 300 Occ=0.000000D+00 E= 4.808148D+00
MO Center= -5.5D-01, 3.6D-01, -6.4D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.967031 3 C s 180 2.963022 7 Cl s
68 2.772739 3 C s 155 -2.683578 6 C s
310 -2.695642 12 H s 330 2.450819 14 H s
112 2.063502 4 C dxy 130 -2.036806 5 C s
169 -2.012644 6 C dxx 56 1.972983 2 C dyy
Vector 301 Occ=0.000000D+00 E= 4.929796D+00
MO Center= -4.7D-01, 6.1D-01, -2.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.410773 4 C dxy 97 -2.273772 4 C s
225 -2.271748 8 C s 320 2.134831 13 H s
25 -2.012633 1 C dxy 155 -1.898436 6 C s
73 1.821572 3 C px 180 1.829816 7 Cl s
10 1.646597 1 C s 141 1.651906 5 C dxy
Vector 302 Occ=0.000000D+00 E= 5.015096D+00
MO Center= 2.7D+00, 1.7D+00, 4.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.320031 3 C s 14 -5.366866 1 C s
44 -3.563867 2 C px 130 -2.940330 5 C s
15 -1.996397 1 C px 102 -1.906698 4 C px
103 -1.867533 4 C py 131 -1.735188 5 C px
159 -1.598558 6 C s 225 1.403950 8 C s
Vector 303 Occ=0.000000D+00 E= 5.062344D+00
MO Center= 1.5D+00, -1.9D-01, -4.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.516270 5 C s 72 -3.107645 3 C s
102 2.299391 4 C px 10 -1.611781 1 C s
39 1.550985 2 C s 155 1.115853 6 C s
249 -1.084978 9 O pz 123 -0.992282 5 C px
44 0.982208 2 C px 151 -0.986937 6 C s
Vector 304 Occ=0.000000D+00 E= 5.082830D+00
MO Center= -3.2D-01, 5.4D-01, -1.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.882150 3 C s 130 -3.506760 5 C s
225 -2.166441 8 C s 14 -2.002403 1 C s
160 1.919643 6 C px 221 -1.860878 8 C s
151 -1.582431 6 C s 152 -1.531132 6 C px
131 -1.521943 5 C px 45 1.508469 2 C py
Vector 305 Occ=0.000000D+00 E= 5.092329D+00
MO Center= 7.0D-01, 8.8D-02, -1.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.191769 3 C dxy 35 1.591539 2 C s
66 -1.540146 3 C py 95 -1.515762 4 C py
103 1.500571 4 C py 70 -1.403358 3 C py
14 1.369599 1 C s 37 -1.355428 2 C py
132 -1.357612 5 C py 141 1.258968 5 C dxy
Vector 306 Occ=0.000000D+00 E= 5.168536D+00
MO Center= -1.3D+00, 1.5D+00, -1.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 4.560789 1 C dxy 169 3.852299 6 C dxx
54 3.830872 2 C dxy 300 3.620539 11 H s
27 -3.379676 1 C dyy 330 -2.981731 14 H s
6 -2.939161 1 C s 97 2.872083 4 C s
56 2.853467 2 C dyy 310 -2.814836 12 H s
Vector 307 Occ=0.000000D+00 E= 5.266674D+00
MO Center= 7.6D-01, 1.6D-01, -2.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.581919 5 C s 123 2.002530 5 C px
153 -1.973779 6 C py 170 -1.967404 6 C dxy
94 1.883344 4 C px 72 -1.778757 3 C s
66 1.636849 3 C py 54 1.573535 2 C dxy
222 1.552153 8 C px 36 -1.514810 2 C px
Vector 308 Occ=0.000000D+00 E= 5.294080D+00
MO Center= 1.2D+00, 2.9D-01, -2.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 4.078571 3 C dxy 66 -2.223072 3 C py
56 2.190781 2 C dyy 36 1.983040 2 C px
170 1.715011 6 C dxy 7 1.680801 1 C px
153 1.582791 6 C py 222 1.585636 8 C px
236 1.530743 8 C dxy 69 1.520356 3 C px
Vector 309 Occ=0.000000D+00 E= 5.593215D+00
MO Center= 2.6D+00, 1.5D+00, 3.5D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 1.781402 10 O px 221 -1.719957 8 C s
72 1.710288 3 C s 130 -1.558536 5 C s
250 -1.477966 9 O s 238 1.314727 8 C dyy
217 1.223453 8 C s 272 -1.164170 10 O px
222 1.114336 8 C px 223 -1.102785 8 C py
Vector 310 Occ=0.000000D+00 E= 6.013705D+00
MO Center= 2.6D+00, 1.2D+00, 1.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.432895 3 C s 14 -1.808339 1 C s
218 1.627977 8 C px 221 -1.486292 8 C s
112 1.442346 4 C dxy 39 -1.342493 2 C s
277 1.315604 10 O py 82 1.297214 3 C dxx
54 -1.187307 2 C dxy 68 1.189037 3 C s
Vector 311 Occ=0.000000D+00 E= 6.365730D+00
MO Center= 2.7D+00, 4.5D-01, -2.4D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
236 2.352350 8 C dxy 97 2.267356 4 C s
219 2.275738 8 C py 217 -1.679644 8 C s
248 1.589731 9 O py 250 1.375722 9 O s
70 1.366876 3 C py 220 1.341969 8 C pz
237 1.285235 8 C dxz 235 -1.076872 8 C dxx
Vector 312 Occ=0.000000D+00 E= 6.788418D+00
MO Center= 2.9D+00, 1.6D-01, -4.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.422233 3 C py 260 -1.310532 9 O dxz
39 -1.142601 2 C s 98 0.878913 4 C px
130 0.783466 5 C s 14 -0.690273 1 C s
262 -0.684203 9 O dyz 266 0.679180 9 O dxz
127 0.606002 5 C px 225 0.569289 8 C s
Vector 313 Occ=0.000000D+00 E= 6.855500D+00
MO Center= 2.8D+00, 1.4D+00, 2.6D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
289 1.455085 10 O dxz 70 -1.217340 3 C py
288 -0.961772 10 O dxy 130 -0.949768 5 C s
39 0.942753 2 C s 97 -0.914016 4 C s
40 0.862004 2 C px 295 -0.830818 10 O dxz
294 0.630768 10 O dxy 83 -0.598821 3 C dxy
Vector 314 Occ=0.000000D+00 E= 6.876959D+00
MO Center= 2.9D+00, -1.5D-01, -5.9D-01, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.713673 3 C s 259 -1.137197 9 O dxy
236 -1.114334 8 C dxy 14 -1.050951 1 C s
127 -0.953393 5 C px 223 -0.920344 8 C py
250 -0.880175 9 O s 262 -0.881340 9 O dyz
279 0.879051 10 O s 98 -0.839038 4 C px
Vector 315 Occ=0.000000D+00 E= 6.974608D+00
MO Center= 2.8D+00, 1.3D+00, 2.0D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.850638 4 C s 72 0.823100 3 C s
290 0.814301 10 O dyy 225 -0.810113 8 C s
70 0.801227 3 C py 291 -0.785892 10 O dyz
292 -0.738205 10 O dzz 159 0.726163 6 C s
54 0.585385 2 C dxy 85 0.558805 3 C dyy
Vector 316 Occ=0.000000D+00 E= 7.089807D+00
MO Center= 2.9D+00, 9.2D-02, -4.5D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 -0.930748 9 O dxz 69 0.891652 3 C px
85 -0.841183 3 C dyy 266 0.737073 9 O dxz
72 0.732338 3 C s 262 0.717790 9 O dyz
112 0.662911 4 C dxy 261 -0.664979 9 O dyy
263 0.644242 9 O dzz 289 0.627326 10 O dxz
Vector 317 Occ=0.000000D+00 E= 7.167170D+00
MO Center= 2.8D+00, 1.1D+00, 8.5D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 2.736948 10 O s 236 2.075495 8 C dxy
83 1.573222 3 C dxy 223 -1.399051 8 C py
280 -1.308338 10 O px 217 -1.016469 8 C s
340 -0.947261 15 H s 237 0.929954 8 C dxz
254 -0.872314 9 O s 298 -0.848976 10 O dzz
Vector 318 Occ=0.000000D+00 E= 7.228464D+00
MO Center= 2.8D+00, 6.4D-01, -1.5D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.369670 9 O s 279 -3.036849 10 O s
223 1.871385 8 C py 236 1.500190 8 C dxy
252 1.205301 9 O py 83 1.167397 3 C dxy
291 1.169299 10 O dyz 224 1.142909 8 C pz
221 1.062107 8 C s 262 -1.031624 9 O dyz
Vector 319 Occ=0.000000D+00 E= 7.301986D+00
MO Center= 2.9D+00, 5.5D-01, -2.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 3.459904 10 O s 250 2.661947 9 O s
72 -2.349794 3 C s 238 -2.004196 8 C dyy
340 -1.872478 15 H s 280 -1.730142 10 O px
69 1.664064 3 C px 14 1.554066 1 C s
239 -1.541835 8 C dyz 283 -1.541657 10 O s
Vector 320 Occ=0.000000D+00 E= 7.391197D+00
MO Center= 2.9D+00, 1.0D+00, 5.1D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.601948 9 O s 68 -3.218357 3 C s
235 -2.770408 8 C dxx 279 2.740116 10 O s
225 2.698353 8 C s 39 2.654312 2 C s
217 -2.394865 8 C s 97 2.000848 4 C s
238 -1.905672 8 C dyy 221 1.895492 8 C s
Vector 321 Occ=0.000000D+00 E= 7.482444D+00
MO Center= 2.9D+00, 1.3D+00, 2.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 -1.807794 15 H s 279 1.657164 10 O s
294 -1.539021 10 O dxy 222 1.424513 8 C px
225 -1.424598 8 C s 72 1.408593 3 C s
288 1.396307 10 O dxy 235 -1.305590 8 C dxx
159 1.293011 6 C s 130 -1.251307 5 C s
Vector 322 Occ=0.000000D+00 E= 8.528819D+00
MO Center= -8.1D-01, 3.1D-01, 3.1D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.393452 5 C s 151 3.149255 6 C s
93 3.022426 4 C s 35 2.805540 2 C s
6 2.714061 1 C s 155 2.556044 6 C s
97 2.396288 4 C s 64 2.359441 3 C s
126 2.278188 5 C s 196 -2.142461 7 Cl s
Vector 323 Occ=0.000000D+00 E= 8.662174D+00
MO Center= -6.5D-01, 5.8D-01, -2.4D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -4.068492 5 C s 35 4.044611 2 C s
126 -3.258476 5 C s 6 3.061367 1 C s
39 2.976259 2 C s 10 2.403138 1 C s
93 -2.200448 4 C s 97 -1.904144 4 C s
52 -1.833582 2 C dzz 50 -1.821571 2 C dyy
Vector 324 Occ=0.000000D+00 E= 8.679713D+00
MO Center= -4.9D-01, 4.5D-01, -1.0D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.206263 3 C s 151 -3.526056 6 C s
68 3.354229 3 C s 93 3.197001 4 C s
155 -3.121640 6 C s 6 -2.809572 1 C s
10 -1.998413 1 C s 81 -1.921037 3 C dzz
76 -1.898342 3 C dxx 79 -1.887018 3 C dyy
Vector 325 Occ=0.000000D+00 E= 8.836343D+00
MO Center= 2.1D+00, 5.8D-01, -1.4D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 7.986375 8 C s 217 5.715090 8 C s
72 -4.875950 3 C s 232 -3.072939 8 C dyy
234 -3.055469 8 C dzz 229 -3.035260 8 C dxx
238 -2.959358 8 C dyy 240 -2.772024 8 C dzz
235 -2.740063 8 C dxx 130 2.563575 5 C s
Vector 326 Occ=0.000000D+00 E= 8.910237D+00
MO Center= -6.8D-01, 4.2D-01, 2.1D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.159520 5 C s 72 -5.794726 3 C s
39 -5.765664 2 C s 126 -5.194717 5 C s
225 4.788354 8 C s 155 3.763985 6 C s
122 -3.281337 5 C s 35 -3.074495 2 C s
14 -2.902704 1 C s 159 -2.890415 6 C s
Vector 327 Occ=0.000000D+00 E= 8.918909D+00
MO Center= -7.5D-01, 5.5D-01, -7.5D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.666881 3 C s 14 -6.472832 1 C s
10 5.500516 1 C s 155 -5.209600 6 C s
97 4.951645 4 C s 68 -4.458280 3 C s
6 2.987322 1 C s 151 -2.791058 6 C s
93 2.705755 4 C s 64 -2.541707 3 C s
Vector 328 Occ=0.000000D+00 E= 9.026129D+00
MO Center= -4.1D-01, 5.7D-01, -1.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.220544 3 C s 39 -6.732244 2 C s
97 -6.533178 4 C s 10 6.355411 1 C s
126 5.949387 5 C s 155 -5.649536 6 C s
35 -2.517160 2 C s 64 2.393681 3 C s
6 2.358515 1 C s 93 -2.351754 4 C s
Vector 329 Occ=0.000000D+00 E= 1.434542D+01
MO Center= -2.0D+00, -2.4D+00, 9.5D-02, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 5.526162 7 Cl s 179 4.868421 7 Cl s
196 -3.762340 7 Cl s 177 -3.142967 7 Cl s
200 -2.657229 7 Cl dxx 203 -2.658359 7 Cl dyy
205 -2.659186 7 Cl dzz 206 -2.166386 7 Cl dxx
209 -2.152696 7 Cl dyy 211 -2.158162 7 Cl dzz
Vector 330 Occ=0.000000D+00 E= 1.762212D+01
MO Center= 2.9D+00, 1.1D+00, 9.8D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.501922 10 O s 279 4.644323 10 O s
246 4.393552 9 O s 250 3.360363 9 O s
72 -3.278906 3 C s 225 2.841473 8 C s
287 -2.742816 10 O dxx 290 -2.735535 10 O dyy
292 -2.744707 10 O dzz 283 -2.221903 10 O s
Vector 331 Occ=0.000000D+00 E= 1.785109D+01
MO Center= 2.9D+00, 3.6D-01, -3.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.270097 9 O s 250 6.139884 9 O s
275 -4.223976 10 O s 279 -4.189016 10 O s
258 -2.753683 9 O dxx 261 -2.750650 9 O dyy
263 -2.753665 9 O dzz 264 -2.326444 9 O dxx
269 -2.333669 9 O dzz 267 -2.299820 9 O dyy
Vector 332 Occ=0.000000D+00 E= 2.586219D+01
MO Center= -2.0D+00, -2.3D+00, 9.5D-02, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 3.443202 7 Cl pz 183 3.411716 7 Cl pz
189 -2.433665 7 Cl pz 192 1.289864 7 Cl pz
195 -0.615149 7 Cl pz 199 0.288743 7 Cl pz
144 0.173208 5 C dyz 72 -0.164302 3 C s
104 -0.156270 4 C pz 162 -0.147307 6 C pz
Vector 333 Occ=0.000000D+00 E= 2.621564D+01
MO Center= -2.0D+00, -2.3D+00, 9.5D-02, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.128328 7 Cl px 181 3.109956 7 Cl px
187 -2.274921 7 Cl px 14 1.874227 1 C s
127 -1.866463 5 C px 97 1.746877 4 C s
185 -1.518837 7 Cl py 182 -1.509933 7 Cl py
155 -1.457903 6 C s 98 -1.350435 4 C px
Vector 334 Occ=0.000000D+00 E= 2.764859D+01
MO Center= -2.0D+00, -2.3D+00, 9.3D-02, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.836172 4 C s 155 4.633391 6 C s
126 -4.068705 5 C s 68 -3.746297 3 C s
10 -3.613588 1 C s 182 -3.256936 7 Cl py
185 -3.233392 7 Cl py 128 -2.740338 5 C py
188 2.648426 7 Cl py 39 2.514487 2 C s
Vector 335 Occ=0.000000D+00 E= 3.450873D+01
MO Center= -7.2D-01, 5.1D-01, -4.1D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.962222 1 C s 97 2.757119 4 C s
126 2.741695 5 C s 6 2.711214 1 C s
35 2.716666 2 C s 151 2.709182 6 C s
93 2.692562 4 C s 196 -2.640344 7 Cl s
122 2.378488 5 C s 155 2.296115 6 C s
Vector 336 Occ=0.000000D+00 E= 3.564693D+01
MO Center= -3.9D-02, 3.5D-01, -3.6D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 6.918757 8 C s 155 -6.007133 6 C s
151 -4.020572 6 C s 97 3.583530 4 C s
217 3.362383 8 C s 147 3.132815 6 C s
213 -2.945406 8 C s 68 -2.716853 3 C s
169 2.469644 6 C dxx 72 2.199855 3 C s
Vector 337 Occ=0.000000D+00 E= 3.582041D+01
MO Center= 9.3D-02, 6.5D-01, -2.5D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.541429 2 C s 35 4.131477 2 C s
93 -3.948845 4 C s 97 -3.757045 4 C s
130 -3.772785 5 C s 14 3.431525 1 C s
31 -3.253733 2 C s 89 2.891886 4 C s
221 2.549084 8 C s 53 -2.418705 2 C dxx
Vector 338 Occ=0.000000D+00 E= 3.591146D+01
MO Center= -9.7D-01, 1.0D+00, -6.4D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.659932 1 C s 14 -7.512999 1 C s
72 6.149318 3 C s 6 4.391086 1 C s
2 -3.626885 1 C s 68 -3.612660 3 C s
126 -3.474151 5 C s 97 3.415279 4 C s
27 -2.823059 1 C dyy 130 2.740055 5 C s
Vector 339 Occ=0.000000D+00 E= 3.605264D+01
MO Center= 4.9D-01, 6.8D-01, -5.2D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.768339 3 C s 221 -5.822221 8 C s
130 -4.297833 5 C s 155 -4.307275 6 C s
217 -3.532871 8 C s 225 -3.544212 8 C s
35 3.149075 2 C s 39 2.941019 2 C s
213 2.944434 8 C s 159 2.715441 6 C s
Vector 340 Occ=0.000000D+00 E= 3.613182D+01
MO Center= -1.8D-01, -5.2D-02, -4.6D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.219488 3 C s 130 -6.280192 5 C s
68 -6.024957 3 C s 126 5.978553 5 C s
225 -5.147620 8 C s 64 -4.561105 3 C s
122 4.175428 5 C s 60 3.349545 3 C s
118 -3.140069 5 C s 143 -2.722269 5 C dyy
Vector 341 Occ=0.000000D+00 E= 3.648368D+01
MO Center= -3.7D-01, 3.1D-01, -1.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -5.565640 4 C s 68 5.178271 3 C s
126 5.011035 5 C s 39 -3.826665 2 C s
155 -3.842696 6 C s 10 3.543091 1 C s
221 -3.212360 8 C s 93 -3.122641 4 C s
151 -3.055726 6 C s 35 -2.976721 2 C s
Vector 342 Occ=0.000000D+00 E= 6.692091D+01
MO Center= 2.9D+00, 8.5D-01, -3.6D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.067186 9 O s 275 4.075819 10 O s
279 3.964505 10 O s 72 -3.548465 3 C s
246 3.543092 9 O s 271 -3.237782 10 O s
225 3.218138 8 C s 242 -2.865313 9 O s
283 -2.142059 10 O s 270 2.028652 10 O s
Vector 343 Occ=0.000000D+00 E= 6.758497D+01
MO Center= 2.9D+00, 6.1D-01, -1.7D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 5.773343 9 O s 279 -4.891646 10 O s
246 3.869182 9 O s 275 -3.462662 10 O s
242 -3.277542 9 O s 271 2.906485 10 O s
283 2.173673 10 O s 241 2.036953 9 O s
264 -1.957453 9 O dxx 269 -1.963628 9 O dzz
Vector 344 Occ=0.000000D+00 E= 2.211154D+02
MO Center= -2.0D+00, -2.3D+00, 9.5D-02, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 1.979243 7 Cl s 177 -1.767225 7 Cl s
175 -1.555324 7 Cl s 180 1.237326 7 Cl s
179 1.087718 7 Cl s 196 -0.862771 7 Cl s
178 0.772513 7 Cl s 200 -0.627743 7 Cl dxx
203 -0.627902 7 Cl dyy 205 -0.628140 7 Cl dzz
center of mass
--------------
x = -0.01028345 y = -0.12926868 z = -0.00969817
moments of inertia (a.u.)
------------------
1290.330457845419 -800.664320780551 69.129080889010
-800.664320780551 2126.951643516094 -23.250859211706
69.129080889010 -23.250859211706 3339.265608719772
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 -1.354265 -0.361408 -0.361408 -0.631450
1 0 1 0 1.269631 1.692476 1.692476 -2.115322
1 0 0 1 0.539643 0.310548 0.310548 -0.081453
2 2 0 0 -56.213480 -563.944203 -563.944203 1071.674927
2 1 1 0 -0.908426 -195.619499 -195.619499 390.330573
2 1 0 1 2.771511 16.952953 16.952953 -31.134395
2 0 2 0 -42.910007 -349.072807 -349.072807 655.235608
2 0 1 1 0.833764 -7.307917 -7.307917 15.449598
2 0 0 2 -49.094237 -35.020307 -35.020307 20.946377
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 15
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 348
number of shells: 144
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
Cl 1.00 88 18.0 590
O 0.60 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 754
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=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.717560 3.065802 -0.013283 -0.000382 0.000528 -0.001089
2 C -0.098721 3.264466 -0.048626 0.000207 -0.000842 0.000335
3 C 1.392100 1.091241 -0.075367 0.000576 0.000130 -0.000137
4 C 0.248146 -1.285746 -0.036656 -0.000578 -0.001150 0.000930
5 C -2.358712 -1.442172 0.066503 0.001572 0.002904 0.000143
6 C -3.865653 0.707423 0.065856 -0.000079 -0.000745 -0.000217
7 Cl -3.808763 -4.432647 0.178781 -0.000949 -0.001622 0.000121
8 C 4.217895 1.177886 -0.228974 0.000313 0.001767 -0.000927
9 O 5.456348 -0.450661 -1.204866 -0.000556 0.000609 0.000109
10 O 5.374070 3.206686 0.825541 0.001306 -0.004349 -0.001257
11 H -3.868921 4.750436 -0.043996 0.000439 -0.000408 -0.000142
12 H 0.754666 5.120121 -0.133860 -0.000156 -0.000226 0.000606
13 H 1.406079 -2.960435 -0.104033 -0.000345 0.000596 -0.000201
14 H -5.895827 0.530998 0.126071 0.000496 0.000000 0.000225
15 H 4.173205 4.276960 1.692975 -0.001862 0.002807 0.001502
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 62.03 |
----------------------------------------
| WALL | 0.03 | 62.11 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 5 -880.58133055 -1.9D-04 0.00358 0.00061 0.04968 0.17153 2203.9
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 1.38994 -0.00035
2 Stretch 1 6 1.38866 -0.00021
3 Stretch 1 11 1.07991 -0.00058
4 Stretch 2 3 1.39468 -0.00089
5 Stretch 2 12 1.08178 -0.00030
6 Stretch 3 4 1.39608 0.00020
7 Stretch 3 8 1.49826 -0.00074
8 Stretch 4 5 1.38305 -0.00080
9 Stretch 4 13 1.07801 -0.00068
10 Stretch 5 6 1.38919 -0.00080
11 Stretch 5 7 1.75972 0.00188
12 Stretch 6 14 1.07884 -0.00049
13 Stretch 8 9 1.19953 -0.00079
14 Stretch 8 10 1.35585 -0.00137
15 Stretch 10 15 0.96711 0.00358
16 Bend 1 2 3 120.11611 0.00009
17 Bend 1 2 12 119.04130 -0.00008
18 Bend 1 6 5 118.99675 0.00001
19 Bend 1 6 14 120.95302 0.00002
20 Bend 2 1 6 120.30428 -0.00013
21 Bend 2 1 11 119.99234 -0.00001
22 Bend 2 3 4 119.83527 -0.00012
23 Bend 2 3 8 122.67507 -0.00005
24 Bend 3 2 12 120.79340 -0.00002
25 Bend 3 4 5 119.14337 -0.00013
26 Bend 3 4 13 119.58571 0.00003
27 Bend 3 8 9 123.13810 -0.00035
28 Bend 3 8 10 116.88964 0.00053
29 Bend 4 3 8 117.46038 0.00016
30 Bend 4 5 6 121.56973 0.00027
31 Bend 4 5 7 119.34642 -0.00001
32 Bend 5 4 13 121.26869 0.00010
33 Bend 5 6 14 120.05022 -0.00003
34 Bend 6 1 11 119.70329 0.00014
35 Bend 6 5 7 119.08229 -0.00026
36 Bend 8 10 15 111.25715 0.00073
37 Bend 9 8 10 119.96885 -0.00019
38 Torsion 1 2 3 4 -0.74865 -0.00027
39 Torsion 1 2 3 8 177.23202 -0.00028
40 Torsion 1 6 5 4 -0.69585 -0.00010
41 Torsion 1 6 5 7 179.76182 -0.00002
42 Torsion 2 1 6 5 -1.05895 -0.00009
43 Torsion 2 1 6 14 178.94557 -0.00017
44 Torsion 2 3 4 5 -0.96871 0.00008
45 Torsion 2 3 4 13 178.49481 0.00002
46 Torsion 2 3 8 9 -150.04679 0.00010
47 Torsion 2 3 8 10 30.62570 0.00040
48 Torsion 3 2 1 6 1.77600 0.00028
49 Torsion 3 2 1 11 -178.33426 0.00013
50 Torsion 3 4 5 6 1.70609 0.00011
51 Torsion 3 4 5 7 -178.75276 0.00003
52 Torsion 3 8 10 15 5.32558 -0.00036
53 Torsion 4 3 2 12 -178.17361 -0.00017
54 Torsion 4 3 8 9 27.97911 0.00008
55 Torsion 4 3 8 10 -151.34840 0.00039
56 Torsion 4 5 6 14 179.29967 -0.00003
57 Torsion 5 4 3 8 -179.05315 0.00009
58 Torsion 5 6 1 11 179.05099 0.00005
59 Torsion 6 1 2 12 179.24591 0.00018
60 Torsion 6 5 4 13 -177.74809 0.00017
61 Torsion 7 5 4 13 1.79306 0.00009
62 Torsion 7 5 6 14 -0.24266 0.00005
63 Torsion 8 3 2 12 -0.19295 -0.00018
64 Torsion 8 3 4 13 0.41037 0.00003
65 Torsion 9 8 10 15 -174.02439 -0.00006
66 Torsion 11 1 2 12 -0.86435 0.00003
67 Torsion 11 1 6 14 -0.94448 -0.00002
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=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
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 : 15
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 348
number of shells: 144
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
Cl 1.00 88 18.0 590
O 0.60 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 754
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 : 8.83580E-07
Largest S eigenvalue : 7.92982E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
8.84D-07 1.93D-06 4.87D-06 7.93D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 2207.4
Time prior to 1st pass: 2207.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250070
Stack Space remaining (MW): 62.26 62256996
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -880.5807699345 -1.43D+03 4.20D-04 3.39D-03 2232.5
d= 0,ls=0.0,diis 2 -880.5814026929 -6.33D-04 5.64D-05 5.65D-05 2257.6
d= 0,ls=0.0,diis 3 -880.5814081571 -5.46D-06 2.62D-05 4.09D-05 2282.0
d= 0,ls=0.0,diis 4 -880.5814115633 -3.41D-06 8.37D-06 1.33D-05 2307.2
d= 0,ls=0.0,diis 5 -880.5814128233 -1.26D-06 3.36D-06 9.96D-07 2331.7
d= 0,ls=0.0,diis 6 -880.5814129129 -8.95D-08 1.28D-06 1.20D-07 2356.3
Total DFT energy = -880.581412912879
One electron energy = -2296.870032021817
Coulomb energy = 951.791112873666
Exchange-Corr. energy = -85.329446501661
Nuclear repulsion energy = 549.826952736933
Numeric. integr. density = 80.000016456504
Total iterative time = 148.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.015707D+02
MO Center= -2.0D+00, -2.3D+00, 8.1D-02, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.653933 7 Cl s 175 0.411634 7 Cl s
Vector 2 Occ=2.000000D+00 E=-1.919264D+01
MO Center= 2.8D+00, 1.7D+00, 4.2D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.552679 10 O s 271 0.463346 10 O s
279 0.034426 10 O s
Vector 3 Occ=2.000000D+00 E=-1.912921D+01
MO Center= 2.9D+00, -2.6D-01, -6.1D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.552659 9 O s 242 0.463373 9 O s
250 0.038933 9 O s
Vector 4 Occ=2.000000D+00 E=-1.032613D+01
MO Center= 2.2D+00, 6.2D-01, -1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.565292 8 C s 213 0.453029 8 C s
221 0.065288 8 C s 72 -0.036082 3 C s
217 0.032027 8 C s
Vector 5 Occ=2.000000D+00 E=-1.026610D+01
MO Center= -1.2D+00, -7.7D-01, 3.0D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565246 5 C s 118 0.452801 5 C s
126 0.050197 5 C s 130 -0.042989 5 C s
122 0.036326 5 C s 72 0.030526 3 C s
Vector 6 Occ=2.000000D+00 E=-1.022772D+01
MO Center= 7.4D-01, 5.8D-01, -3.5D-02, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564693 3 C s 60 0.452202 3 C s
72 -0.053208 3 C s 68 0.051894 3 C s
64 0.036108 3 C s 225 0.026044 8 C s
14 0.025441 1 C s
Vector 7 Occ=2.000000D+00 E=-1.021972D+01
MO Center= -6.3D-02, 1.7D+00, -1.7D-02, r^2= 4.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.562138 2 C s 31 0.450285 2 C s
1 0.054516 1 C s 39 0.044917 2 C s
2 0.043759 1 C s 35 0.039967 2 C s
130 -0.031691 5 C s
Vector 8 Occ=2.000000D+00 E=-1.021767D+01
MO Center= -2.0D+00, 4.7D-01, 3.2D-02, r^2= 1.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.543943 6 C s 147 0.435798 6 C s
1 0.151839 1 C s 2 0.121737 1 C s
155 0.052605 6 C s 72 -0.035891 3 C s
151 0.035125 6 C s
Vector 9 Occ=2.000000D+00 E=-1.021653D+01
MO Center= -1.5D+00, 1.5D+00, 2.6D-03, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.541618 1 C s 2 0.433922 1 C s
146 -0.153229 6 C s 147 -0.122689 6 C s
10 0.051135 1 C s 30 -0.050985 2 C s
31 -0.040782 2 C s 14 -0.037353 1 C s
72 0.036378 3 C s 6 0.034832 1 C s
Vector 10 Occ=2.000000D+00 E=-1.021531D+01
MO Center= 1.3D-01, -6.8D-01, -2.2D-02, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564973 4 C s 89 0.452569 4 C s
97 0.044255 4 C s 93 0.038954 4 C s
14 -0.032284 1 C s
Vector 11 Occ=2.000000D+00 E=-9.484957D+00
MO Center= -2.0D+00, -2.3D+00, 8.1D-02, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.612124 7 Cl s 177 0.500744 7 Cl s
176 -0.327279 7 Cl s 175 -0.121773 7 Cl s
Vector 12 Occ=2.000000D+00 E=-7.249434D+00
MO Center= -2.0D+00, -2.3D+00, 8.1D-02, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 1.109378 7 Cl py 181 0.538005 7 Cl px
185 0.300009 7 Cl py 184 0.145493 7 Cl px
188 0.047514 7 Cl py 183 -0.036669 7 Cl pz
Vector 13 Occ=2.000000D+00 E=-7.239785D+00
MO Center= -2.0D+00, -2.3D+00, 8.1D-02, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.233122 7 Cl pz 186 0.333336 7 Cl pz
189 0.052116 7 Cl pz 181 0.039967 7 Cl px
Vector 14 Occ=2.000000D+00 E=-7.239368D+00
MO Center= -2.0D+00, -2.3D+00, 8.1D-02, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 1.109709 7 Cl px 182 -0.539046 7 Cl py
184 0.299981 7 Cl px 185 -0.145717 7 Cl py
187 0.046811 7 Cl px 183 -0.026623 7 Cl pz
Vector 15 Occ=2.000000D+00 E=-1.122988D+00
MO Center= 2.6D+00, 1.1D+00, 1.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 0.417198 10 O s 279 0.258997 10 O s
246 0.249666 9 O s 217 0.219196 8 C s
271 -0.140073 10 O s 250 0.139074 9 O s
213 -0.096366 8 C s 221 0.095903 8 C s
270 -0.090872 10 O s 242 -0.084795 9 O s
Vector 16 Occ=2.000000D+00 E=-1.042303D+00
MO Center= 2.7D+00, 5.5D-01, -1.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 0.412722 9 O s 275 -0.316533 10 O s
250 0.284494 9 O s 279 -0.197508 10 O s
242 -0.141623 9 O s 219 -0.114473 8 C py
271 0.105923 10 O s 217 0.104344 8 C s
215 -0.096135 8 C py 241 -0.091971 9 O s
Vector 17 Occ=2.000000D+00 E=-9.201624D-01
MO Center= -1.0D+00, -4.3D-01, 2.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.318346 7 Cl s 122 0.267242 5 C s
93 0.196713 4 C s 151 0.191051 6 C s
178 -0.180740 7 Cl s 35 0.148115 2 C s
64 0.142933 3 C s 6 0.138189 1 C s
180 0.121293 7 Cl s 126 0.102882 5 C s
Vector 18 Occ=2.000000D+00 E=-8.669002D-01
MO Center= -1.0D+00, -5.6D-01, 2.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.480829 7 Cl s 178 -0.271149 7 Cl s
35 -0.205381 2 C s 64 -0.203522 3 C s
180 0.198663 7 Cl s 6 -0.165090 1 C s
177 -0.150257 7 Cl s 196 0.139420 7 Cl s
122 0.085364 5 C s 43 -0.083951 2 C s
Vector 19 Occ=2.000000D+00 E=-7.995102D-01
MO Center= -5.6D-01, 5.3D-01, -6.8D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.264261 6 C s 64 -0.256379 3 C s
6 0.253977 1 C s 93 -0.210397 4 C s
155 0.102908 6 C s 147 -0.098947 6 C s
60 0.095496 3 C s 2 -0.092882 1 C s
68 -0.090199 3 C s 217 -0.090263 8 C s
Vector 20 Occ=2.000000D+00 E=-7.683061D-01
MO Center= -7.6D-01, 1.9D-03, 1.2D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.342667 7 Cl s 35 0.271199 2 C s
122 -0.230622 5 C s 93 -0.211285 4 C s
178 -0.190696 7 Cl s 180 0.155820 7 Cl s
151 -0.122227 6 C s 6 0.115039 1 C s
196 0.109610 7 Cl s 97 -0.105840 4 C s
Vector 21 Occ=2.000000D+00 E=-6.796188D-01
MO Center= 3.0D-01, 5.9D-01, 3.8D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.249258 8 C s 151 0.227335 6 C s
93 -0.170239 4 C s 64 0.153143 3 C s
246 -0.127019 9 O s 35 -0.121161 2 C s
250 -0.118821 9 O s 123 -0.109513 5 C px
65 0.106216 3 C px 275 -0.098098 10 O s
Vector 22 Occ=2.000000D+00 E=-6.411071D-01
MO Center= -5.7D-01, 6.3D-01, 1.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.243715 1 C s 122 -0.196420 5 C s
35 -0.183524 2 C s 93 0.170181 4 C s
153 0.139964 6 C py 179 0.128952 7 Cl s
66 -0.121772 3 C py 300 0.105753 11 H s
149 0.099356 6 C py 10 0.096642 1 C s
Vector 23 Occ=2.000000D+00 E=-6.331214D-01
MO Center= 1.8D+00, 1.1D+00, 2.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.240574 10 O py 273 0.164195 10 O py
281 0.155125 10 O py 340 0.150176 15 H s
278 0.149076 10 O pz 217 -0.138716 8 C s
72 -0.133480 3 C s 122 -0.130939 5 C s
339 0.126563 15 H s 218 -0.116779 8 C px
Vector 24 Occ=2.000000D+00 E=-5.754576D-01
MO Center= 1.5D-02, 5.2D-01, 7.6D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.160151 3 C px 179 -0.152277 7 Cl s
37 0.145337 2 C py 122 0.137599 5 C s
217 0.130713 8 C s 95 -0.124573 4 C py
310 0.120604 12 H s 64 -0.113739 3 C s
61 0.110585 3 C px 180 -0.110734 7 Cl s
Vector 25 Occ=2.000000D+00 E=-5.273985D-01
MO Center= -4.9D-01, 4.7D-01, 7.3D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.177192 6 C px 330 -0.149971 14 H s
217 0.136799 8 C s 148 0.126331 6 C px
6 0.125394 1 C s 122 0.124662 5 C s
329 -0.123273 14 H s 93 -0.113740 4 C s
151 -0.109856 6 C s 35 -0.101830 2 C s
Vector 26 Occ=2.000000D+00 E=-5.117764D-01
MO Center= -3.3D-01, 4.6D-01, -1.5D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.170419 6 C py 66 0.166250 3 C py
123 0.161675 5 C px 36 0.150841 2 C px
7 -0.144565 1 C px 94 -0.140336 4 C px
149 0.118161 6 C py 62 0.117345 3 C py
119 0.114261 5 C px 32 0.106236 2 C px
Vector 27 Occ=2.000000D+00 E=-4.786414D-01
MO Center= -8.4D-01, 2.9D-01, 1.4D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.197213 7 Cl py 8 0.154679 1 C py
64 0.151902 3 C s 182 -0.137993 7 Cl py
151 -0.122370 6 C s 300 0.119123 11 H s
299 0.113222 11 H s 180 -0.112386 7 Cl s
95 0.110474 4 C py 124 -0.110005 5 C py
Vector 28 Occ=2.000000D+00 E=-4.727503D-01
MO Center= 2.3D+00, 5.2D-01, -1.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 -0.218350 8 C pz 14 0.208726 1 C s
248 0.178054 9 O py 250 -0.158862 9 O s
216 -0.148501 8 C pz 246 -0.143196 9 O s
277 0.136068 10 O py 278 -0.133278 10 O pz
252 0.130969 9 O py 244 0.125332 9 O py
Vector 29 Occ=2.000000D+00 E=-4.621434D-01
MO Center= -5.1D-01, 3.1D-02, -1.5D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.186085 7 Cl py 124 -0.150431 5 C py
95 -0.135752 4 C py 37 -0.134202 2 C py
182 -0.127017 7 Cl py 190 0.121825 7 Cl px
320 0.121540 13 H s 300 -0.118470 11 H s
8 -0.117616 1 C py 180 -0.116997 7 Cl s
Vector 30 Occ=2.000000D+00 E=-4.602047D-01
MO Center= 2.0D+00, 2.0D-01, -2.9D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.213519 1 C s 250 0.208144 9 O s
249 -0.195387 9 O pz 219 0.179117 8 C py
246 0.165452 9 O s 278 -0.151796 10 O pz
253 -0.144129 9 O pz 245 -0.136648 9 O pz
225 -0.132201 8 C s 248 -0.130369 9 O py
Vector 31 Occ=2.000000D+00 E=-4.231202D-01
MO Center= 1.9D-01, 5.5D-01, 8.6D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 0.181407 10 O px 130 0.166750 5 C s
280 0.143364 10 O px 225 0.142409 8 C s
192 -0.133308 7 Cl pz 125 -0.130957 5 C pz
272 0.125938 10 O px 14 -0.117830 1 C s
279 0.114492 10 O s 72 -0.110990 3 C s
Vector 32 Occ=2.000000D+00 E=-4.208237D-01
MO Center= -3.4D-01, 4.2D-01, 9.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 -0.173411 10 O px 72 0.162989 3 C s
192 -0.152229 7 Cl pz 125 -0.149132 5 C pz
280 -0.133827 10 O px 152 -0.127494 6 C px
130 -0.120171 5 C s 272 -0.120189 10 O px
279 -0.119139 10 O s 154 -0.104247 6 C pz
Vector 33 Occ=2.000000D+00 E=-3.976238D-01
MO Center= 6.3D-01, 4.4D-01, 2.9D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 0.190485 10 O px 218 -0.158380 8 C px
280 0.150512 10 O px 248 -0.142659 9 O py
279 0.142331 10 O s 94 -0.136702 4 C px
272 0.133076 10 O px 130 0.131528 5 C s
123 0.129614 5 C px 191 -0.121221 7 Cl py
Vector 34 Occ=2.000000D+00 E=-3.930986D-01
MO Center= -5.8D-01, 2.7D-01, 5.3D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.178888 3 C py 95 -0.166691 4 C py
191 -0.160798 7 Cl py 37 -0.146651 2 C py
153 -0.145958 6 C py 8 0.140272 1 C py
190 -0.128167 7 Cl px 62 0.125982 3 C py
124 0.125213 5 C py 91 -0.117484 4 C py
Vector 35 Occ=2.000000D+00 E=-3.596497D-01
MO Center= -9.7D-01, -6.2D-01, 6.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.404501 7 Cl pz 183 -0.250511 7 Cl pz
195 0.245882 7 Cl pz 72 0.190836 3 C s
189 0.187793 7 Cl pz 38 -0.158394 2 C pz
67 -0.126890 3 C pz 9 -0.121292 1 C pz
42 -0.119037 2 C pz 34 -0.103987 2 C pz
Vector 36 Occ=2.000000D+00 E=-3.415194D-01
MO Center= 2.5D+00, 7.5D-01, -5.7D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.864871 3 C s 14 -0.498969 1 C s
130 -0.352086 5 C s 44 -0.317140 2 C px
278 0.266309 10 O pz 249 -0.252845 9 O pz
282 0.244413 10 O pz 253 -0.211950 9 O pz
102 -0.202064 4 C px 274 0.182148 10 O pz
Vector 37 Occ=2.000000D+00 E=-3.328457D-01
MO Center= -1.9D+00, -2.1D+00, 6.8D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.486535 7 Cl px 193 0.327626 7 Cl px
181 -0.304552 7 Cl px 191 -0.241228 7 Cl py
187 0.232042 7 Cl px 14 -0.230327 1 C s
194 -0.162382 7 Cl py 182 0.151271 7 Cl py
72 0.137720 3 C s 97 -0.122693 4 C s
Vector 38 Occ=2.000000D+00 E=-3.044851D-01
MO Center= 1.4D+00, 2.4D-01, -2.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.256166 9 O px 251 0.231766 9 O px
243 0.177302 9 O px 248 0.171435 9 O py
252 0.148987 9 O py 130 -0.127687 5 C s
9 -0.124177 1 C pz 72 0.122431 3 C s
154 -0.122724 6 C pz 244 0.119372 9 O py
Vector 39 Occ=2.000000D+00 E=-2.895746D-01
MO Center= 7.3D-01, 2.6D-01, -2.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.228554 9 O px 251 0.208368 9 O px
67 -0.171252 3 C pz 154 0.160106 6 C pz
243 0.158226 9 O px 96 -0.156028 4 C pz
9 0.149589 1 C pz 158 0.131611 6 C pz
71 -0.130379 3 C pz 249 0.130510 9 O pz
Vector 40 Occ=2.000000D+00 E=-2.775507D-01
MO Center= -1.0D+00, -3.6D-01, 2.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.323815 7 Cl pz 195 0.234895 7 Cl pz
125 -0.200843 5 C pz 38 0.198485 2 C pz
183 -0.197356 7 Cl pz 42 0.176424 2 C pz
129 -0.167140 5 C pz 189 0.151751 7 Cl pz
96 -0.143340 4 C pz 34 0.131305 2 C pz
Vector 41 Occ=0.000000D+00 E=-7.626643D-02
MO Center= 2.1D-01, 4.6D-01, -5.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.381904 3 C pz 162 0.301683 6 C pz
158 0.282209 6 C pz 71 0.255664 3 C pz
46 -0.221663 2 C pz 72 0.221651 3 C s
130 -0.208344 5 C s 154 0.204081 6 C pz
224 0.197616 8 C pz 67 0.195961 3 C pz
Vector 42 Occ=0.000000D+00 E=-5.177597D-02
MO Center= -5.9D-01, 5.0D-01, 5.6D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -0.436683 2 C pz 17 0.420754 1 C pz
133 -0.388309 5 C pz 104 0.334759 4 C pz
13 0.315686 1 C pz 129 -0.315869 5 C pz
42 -0.296278 2 C pz 100 0.295417 4 C pz
341 -0.245726 15 H s 283 0.228590 10 O s
Vector 43 Occ=0.000000D+00 E=-2.661890D-02
MO Center= 1.1D-01, 2.6D+00, 5.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 -1.541085 11 H s 225 1.488832 8 C s
312 -1.320686 12 H s 132 1.203719 5 C py
43 1.192654 2 C s 73 -1.104045 3 C px
15 -1.093881 1 C px 130 0.869865 5 C s
72 -0.857095 3 C s 196 0.816242 7 Cl s
Vector 44 Occ=0.000000D+00 E=-6.730282D-03
MO Center= -1.4D+00, 1.0D+00, 3.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.540590 5 C s 196 -2.048670 7 Cl s
332 -1.941431 14 H s 302 -1.731043 11 H s
72 -1.467724 3 C s 160 -1.304094 6 C px
45 -1.273920 2 C py 312 1.258510 12 H s
16 0.969794 1 C py 342 0.877444 15 H s
Vector 45 Occ=0.000000D+00 E=-2.666260D-04
MO Center= -2.2D+00, -1.4D+00, 4.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 5.595040 7 Cl s 132 4.597078 5 C py
72 -2.852836 3 C s 160 -2.188300 6 C px
131 2.134150 5 C px 225 2.119996 8 C s
332 -2.102274 14 H s 198 1.598188 7 Cl py
16 1.476052 1 C py 73 -1.265993 3 C px
Vector 46 Occ=0.000000D+00 E= 8.331228D-03
MO Center= -5.4D-01, 4.5D-01, 2.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.331737 5 C s 14 -3.501737 1 C s
72 -3.217765 3 C s 322 -2.870422 13 H s
132 2.388237 5 C py 225 2.357690 8 C s
302 2.133370 11 H s 102 2.056505 4 C px
312 2.030386 12 H s 332 -1.845965 14 H s
Vector 47 Occ=0.000000D+00 E= 1.757096D-02
MO Center= 5.7D-01, 3.5D-01, -1.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.030945 5 C s 14 -2.523399 1 C s
322 -1.244892 13 H s 74 1.004160 3 C py
103 -1.006317 4 C py 161 0.871724 6 C py
302 0.837886 11 H s 102 0.771730 4 C px
162 0.705328 6 C pz 72 -0.567886 3 C s
Vector 48 Occ=0.000000D+00 E= 2.361465D-02
MO Center= -3.6D-01, 6.2D-01, -2.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -7.572132 3 C s 14 7.243198 1 C s
103 3.722267 4 C py 332 -3.710006 14 H s
322 3.609951 13 H s 132 -3.353402 5 C py
160 -3.183083 6 C px 312 3.050092 12 H s
45 -2.608904 2 C py 196 -2.610853 7 Cl s
Vector 49 Occ=0.000000D+00 E= 3.235351D-02
MO Center= -1.1D+00, 1.4D+00, 2.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 5.242632 11 H s 312 -4.371999 12 H s
332 -3.660250 14 H s 16 -3.502756 1 C py
15 3.047079 1 C px 103 2.554503 4 C py
160 -2.548304 6 C px 45 2.508423 2 C py
322 2.463210 13 H s 132 -2.119879 5 C py
Vector 50 Occ=0.000000D+00 E= 4.210710D-02
MO Center= -3.7D-01, -8.3D-02, -6.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.055645 3 C s 130 -4.865184 5 C s
132 2.748251 5 C py 15 -2.550407 1 C px
14 -2.502297 1 C s 196 2.229900 7 Cl s
102 -2.139904 4 C px 161 -1.929159 6 C py
73 -1.538668 3 C px 44 -1.514273 2 C px
Vector 51 Occ=0.000000D+00 E= 4.570816D-02
MO Center= 8.1D-02, 4.5D-01, 5.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 5.106084 7 Cl s 132 3.963199 5 C py
312 -3.764546 12 H s 130 -3.130620 5 C s
45 2.650004 2 C py 131 2.493909 5 C px
159 -2.278560 6 C s 225 2.169108 8 C s
322 1.836001 13 H s 73 -1.681087 3 C px
Vector 52 Occ=0.000000D+00 E= 6.078489D-02
MO Center= -3.9D-01, -1.4D-01, -2.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.036380 3 C s 312 -3.251222 12 H s
16 -2.744155 1 C py 130 -2.680068 5 C s
45 2.583630 2 C py 302 2.490299 11 H s
196 -2.304265 7 Cl s 43 2.111191 2 C s
132 -1.979915 5 C py 342 1.954119 15 H s
Vector 53 Occ=0.000000D+00 E= 7.208289D-02
MO Center= 3.6D-01, 8.3D-01, 1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.401391 3 C s 225 -6.947549 8 C s
132 -4.892247 5 C py 196 -4.333597 7 Cl s
159 4.088620 6 C s 130 -3.774727 5 C s
131 -3.044869 5 C px 226 2.467785 8 C px
302 2.397600 11 H s 74 -2.224019 3 C py
Vector 54 Occ=0.000000D+00 E= 7.366101D-02
MO Center= 2.2D-01, 1.3D-01, 3.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.687820 3 C s 196 -6.453535 7 Cl s
225 -5.904090 8 C s 159 4.982996 6 C s
132 -4.861743 5 C py 14 -4.113879 1 C s
131 -3.775700 5 C px 226 2.698094 8 C px
101 2.627694 4 C s 15 2.410482 1 C px
Vector 55 Occ=0.000000D+00 E= 7.914825D-02
MO Center= -2.0D-01, -1.9D-01, 4.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.755384 3 C s 225 -11.158320 8 C s
159 10.356779 6 C s 43 -8.486145 2 C s
73 6.649819 3 C px 16 5.567370 1 C py
130 -5.452044 5 C s 14 -4.531228 1 C s
15 4.479114 1 C px 102 -4.441920 4 C px
Vector 56 Occ=0.000000D+00 E= 8.466623D-02
MO Center= 2.1D-01, 1.5D+00, 4.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 11.275194 8 C s 14 9.759329 1 C s
43 9.261100 2 C s 72 -8.529972 3 C s
161 -7.216741 6 C py 159 -7.160897 6 C s
312 -4.704046 12 H s 15 -4.543596 1 C px
16 -3.755335 1 C py 131 3.698060 5 C px
Vector 57 Occ=0.000000D+00 E= 9.249440D-02
MO Center= 3.7D-01, 9.0D-02, -1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.413015 5 C s 72 -11.265215 3 C s
225 11.301490 8 C s 159 -7.177977 6 C s
14 -6.751111 1 C s 73 -5.225643 3 C px
102 4.757601 4 C px 312 4.384076 12 H s
44 -4.091998 2 C px 45 -3.327881 2 C py
Vector 58 Occ=0.000000D+00 E= 9.738729D-02
MO Center= 3.1D-01, 7.3D-01, -1.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 11.977780 8 C s 159 -8.847901 6 C s
72 -8.366819 3 C s 44 -5.595884 2 C px
226 -5.520448 8 C px 16 -4.109229 1 C py
131 3.912021 5 C px 302 3.683234 11 H s
161 -3.396698 6 C py 43 3.148791 2 C s
Vector 59 Occ=0.000000D+00 E= 1.015952D-01
MO Center= -1.8D+00, 2.1D+00, 1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 8.513442 11 H s 16 -7.514183 1 C py
130 -6.750051 5 C s 132 -5.972300 5 C py
14 5.828895 1 C s 225 -5.714714 8 C s
73 5.250460 3 C px 15 5.095823 1 C px
74 -5.096317 3 C py 44 4.043943 2 C px
Vector 60 Occ=0.000000D+00 E= 1.097502D-01
MO Center= -4.4D-01, 1.3D+00, -8.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.337532 3 C s 130 -17.163341 5 C s
312 -8.366534 12 H s 225 -8.002742 8 C s
45 7.279757 2 C py 196 7.237392 7 Cl s
160 5.894893 6 C px 132 5.103000 5 C py
102 -4.992602 4 C px 332 4.570307 14 H s
Vector 61 Occ=0.000000D+00 E= 1.119636D-01
MO Center= -9.5D-01, -1.0D-01, -1.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.134111 3 C s 130 -15.545267 5 C s
225 -10.407462 8 C s 159 5.821103 6 C s
160 5.828501 6 C px 332 5.339623 14 H s
103 -4.076102 4 C py 226 3.428547 8 C px
196 3.397318 7 Cl s 73 3.114255 3 C px
Vector 62 Occ=0.000000D+00 E= 1.182281D-01
MO Center= -1.0D+00, -1.1D-01, 1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 3.040336 6 C pz 225 -2.994980 8 C s
17 -2.234109 1 C pz 72 2.093231 3 C s
130 -2.028064 5 C s 159 2.014786 6 C s
196 -1.911901 7 Cl s 73 1.854228 3 C px
75 -1.803988 3 C pz 160 1.736995 6 C px
Vector 63 Occ=0.000000D+00 E= 1.213970D-01
MO Center= -2.4D+00, -4.8D-01, 9.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.923506 1 C s 130 -17.569673 5 C s
72 -13.091424 3 C s 196 10.135358 7 Cl s
131 9.971721 5 C px 160 -9.805147 6 C px
161 -9.585471 6 C py 332 -8.032760 14 H s
15 5.449433 1 C px 44 5.427148 2 C px
Vector 64 Occ=0.000000D+00 E= 1.218886D-01
MO Center= 1.7D-01, -2.5D-02, -4.5D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.430371 1 C s 72 -17.316842 3 C s
44 8.767031 2 C px 225 -7.946648 8 C s
159 7.699730 6 C s 15 7.269600 1 C px
103 7.115286 4 C py 132 -6.454590 5 C py
73 6.246443 3 C px 332 -4.952340 14 H s
Vector 65 Occ=0.000000D+00 E= 1.251073D-01
MO Center= -4.6D-01, -2.2D-01, -7.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 7.380312 8 C s 159 -4.122058 6 C s
14 -3.840077 1 C s 44 -3.532507 2 C px
160 -3.549966 6 C px 75 -3.316276 3 C pz
130 3.305259 5 C s 72 -3.274358 3 C s
132 3.017264 5 C py 73 -2.742797 3 C px
Vector 66 Occ=0.000000D+00 E= 1.271484D-01
MO Center= -8.2D-01, -5.3D-01, 2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.074552 1 C s 72 -5.500013 3 C s
130 -5.424054 5 C s 103 -4.218018 4 C py
161 -3.216745 6 C py 16 -2.550223 1 C py
322 -2.463488 13 H s 196 2.359482 7 Cl s
102 2.292645 4 C px 43 2.033171 2 C s
Vector 67 Occ=0.000000D+00 E= 1.320624D-01
MO Center= 4.5D-01, -1.2D+00, -2.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.811820 1 C s 130 -12.719020 5 C s
72 -12.218769 3 C s 103 11.523536 4 C py
322 11.001153 13 H s 132 -8.329638 5 C py
74 -6.811609 3 C py 44 6.606249 2 C px
225 -5.904787 8 C s 73 5.805156 3 C px
Vector 68 Occ=0.000000D+00 E= 1.449745D-01
MO Center= 5.4D-01, 7.6D-01, -2.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.190535 5 C s 16 9.101410 1 C py
312 8.714326 12 H s 43 -8.012378 2 C s
45 -7.570363 2 C py 14 -7.319046 1 C s
161 7.297638 6 C py 302 -6.316927 11 H s
159 5.062005 6 C s 225 -5.079344 8 C s
Vector 69 Occ=0.000000D+00 E= 1.556482D-01
MO Center= 2.1D-01, 4.0D-01, -2.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 24.757177 3 C s 130 -22.156291 5 C s
15 -7.922361 1 C px 103 -7.631948 4 C py
225 -7.016841 8 C s 196 6.096994 7 Cl s
102 -4.950057 4 C px 160 4.590235 6 C px
302 -4.529295 11 H s 73 -4.235304 3 C px
Vector 70 Occ=0.000000D+00 E= 1.592935D-01
MO Center= -7.3D-01, 3.4D-01, 1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 13.492183 8 C s 72 -12.202402 3 C s
159 -11.288090 6 C s 15 -10.190545 1 C px
161 -9.899957 6 C py 14 9.281168 1 C s
302 -6.890570 11 H s 312 5.560739 12 H s
43 5.472298 2 C s 132 5.056760 5 C py
Vector 71 Occ=0.000000D+00 E= 1.611620D-01
MO Center= -4.3D-02, 8.7D-01, 2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 28.073043 5 C s 16 13.404718 1 C py
14 -13.203958 1 C s 43 -10.332534 2 C s
161 10.112721 6 C py 159 8.841345 6 C s
102 8.702958 4 C px 72 -7.891148 3 C s
45 -7.817045 2 C py 225 -6.527637 8 C s
Vector 72 Occ=0.000000D+00 E= 1.719762D-01
MO Center= -7.3D-01, 1.1D-01, -3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 31.576448 5 C s 14 -28.515689 1 C s
225 14.083386 8 C s 161 13.353013 6 C py
44 -10.090783 2 C px 159 -8.698585 6 C s
131 -8.229595 5 C px 196 -7.973048 7 Cl s
73 -7.221607 3 C px 74 6.696859 3 C py
Vector 73 Occ=0.000000D+00 E= 1.764255D-01
MO Center= -2.1D-01, 9.1D-01, -2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 19.715600 5 C s 225 -11.675012 8 C s
72 -10.965315 3 C s 159 10.993503 6 C s
15 9.692425 1 C px 44 8.180436 2 C px
43 -8.025621 2 C s 16 7.474753 1 C py
161 7.128298 6 C py 75 7.002871 3 C pz
Vector 74 Occ=0.000000D+00 E= 1.810936D-01
MO Center= -4.3D-01, 7.7D-02, 1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.364703 5 C s 72 -19.273820 3 C s
133 7.581446 5 C pz 161 7.081573 6 C py
102 6.901666 4 C px 14 -6.768889 1 C s
225 5.997460 8 C s 162 -5.156317 6 C pz
74 4.990330 3 C py 16 4.537515 1 C py
Vector 75 Occ=0.000000D+00 E= 1.914486D-01
MO Center= -1.6D-01, 1.2D+00, 2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 54.446125 3 C s 14 -30.952083 1 C s
130 -24.713776 5 C s 102 -15.658628 4 C px
44 -15.015174 2 C px 103 -11.303701 4 C py
132 11.037762 5 C py 45 9.121250 2 C py
196 7.613502 7 Cl s 15 -6.684818 1 C px
Vector 76 Occ=0.000000D+00 E= 1.990279D-01
MO Center= -4.9D-02, 3.9D-01, -2.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 59.052788 3 C s 14 -38.481357 1 C s
131 -19.476176 5 C px 225 -15.266418 8 C s
196 -15.110520 7 Cl s 44 -12.103265 2 C px
130 -9.060480 5 C s 160 8.732222 6 C px
103 -8.528369 4 C py 161 7.873373 6 C py
Vector 77 Occ=0.000000D+00 E= 2.007105D-01
MO Center= -5.1D-01, 2.1D-01, 2.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 46.469785 1 C s 130 -27.906707 5 C s
132 -25.576684 5 C py 225 -20.717136 8 C s
196 -19.169700 7 Cl s 73 17.299732 3 C px
159 13.522399 6 C s 74 -12.384977 3 C py
161 -9.087608 6 C py 102 -8.012393 4 C px
Vector 78 Occ=0.000000D+00 E= 2.085985D-01
MO Center= 1.0D+00, 6.9D-01, 1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.010931 1 C s 130 -17.034962 5 C s
43 15.185533 2 C s 161 -13.006492 6 C py
159 -10.122909 6 C s 16 -9.854544 1 C py
15 -9.781996 1 C px 225 8.555622 8 C s
132 -7.991895 5 C py 74 -7.540373 3 C py
Vector 79 Occ=0.000000D+00 E= 2.155672D-01
MO Center= -7.1D-01, 6.9D-01, -3.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -32.091414 5 C s 72 31.068042 3 C s
159 -26.452675 6 C s 43 26.279833 2 C s
15 -25.047735 1 C px 73 -21.062684 3 C px
225 16.341774 8 C s 161 -15.271954 6 C py
16 -13.872684 1 C py 45 13.149464 2 C py
Vector 80 Occ=0.000000D+00 E= 2.385766D-01
MO Center= 5.2D-01, 1.3D+00, -9.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 58.012624 8 C s 72 -49.509187 3 C s
159 -49.509740 6 C s 43 30.384286 2 C s
73 -23.334691 3 C px 16 -19.503850 1 C py
15 -17.760636 1 C px 44 -17.849296 2 C px
161 -16.636411 6 C py 226 -13.487777 8 C px
Vector 81 Occ=0.000000D+00 E= 2.443203D-01
MO Center= -9.0D-01, 1.6D-01, 2.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 30.281526 1 C s 196 -20.797319 7 Cl s
43 19.710813 2 C s 161 -19.075197 6 C py
72 -17.573712 3 C s 132 -12.392397 5 C py
225 11.996516 8 C s 159 -9.385821 6 C s
15 -8.895228 1 C px 16 -8.064838 1 C py
Vector 82 Occ=0.000000D+00 E= 2.486266D-01
MO Center= -7.3D-02, 9.9D-02, -5.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 45.849735 5 C s 225 31.008131 8 C s
14 -25.458831 1 C s 72 -23.993909 3 C s
159 -21.711288 6 C s 73 -18.082090 3 C px
196 -17.332051 7 Cl s 44 -13.326960 2 C px
102 13.115778 4 C px 43 12.508266 2 C s
Vector 83 Occ=0.000000D+00 E= 2.548846D-01
MO Center= -1.0D-01, 3.2D-01, -7.3D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 32.841657 8 C s 159 -28.307081 6 C s
43 18.215348 2 C s 15 -17.655617 1 C px
161 -15.868912 6 C py 72 -13.743301 3 C s
73 -12.697118 3 C px 44 -9.655516 2 C px
130 -9.701281 5 C s 226 -8.153669 8 C px
Vector 84 Occ=0.000000D+00 E= 2.624747D-01
MO Center= 5.0D-01, 1.3D-02, -2.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.337994 1 C s 130 -24.925394 5 C s
225 -8.909502 8 C s 161 -8.258288 6 C py
44 7.251098 2 C px 103 7.205049 4 C py
74 -6.307662 3 C py 102 -6.276459 4 C px
73 5.949873 3 C px 322 5.648683 13 H s
Vector 85 Occ=0.000000D+00 E= 2.634327D-01
MO Center= -3.5D-01, 9.0D-01, 2.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 54.686186 3 C s 130 -29.760134 5 C s
14 -23.582484 1 C s 15 -15.114612 1 C px
45 13.811217 2 C py 103 -13.404759 4 C py
160 13.450394 6 C px 131 -12.187782 5 C px
44 -11.867597 2 C px 16 -10.733208 1 C py
Vector 86 Occ=0.000000D+00 E= 2.728576D-01
MO Center= 1.6D+00, 8.5D-01, 2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.239466 3 C s 159 -20.934244 6 C s
14 -18.793157 1 C s 225 18.326159 8 C s
15 -16.733466 1 C px 44 -16.689086 2 C px
43 16.225263 2 C s 73 -15.709607 3 C px
130 -10.257962 5 C s 196 -8.837351 7 Cl s
Vector 87 Occ=0.000000D+00 E= 2.844921D-01
MO Center= 2.3D+00, 2.9D-02, -7.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.270517 6 C s 225 -15.799945 8 C s
15 13.441061 1 C px 44 11.309228 2 C px
43 -10.615206 2 C s 73 9.253522 3 C px
196 7.336993 7 Cl s 161 7.126422 6 C py
14 6.405676 1 C s 72 -5.546974 3 C s
Vector 88 Occ=0.000000D+00 E= 2.932897D-01
MO Center= 4.8D-01, 1.1D+00, -1.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.262806 1 C s 72 -30.788198 3 C s
16 -13.680121 1 C py 74 -10.353660 3 C py
130 -10.331832 5 C s 131 9.771019 5 C px
44 9.234271 2 C px 103 8.635341 4 C py
161 -8.621590 6 C py 302 8.056238 11 H s
Vector 89 Occ=0.000000D+00 E= 2.975046D-01
MO Center= 1.4D+00, 9.6D-01, 5.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 37.961335 3 C s 14 -31.038294 1 C s
44 -16.007811 2 C px 45 14.186172 2 C py
130 -10.436062 5 C s 16 -10.187306 1 C py
225 9.148513 8 C s 131 -9.035460 5 C px
159 -8.345406 6 C s 103 -7.004004 4 C py
Vector 90 Occ=0.000000D+00 E= 3.039979D-01
MO Center= 2.2D+00, 5.9D-01, -8.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.610311 3 C s 14 -15.600829 1 C s
131 -8.106535 5 C px 160 7.996721 6 C px
225 -6.983400 8 C s 130 -5.904824 5 C s
45 5.807990 2 C py 15 -5.146050 1 C px
227 4.813701 8 C py 44 -4.605807 2 C px
Vector 91 Occ=0.000000D+00 E= 3.106369D-01
MO Center= 1.9D+00, 2.2D-01, -2.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.597230 5 C s 72 -11.340452 3 C s
73 -9.892416 3 C px 16 5.926859 1 C py
196 -5.862125 7 Cl s 102 5.642359 4 C px
225 4.941993 8 C s 45 -4.787574 2 C py
159 -4.551119 6 C s 302 -3.895190 11 H s
Vector 92 Occ=0.000000D+00 E= 3.156054D-01
MO Center= 2.2D-01, 2.8D-01, -3.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -21.129767 8 C s 44 20.783656 2 C px
14 19.374921 1 C s 72 -18.504653 3 C s
159 17.085813 6 C s 103 13.635460 4 C py
43 -13.504880 2 C s 73 10.846159 3 C px
196 10.435564 7 Cl s 15 9.047017 1 C px
Vector 93 Occ=0.000000D+00 E= 3.229258D-01
MO Center= 9.5D-02, 2.6D-01, -2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -20.153299 8 C s 130 19.563722 5 C s
159 17.241731 6 C s 43 -16.168997 2 C s
44 15.838198 2 C px 72 -14.869084 3 C s
16 12.786272 1 C py 102 12.346105 4 C px
160 11.488756 6 C px 161 9.978052 6 C py
Vector 94 Occ=0.000000D+00 E= 3.368800D-01
MO Center= 1.8D+00, 7.9D-01, -3.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.465726 3 C s 130 -28.377627 5 C s
73 15.699746 3 C px 225 -15.128248 8 C s
102 -14.955865 4 C px 159 13.387783 6 C s
283 -9.573405 10 O s 43 -9.457893 2 C s
196 8.463187 7 Cl s 160 8.375760 6 C px
Vector 95 Occ=0.000000D+00 E= 3.433318D-01
MO Center= 3.9D-01, 2.4D-01, 1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.535903 1 C s 130 -18.095670 5 C s
225 -14.654953 8 C s 15 11.780501 1 C px
16 -10.568222 1 C py 74 -10.204652 3 C py
103 10.077662 4 C py 159 9.982338 6 C s
102 -9.838438 4 C px 73 9.588769 3 C px
Vector 96 Occ=0.000000D+00 E= 3.617560D-01
MO Center= 1.1D+00, -2.0D-02, -1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.410139 6 C s 72 7.318360 3 C s
73 6.795737 3 C px 43 -6.668094 2 C s
102 -6.455834 4 C px 283 -6.414029 10 O s
15 6.006672 1 C px 225 -5.646182 8 C s
254 5.349812 9 O s 161 5.183236 6 C py
Vector 97 Occ=0.000000D+00 E= 3.809359D-01
MO Center= 4.0D-01, -8.5D-02, -7.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.366791 3 C s 130 -17.112998 5 C s
14 -14.562556 1 C s 15 -13.231644 1 C px
44 -10.135089 2 C px 103 -8.567269 4 C py
43 8.040065 2 C s 159 -7.576684 6 C s
102 -6.933367 4 C px 73 -6.826835 3 C px
Vector 98 Occ=0.000000D+00 E= 3.987534D-01
MO Center= -2.6D-01, 8.0D-01, 1.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.793747 1 C s 73 11.053229 3 C px
72 -7.022437 3 C s 132 -6.552854 5 C py
159 6.314671 6 C s 283 -6.338727 10 O s
39 6.223808 2 C s 225 -5.392897 8 C s
15 5.335304 1 C px 74 -4.468517 3 C py
Vector 99 Occ=0.000000D+00 E= 4.080887D-01
MO Center= -7.1D-01, -4.5D-01, 6.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.548310 3 C s 225 -13.789649 8 C s
130 -13.097864 5 C s 159 9.067221 6 C s
102 -6.005273 4 C px 73 5.640069 3 C px
39 -4.762700 2 C s 43 -4.325522 2 C s
221 3.552725 8 C s 226 3.487151 8 C px
Vector 100 Occ=0.000000D+00 E= 4.126751D-01
MO Center= 4.6D-01, -3.9D-02, -1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.773609 3 C s 130 -16.250040 5 C s
102 -7.528360 4 C px 225 -5.568497 8 C s
221 -4.573005 8 C s 103 -4.202262 4 C py
254 3.878522 9 O s 68 3.796073 3 C s
159 3.696580 6 C s 97 3.639220 4 C s
Vector 101 Occ=0.000000D+00 E= 4.159502D-01
MO Center= -1.4D+00, -1.4D+00, -1.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.316264 5 C s 16 5.206855 1 C py
126 -5.166453 5 C s 74 4.851873 3 C py
14 -3.867539 1 C s 72 -3.699083 3 C s
45 -3.116390 2 C py 254 3.068103 9 O s
75 2.583923 3 C pz 132 2.573658 5 C py
Vector 102 Occ=0.000000D+00 E= 4.271560D-01
MO Center= -7.9D-01, 6.0D-02, -2.5D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.026180 1 C s 72 -14.911254 3 C s
225 12.694952 8 C s 43 9.691513 2 C s
159 -8.943413 6 C s 161 -7.989553 6 C py
16 -6.341641 1 C py 160 -5.784164 6 C px
97 5.673587 4 C s 130 -5.377633 5 C s
Vector 103 Occ=0.000000D+00 E= 4.378608D-01
MO Center= -4.3D-01, -5.1D-01, -7.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.515660 3 C s 102 -5.573843 4 C px
103 -5.169231 4 C py 196 -4.717184 7 Cl s
159 3.874399 6 C s 73 3.285553 3 C px
227 -3.080434 8 C py 70 3.043422 3 C py
74 2.937053 3 C py 254 -2.903113 9 O s
Vector 104 Occ=0.000000D+00 E= 4.425487D-01
MO Center= -1.4D+00, -1.3D+00, 6.9D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.608809 3 C s 130 -5.291920 5 C s
14 -3.979291 1 C s 44 -2.970952 2 C px
126 2.978928 5 C s 103 -2.643012 4 C py
254 -2.511297 9 O s 10 2.261280 1 C s
131 -2.197455 5 C px 45 2.107030 2 C py
Vector 105 Occ=0.000000D+00 E= 4.450636D-01
MO Center= -1.4D+00, -1.1D+00, 1.4D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.732859 6 C s 225 -10.654784 8 C s
43 -9.242452 2 C s 73 8.516155 3 C px
72 6.056488 3 C s 15 5.237641 1 C px
161 5.080906 6 C py 45 -4.543063 2 C py
16 4.495533 1 C py 103 -3.575081 4 C py
Vector 106 Occ=0.000000D+00 E= 4.541603D-01
MO Center= -8.5D-01, 4.0D-01, 6.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.540805 3 C s 73 -12.408398 3 C px
43 11.004634 2 C s 159 -10.321951 6 C s
14 -8.224287 1 C s 15 -6.766160 1 C px
45 6.280226 2 C py 225 5.789570 8 C s
39 -5.605079 2 C s 130 -5.319369 5 C s
Vector 107 Occ=0.000000D+00 E= 4.638343D-01
MO Center= -6.8D-01, -8.4D-01, 1.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.517177 5 C s 72 -16.400707 3 C s
97 10.911402 4 C s 196 -10.106355 7 Cl s
132 -8.917248 5 C py 14 -8.385340 1 C s
161 8.196597 6 C py 102 7.447602 4 C px
103 7.436333 4 C py 131 -6.639664 5 C px
Vector 108 Occ=0.000000D+00 E= 4.719938D-01
MO Center= -8.3D-01, 2.5D-01, -1.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.084085 3 C s 130 -14.894354 5 C s
225 -9.243012 8 C s 14 -8.927321 1 C s
159 7.020724 6 C s 102 -6.670820 4 C px
155 -6.285143 6 C s 10 5.581646 1 C s
132 5.227210 5 C py 103 -5.184740 4 C py
Vector 109 Occ=0.000000D+00 E= 4.828163D-01
MO Center= -1.1D+00, -1.7D-01, 1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 15.089753 5 C s 159 9.749003 6 C s
43 -8.371916 2 C s 132 7.870030 5 C py
15 7.560903 1 C px 161 7.205088 6 C py
196 7.044473 7 Cl s 72 -6.700198 3 C s
225 -6.696219 8 C s 14 -6.466668 1 C s
Vector 110 Occ=0.000000D+00 E= 4.881985D-01
MO Center= -4.9D-01, -1.7D-01, 2.6D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.454609 5 C s 102 8.184020 4 C px
72 -7.258738 3 C s 14 -6.924304 1 C s
73 -6.370679 3 C px 225 5.217569 8 C s
97 -5.082457 4 C s 10 4.655099 1 C s
321 -4.299319 13 H s 69 -4.147909 3 C px
Vector 111 Occ=0.000000D+00 E= 4.949464D-01
MO Center= 2.2D-01, 6.7D-01, 7.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.054677 3 C s 225 -18.199404 8 C s
221 -15.171203 8 C s 159 13.984640 6 C s
130 -11.704463 5 C s 43 -9.825108 2 C s
73 7.699906 3 C px 39 6.713071 2 C s
16 6.498141 1 C py 102 -5.534854 4 C px
Vector 112 Occ=0.000000D+00 E= 5.030839D-01
MO Center= -8.3D-01, 1.1D+00, 1.3D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.444078 3 C s 225 -12.909297 8 C s
130 -11.802073 5 C s 159 6.862256 6 C s
131 -6.094976 5 C px 221 -5.439911 8 C s
132 -4.767981 5 C py 283 4.603600 10 O s
196 -4.272886 7 Cl s 341 -3.829448 15 H s
Vector 113 Occ=0.000000D+00 E= 5.205368D-01
MO Center= -2.9D-01, 2.6D-01, 4.5D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.663715 3 C s 130 -15.167359 5 C s
225 -13.824928 8 C s 196 -8.249461 7 Cl s
131 -7.305935 5 C px 132 -6.869627 5 C py
159 6.402536 6 C s 126 6.276758 5 C s
68 -4.758429 3 C s 226 4.130110 8 C px
Vector 114 Occ=0.000000D+00 E= 5.258866D-01
MO Center= -9.0D-01, -7.5D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.547288 3 C s 196 -19.488121 7 Cl s
130 -19.339655 5 C s 132 -15.974714 5 C py
126 11.602325 5 C s 131 -8.898886 5 C px
43 7.989395 2 C s 16 -7.222162 1 C py
225 -7.090589 8 C s 161 -5.943193 6 C py
Vector 115 Occ=0.000000D+00 E= 5.382817D-01
MO Center= 2.5D-01, 1.1D+00, -1.0D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 11.574321 8 C s 159 -9.185452 6 C s
72 -8.467915 3 C s 44 -6.379755 2 C px
43 5.774749 2 C s 341 5.659134 15 H s
196 -4.876264 7 Cl s 283 -4.529062 10 O s
221 4.367111 8 C s 15 -3.694587 1 C px
Vector 116 Occ=0.000000D+00 E= 5.490017D-01
MO Center= 3.8D-02, 4.4D-01, 4.0D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.006312 3 C s 225 -7.356029 8 C s
159 5.207237 6 C s 132 -5.022609 5 C py
196 -4.803537 7 Cl s 155 4.351538 6 C s
97 -3.594462 4 C s 221 -3.509082 8 C s
10 -3.152642 1 C s 73 3.023845 3 C px
Vector 117 Occ=0.000000D+00 E= 5.637960D-01
MO Center= 4.5D-01, 3.3D-01, 2.4D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.989305 3 C s 14 -13.679823 1 C s
68 -12.911054 3 C s 225 -10.997840 8 C s
130 -8.876801 5 C s 39 7.415051 2 C s
159 7.433012 6 C s 43 -6.516932 2 C s
16 4.536412 1 C py 102 -4.514123 4 C px
Vector 118 Occ=0.000000D+00 E= 5.720711D-01
MO Center= 1.1D-02, 3.0D-01, 5.6D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.591394 3 C s 130 -13.694055 5 C s
10 10.819814 1 C s 15 -9.691306 1 C px
159 -9.157055 6 C s 225 8.339465 8 C s
14 -8.154154 1 C s 45 8.051177 2 C py
102 -7.723665 4 C px 43 7.607966 2 C s
Vector 119 Occ=0.000000D+00 E= 5.797238D-01
MO Center= -4.4D-01, 3.6D-01, 1.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 5.634855 8 C s 14 -5.067208 1 C s
68 -4.586965 3 C s 72 4.592654 3 C s
39 3.960784 2 C s 196 3.819594 7 Cl s
132 3.501124 5 C py 254 -2.725278 9 O s
44 -2.553585 2 C px 155 -2.110936 6 C s
Vector 120 Occ=0.000000D+00 E= 5.859567D-01
MO Center= -3.2D-01, 9.9D-01, 1.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 17.376998 5 C s 39 -12.691075 2 C s
10 11.546480 1 C s 196 -9.240654 7 Cl s
68 7.213072 3 C s 72 -6.952063 3 C s
132 -4.681438 5 C py 155 -4.428097 6 C s
102 4.363290 4 C px 14 -4.132505 1 C s
Vector 121 Occ=0.000000D+00 E= 5.944087D-01
MO Center= -4.2D-02, 1.3D+00, -1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.754139 1 C s 72 -9.286959 3 C s
221 9.074230 8 C s 44 8.739764 2 C px
196 8.517375 7 Cl s 16 7.930178 1 C py
132 5.928999 5 C py 301 -5.562336 11 H s
131 5.160132 5 C px 161 -5.165962 6 C py
Vector 122 Occ=0.000000D+00 E= 6.008163D-01
MO Center= -5.3D-01, 1.2D+00, -3.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.147133 1 C s 72 -19.292590 3 C s
161 -10.766918 6 C py 225 10.774492 8 C s
159 -10.227234 6 C s 10 -10.091146 1 C s
130 -9.720637 5 C s 43 8.747732 2 C s
155 6.336302 6 C s 131 6.265622 5 C px
Vector 123 Occ=0.000000D+00 E= 6.096217D-01
MO Center= -8.4D-01, 6.1D-01, 4.7D-03, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.800872 5 C s 72 -13.070495 3 C s
16 7.466251 1 C py 45 -5.919359 2 C py
132 5.352405 5 C py 39 5.283014 2 C s
11 -4.345966 1 C px 74 4.293082 3 C py
180 4.232443 7 Cl s 155 -4.029335 6 C s
Vector 124 Occ=0.000000D+00 E= 6.191978D-01
MO Center= -1.2D-01, 2.5D-01, 8.4D-03, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.579843 3 C s 225 -12.459884 8 C s
159 11.594487 6 C s 155 -9.843759 6 C s
73 8.029569 3 C px 39 7.581934 2 C s
102 -6.725005 4 C px 43 -6.628820 2 C s
126 6.450785 5 C s 130 -5.840840 5 C s
Vector 125 Occ=0.000000D+00 E= 6.285628D-01
MO Center= 3.1D-01, 1.0D+00, -1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 11.394590 1 C px 43 -8.809481 2 C s
130 8.315030 5 C s 72 -8.162936 3 C s
159 7.901076 6 C s 45 -7.275694 2 C py
161 6.843388 6 C py 73 5.841670 3 C px
225 -5.685332 8 C s 160 -5.034868 6 C px
Vector 126 Occ=0.000000D+00 E= 6.362993D-01
MO Center= -5.7D-01, -2.1D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 17.869332 7 Cl s 132 14.148868 5 C py
130 12.950279 5 C s 14 -10.354773 1 C s
43 -10.198824 2 C s 221 8.357853 8 C s
72 -8.204101 3 C s 16 8.049586 1 C py
161 7.544264 6 C py 180 -7.314189 7 Cl s
Vector 127 Occ=0.000000D+00 E= 6.401687D-01
MO Center= -8.7D-01, -3.8D-01, 2.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 23.764684 5 C s 225 21.945820 8 C s
14 -19.836593 1 C s 159 -15.657281 6 C s
126 -13.702892 5 C s 73 -13.479936 3 C px
196 -10.236500 7 Cl s 44 -9.840480 2 C px
43 9.177803 2 C s 72 -8.885351 3 C s
Vector 128 Occ=0.000000D+00 E= 6.453231D-01
MO Center= -7.7D-01, 4.6D-01, 1.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.130115 3 C s 196 -7.692685 7 Cl s
130 -5.489549 5 C s 225 -5.234729 8 C s
132 -4.538471 5 C py 102 -4.427786 4 C px
131 -3.754236 5 C px 159 3.678540 6 C s
14 -3.587793 1 C s 68 -3.494546 3 C s
Vector 129 Occ=0.000000D+00 E= 6.506919D-01
MO Center= -1.0D+00, 4.5D-01, -2.2D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 40.349514 3 C s 14 -19.871420 1 C s
130 -15.188780 5 C s 160 13.635052 6 C px
225 -10.570213 8 C s 131 -9.896326 5 C px
45 9.450852 2 C py 155 -7.525707 6 C s
103 -7.469295 4 C py 68 -6.373749 3 C s
Vector 130 Occ=0.000000D+00 E= 6.626601D-01
MO Center= -2.6D-01, 7.4D-01, -7.4D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 18.929160 8 C s 159 -16.500443 6 C s
73 -13.412261 3 C px 72 -10.378214 3 C s
15 -9.480119 1 C px 43 9.274143 2 C s
130 8.432084 5 C s 14 -7.153651 1 C s
44 -7.108907 2 C px 221 -6.808402 8 C s
Vector 131 Occ=0.000000D+00 E= 6.667180D-01
MO Center= -4.5D-01, -5.5D-01, -5.4D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 33.191655 1 C s 72 -26.217322 3 C s
103 14.825382 4 C py 132 -12.283556 5 C py
160 -10.671678 6 C px 130 -10.476150 5 C s
16 -9.945857 1 C py 155 9.857859 6 C s
74 -9.798739 3 C py 161 -9.474070 6 C py
Vector 132 Occ=0.000000D+00 E= 6.803079D-01
MO Center= -2.3D-01, 5.5D-01, 3.4D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.325020 5 C s 225 10.942478 8 C s
159 -8.831991 6 C s 72 -8.460761 3 C s
73 -8.042994 3 C px 45 -7.293286 2 C py
155 7.319895 6 C s 196 -6.942075 7 Cl s
43 6.342527 2 C s 15 -6.091526 1 C px
Vector 133 Occ=0.000000D+00 E= 6.843594D-01
MO Center= 2.6D-01, 2.0D-01, -1.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 10.982430 8 C s 196 -9.589409 7 Cl s
97 7.800412 4 C s 10 -7.376151 1 C s
130 6.521584 5 C s 103 -5.764374 4 C py
45 -5.684461 2 C py 131 -4.787634 5 C px
322 -4.674459 13 H s 102 4.485961 4 C px
Vector 134 Occ=0.000000D+00 E= 7.014407D-01
MO Center= 2.0D-01, 1.9D-01, -1.5D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.628624 1 C s 225 -8.656872 8 C s
44 7.467779 2 C px 159 6.431926 6 C s
130 -5.842942 5 C s 221 -5.854791 8 C s
254 5.794299 9 O s 126 -4.182027 5 C s
72 -3.976260 3 C s 15 3.945484 1 C px
Vector 135 Occ=0.000000D+00 E= 7.247230D-01
MO Center= -3.9D-01, 3.1D-01, -6.7D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -9.074136 4 C s 14 8.914779 1 C s
225 -8.481587 8 C s 44 7.477198 2 C px
196 7.451831 7 Cl s 221 -7.406358 8 C s
68 7.064461 3 C s 72 -7.063419 3 C s
159 6.570709 6 C s 15 5.814658 1 C px
Vector 136 Occ=0.000000D+00 E= 7.264715D-01
MO Center= 1.1D+00, 6.7D-01, -5.4D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.067573 3 C s 39 9.256901 2 C s
69 9.162036 3 C px 222 8.451595 8 C px
130 -7.244398 5 C s 14 -7.180680 1 C s
15 -4.864740 1 C px 155 4.812424 6 C s
41 -4.577467 2 C py 44 -4.237690 2 C px
Vector 137 Occ=0.000000D+00 E= 7.358223D-01
MO Center= -2.3D-01, 2.4D-01, -9.6D-03, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.309304 1 C s 126 6.741903 5 C s
97 -6.351201 4 C s 130 -6.344673 5 C s
68 4.989506 3 C s 16 -4.896262 1 C py
74 -4.853883 3 C py 155 -4.571819 6 C s
283 4.093194 10 O s 225 -4.025735 8 C s
Vector 138 Occ=0.000000D+00 E= 7.451983D-01
MO Center= -5.5D-01, 6.1D-01, 5.5D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.096978 5 C s 97 -11.475801 4 C s
16 -9.110739 1 C py 225 8.717642 8 C s
43 7.986049 2 C s 68 7.677073 3 C s
159 -7.521082 6 C s 155 -7.404740 6 C s
39 -6.371119 2 C s 10 6.095700 1 C s
Vector 139 Occ=0.000000D+00 E= 7.642589D-01
MO Center= -6.5D-01, 6.8D-02, -6.3D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.126147 5 C s 10 7.232581 1 C s
155 -5.992242 6 C s 68 5.720302 3 C s
39 -5.619396 2 C s 97 -4.510448 4 C s
14 -4.290847 1 C s 43 3.867914 2 C s
73 -3.619888 3 C px 160 -3.452117 6 C px
Vector 140 Occ=0.000000D+00 E= 7.844851D-01
MO Center= 1.5D-01, 5.9D-01, 1.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.185564 1 C s 130 -11.370366 5 C s
70 -10.672176 3 C py 39 9.644757 2 C s
97 -6.829813 4 C s 157 6.787924 6 C py
99 -6.225021 4 C py 127 -5.719375 5 C px
161 -5.441835 6 C py 10 -4.792721 1 C s
Vector 141 Occ=0.000000D+00 E= 7.970365D-01
MO Center= -1.4D-01, 5.0D-01, -2.5D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.431475 6 C s 225 -9.172221 8 C s
43 -7.913602 2 C s 72 -7.157573 3 C s
39 7.105011 2 C s 15 6.653324 1 C px
44 6.678054 2 C px 73 6.120738 3 C px
221 5.695703 8 C s 130 5.600531 5 C s
Vector 142 Occ=0.000000D+00 E= 8.206264D-01
MO Center= 4.8D-01, 8.0D-01, 1.9D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.189609 2 C s 68 6.805777 3 C s
10 -6.197487 1 C s 97 -5.940232 4 C s
221 -4.424605 8 C s 223 4.307096 8 C py
40 -3.368609 2 C px 250 3.373344 9 O s
283 -3.168852 10 O s 69 3.139172 3 C px
Vector 143 Occ=0.000000D+00 E= 8.479151D-01
MO Center= 2.5D-01, 6.2D-01, 1.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.362101 3 C s 70 7.920711 3 C py
39 -7.026592 2 C s 98 6.257685 4 C px
127 5.179075 5 C px 40 -5.107680 2 C px
41 3.663978 2 C py 128 -3.555176 5 C py
126 3.501394 5 C s 157 -3.475145 6 C py
Vector 144 Occ=0.000000D+00 E= 8.613038D-01
MO Center= 3.5D-02, 5.0D-01, 9.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.739015 3 C s 72 7.720099 3 C s
70 -7.191016 3 C py 221 -6.005966 8 C s
40 5.749803 2 C px 98 -5.155081 4 C px
97 -4.929487 4 C s 283 4.503035 10 O s
196 -4.317916 7 Cl s 130 -3.717504 5 C s
Vector 145 Occ=0.000000D+00 E= 8.766418D-01
MO Center= 6.9D-01, 6.3D-01, 5.2D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -7.084135 8 C py 70 6.854710 3 C py
283 5.933055 10 O s 155 4.701144 6 C s
254 -4.587606 9 O s 102 3.988151 4 C px
127 3.931307 5 C px 39 -3.788963 2 C s
40 -3.727220 2 C px 224 -3.603481 8 C pz
Vector 146 Occ=0.000000D+00 E= 8.809252D-01
MO Center= 1.1D-01, 3.6D-01, -1.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.793516 3 C s 97 -10.177364 4 C s
225 -9.262169 8 C s 159 8.265424 6 C s
44 5.106380 2 C px 69 -4.953741 3 C px
99 -4.789297 4 C py 70 -4.049812 3 C py
72 3.632555 3 C s 16 3.309668 1 C py
Vector 147 Occ=0.000000D+00 E= 9.070688D-01
MO Center= -8.2D-01, -6.5D-01, 7.3D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 -9.036167 5 C px 97 8.720680 4 C s
155 -6.177169 6 C s 180 -6.078718 7 Cl s
98 -3.256733 4 C px 99 -2.853875 4 C py
157 2.609485 6 C py 15 2.520580 1 C px
40 -2.523909 2 C px 39 2.400680 2 C s
Vector 148 Occ=0.000000D+00 E= 9.180016D-01
MO Center= -8.3D-01, -3.6D-01, 1.3D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 -7.621925 7 Cl s 155 7.454516 6 C s
225 7.466823 8 C s 159 -6.349580 6 C s
39 5.938510 2 C s 72 -4.797163 3 C s
128 -4.500600 5 C py 97 -4.284533 4 C s
14 -3.906054 1 C s 70 -3.578860 3 C py
Vector 149 Occ=0.000000D+00 E= 9.479979D-01
MO Center= 2.8D-01, 2.0D-01, 7.9D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.734540 4 C s 70 7.779048 3 C py
39 -4.741105 2 C s 127 -3.996713 5 C px
180 3.779306 7 Cl s 126 -3.262101 5 C s
128 3.158090 5 C py 223 -2.906810 8 C py
156 2.604875 6 C px 221 2.424319 8 C s
Vector 150 Occ=0.000000D+00 E= 9.576324D-01
MO Center= 1.4D-01, 4.9D-01, -3.5D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 6.903133 8 C s 72 -6.021297 3 C s
10 5.982201 1 C s 283 -5.369996 10 O s
97 -4.779775 4 C s 14 4.542879 1 C s
126 4.214766 5 C s 70 -3.787379 3 C py
155 -3.640390 6 C s 68 3.062392 3 C s
Vector 151 Occ=0.000000D+00 E= 9.827063D-01
MO Center= -5.4D-01, 6.5D-01, -9.4D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.141120 4 C s 39 -8.147378 2 C s
130 -6.234978 5 C s 10 5.398314 1 C s
70 5.187589 3 C py 155 -4.985561 6 C s
127 -4.727866 5 C px 12 -4.366679 1 C py
99 4.186609 4 C py 283 4.176029 10 O s
Vector 152 Occ=0.000000D+00 E= 9.883751D-01
MO Center= 3.8D-01, 4.3D-01, 1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 6.248242 5 C py 180 6.014330 7 Cl s
130 5.645865 5 C s 39 5.277752 2 C s
97 -4.418450 4 C s 72 -4.375590 3 C s
250 4.038236 9 O s 99 -4.000817 4 C py
222 -3.967817 8 C px 127 3.180299 5 C px
Vector 153 Occ=0.000000D+00 E= 1.007501D+00
MO Center= 1.8D-01, 6.3D-01, 2.5D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.092796 1 C s 155 -8.832402 6 C s
39 -8.710050 2 C s 97 5.654314 4 C s
68 4.897078 3 C s 12 -4.632154 1 C py
14 4.458922 1 C s 127 -4.353861 5 C px
130 -4.011124 5 C s 41 3.701786 2 C py
Vector 154 Occ=0.000000D+00 E= 1.016352D+00
MO Center= 1.2D+00, 1.0D+00, 1.4D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.373108 5 C s 128 3.188186 5 C py
283 -3.171338 10 O s 126 3.064511 5 C s
180 2.922682 7 Cl s 127 2.751347 5 C px
69 2.675238 3 C px 156 -2.673096 6 C px
159 2.576957 6 C s 10 2.451586 1 C s
Vector 155 Occ=0.000000D+00 E= 1.032355D+00
MO Center= -3.9D-01, 6.6D-01, -8.9D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.547046 1 C s 14 4.115334 1 C s
68 3.894251 3 C s 196 -3.774508 7 Cl s
126 3.540254 5 C s 132 -3.556570 5 C py
97 3.072476 4 C s 155 -3.042491 6 C s
12 -2.980333 1 C py 127 -2.948384 5 C px
Vector 156 Occ=0.000000D+00 E= 1.045980D+00
MO Center= 2.6D-02, 5.5D-01, 1.0D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.581169 6 C s 221 5.019439 8 C s
69 -4.402731 3 C px 130 4.308529 5 C s
39 3.866146 2 C s 10 -3.520373 1 C s
156 3.497556 6 C px 97 -3.237528 4 C s
102 3.174053 4 C px 68 -2.823253 3 C s
Vector 157 Occ=0.000000D+00 E= 1.051947D+00
MO Center= 2.0D-01, 3.4D-01, -8.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -11.299663 8 C s 69 10.452503 3 C px
97 7.902420 4 C s 98 -4.342975 4 C px
39 4.113853 2 C s 159 3.427528 6 C s
222 3.407218 8 C px 155 -3.220117 6 C s
41 -3.139110 2 C py 225 -2.802007 8 C s
Vector 158 Occ=0.000000D+00 E= 1.074780D+00
MO Center= 1.7D+00, 1.0D+00, -4.7D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.598799 3 C s 279 -7.966765 10 O s
68 -7.665991 3 C s 39 7.028270 2 C s
14 -6.194944 1 C s 250 -5.500862 9 O s
283 4.336024 10 O s 73 -4.246388 3 C px
44 -4.036756 2 C px 196 -3.929049 7 Cl s
Vector 159 Occ=0.000000D+00 E= 1.079643D+00
MO Center= -1.5D-01, 9.9D-01, 4.4D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.250966 2 C s 225 10.242388 8 C s
159 -7.980360 6 C s 10 -7.286528 1 C s
70 -6.337250 3 C py 43 5.379472 2 C s
73 -5.212613 3 C px 44 -5.031606 2 C px
41 -4.819076 2 C py 14 -4.641567 1 C s
Vector 160 Occ=0.000000D+00 E= 1.083266D+00
MO Center= 9.4D-01, 5.9D-01, 1.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.859858 6 C s 72 11.042291 3 C s
39 9.039634 2 C s 10 -8.419441 1 C s
130 -6.520467 5 C s 126 -5.652675 5 C s
156 5.351190 6 C px 128 -4.349726 5 C py
279 3.766908 10 O s 44 -3.635306 2 C px
Vector 161 Occ=0.000000D+00 E= 1.098156D+00
MO Center= 1.2D+00, 1.1D+00, 1.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.724047 3 C s 39 -8.824475 2 C s
68 8.124784 3 C s 130 -7.769600 5 C s
97 7.425775 4 C s 70 6.177954 3 C py
41 5.051019 2 C py 102 -4.890439 4 C px
126 -4.685173 5 C s 127 -4.164282 5 C px
Vector 162 Occ=0.000000D+00 E= 1.117615D+00
MO Center= 1.2D+00, 2.4D-01, -2.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.753041 6 C s 72 16.231756 3 C s
39 15.360515 2 C s 10 -12.996855 1 C s
130 -11.650767 5 C s 225 -10.711821 8 C s
68 -10.631689 3 C s 126 -7.774383 5 C s
159 7.787772 6 C s 156 6.589899 6 C px
Vector 163 Occ=0.000000D+00 E= 1.132215D+00
MO Center= 1.8D+00, 8.5D-01, -1.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.185870 3 C s 97 -8.946759 4 C s
225 -7.368470 8 C s 279 -6.016029 10 O s
130 -5.608009 5 C s 68 5.447984 3 C s
159 4.436989 6 C s 283 3.826279 10 O s
10 3.769709 1 C s 70 -3.600712 3 C py
Vector 164 Occ=0.000000D+00 E= 1.139004D+00
MO Center= 9.4D-01, 6.8D-01, -3.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.482868 4 C s 72 -6.682810 3 C s
126 -5.624165 5 C s 254 4.342154 9 O s
221 4.123249 8 C s 225 4.051482 8 C s
98 -3.966372 4 C px 159 -3.526635 6 C s
68 -3.321839 3 C s 283 -3.119744 10 O s
Vector 165 Occ=0.000000D+00 E= 1.154142D+00
MO Center= -1.1D-01, 4.7D-01, 6.5D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -37.980405 4 C s 10 34.592609 1 C s
126 27.119779 5 C s 39 -26.632157 2 C s
155 -25.806831 6 C s 68 25.034218 3 C s
69 -14.012674 3 C px 156 -12.912742 6 C px
99 -12.763803 4 C py 14 -12.270615 1 C s
Vector 166 Occ=0.000000D+00 E= 1.163941D+00
MO Center= -8.3D-02, 3.7D-01, -3.2D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 24.923504 2 C s 155 24.762799 6 C s
68 -22.980526 3 C s 97 22.192490 4 C s
126 -21.397225 5 C s 69 17.573890 3 C px
10 -16.114969 1 C s 99 11.612174 4 C py
221 -11.175261 8 C s 41 -11.012816 2 C py
Vector 167 Occ=0.000000D+00 E= 1.169774D+00
MO Center= 8.3D-01, 4.1D-01, 2.1D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 18.126717 2 C s 126 -15.487355 5 C s
10 -10.439342 1 C s 68 -10.347168 3 C s
97 9.577265 4 C s 155 8.386099 6 C s
98 -8.029929 4 C px 72 -7.836220 3 C s
130 7.191645 5 C s 41 -6.590110 2 C py
Vector 168 Occ=0.000000D+00 E= 1.176905D+00
MO Center= 9.8D-01, 3.8D-01, -1.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 16.531653 5 C s 68 12.154434 3 C s
221 -8.479402 8 C s 155 -7.093062 6 C s
39 -6.892139 2 C s 97 -6.356859 4 C s
222 4.885088 8 C px 98 4.691867 4 C px
128 4.549702 5 C py 127 4.326880 5 C px
Vector 169 Occ=0.000000D+00 E= 1.193910D+00
MO Center= 3.4D-01, 2.9D-02, -1.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.495841 3 C s 39 -13.679334 2 C s
126 12.777740 5 C s 130 -12.137260 5 C s
68 11.523606 3 C s 10 8.819294 1 C s
221 -7.602456 8 C s 97 -7.369228 4 C s
41 6.177383 2 C py 225 -5.337490 8 C s
Vector 170 Occ=0.000000D+00 E= 1.200026D+00
MO Center= 7.8D-01, 8.4D-01, -3.6D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.400685 3 C s 10 15.868491 1 C s
155 -15.680847 6 C s 221 -10.383510 8 C s
222 7.408427 8 C px 156 -6.693571 6 C px
43 -6.620126 2 C s 73 6.495382 3 C px
159 6.388423 6 C s 126 5.932598 5 C s
Vector 171 Occ=0.000000D+00 E= 1.228640D+00
MO Center= 6.0D-01, 8.7D-01, -1.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.828067 3 C s 225 -11.068774 8 C s
14 -10.064553 1 C s 10 6.590608 1 C s
159 6.569268 6 C s 131 -6.350503 5 C px
250 -5.479266 9 O s 161 4.733526 6 C py
222 4.051053 8 C px 43 -3.949409 2 C s
Vector 172 Occ=0.000000D+00 E= 1.239048D+00
MO Center= 1.4D+00, 4.5D-01, -2.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 9.214322 8 C s 155 -7.450355 6 C s
72 -6.878604 3 C s 130 6.864076 5 C s
69 -5.431925 3 C px 97 -4.512080 4 C s
222 -4.355105 8 C px 11 -4.206493 1 C px
157 -3.998257 6 C py 279 4.005235 10 O s
Vector 173 Occ=0.000000D+00 E= 1.249531D+00
MO Center= 3.9D-01, 3.3D-01, -1.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.738397 3 C s 126 11.220239 5 C s
155 -8.066117 6 C s 130 -7.843289 5 C s
14 -7.014049 1 C s 98 5.875791 4 C px
10 5.690757 1 C s 44 -5.406733 2 C px
221 -4.889112 8 C s 156 -4.594080 6 C px
Vector 174 Occ=0.000000D+00 E= 1.275929D+00
MO Center= -1.9D-01, 1.1D+00, 5.9D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.203896 3 C s 159 11.772811 6 C s
11 -10.625377 1 C px 40 -9.896076 2 C px
43 -9.591761 2 C s 225 -9.473948 8 C s
130 9.380267 5 C s 39 9.155156 2 C s
15 8.705145 1 C px 72 -8.743985 3 C s
Vector 175 Occ=0.000000D+00 E= 1.288638D+00
MO Center= -1.1D+00, 8.4D-01, 6.8D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.165121 5 C s 72 9.693962 3 C s
225 -9.278549 8 C s 130 -8.987721 5 C s
221 -7.846173 8 C s 39 7.767325 2 C s
10 -7.195787 1 C s 159 6.870997 6 C s
14 5.073138 1 C s 69 5.049411 3 C px
Vector 176 Occ=0.000000D+00 E= 1.297138D+00
MO Center= -4.5D-02, 5.1D-01, -6.8D-04, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.031525 3 C s 130 -7.550766 5 C s
68 -7.390289 3 C s 126 6.549519 5 C s
40 4.983295 2 C px 69 -4.923680 3 C px
10 4.852963 1 C s 39 -4.548093 2 C s
221 4.544688 8 C s 97 -4.315204 4 C s
Vector 177 Occ=0.000000D+00 E= 1.304984D+00
MO Center= 2.9D-01, 7.0D-01, -1.8D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.954234 3 C s 68 -12.367483 3 C s
14 -9.908249 1 C s 155 -8.616763 6 C s
221 -8.221138 8 C s 97 6.949484 4 C s
225 -6.823812 8 C s 159 6.729837 6 C s
39 6.587971 2 C s 10 6.288797 1 C s
Vector 178 Occ=0.000000D+00 E= 1.318643D+00
MO Center= -7.9D-01, 1.1D+00, 1.1D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 15.795707 1 C s 14 -9.761757 1 C s
157 -6.740133 6 C py 126 -6.118752 5 C s
72 5.597356 3 C s 97 -5.059102 4 C s
130 4.994471 5 C s 40 4.446711 2 C px
12 -4.186386 1 C py 70 -4.086962 3 C py
Vector 179 Occ=0.000000D+00 E= 1.332562D+00
MO Center= -1.0D-01, 8.6D-01, 8.0D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.182118 3 C s 221 -4.985013 8 C s
72 -3.970700 3 C s 14 3.710810 1 C s
157 3.627057 6 C py 99 -3.520651 4 C py
127 -3.459097 5 C px 10 -3.399155 1 C s
225 3.138182 8 C s 279 2.947954 10 O s
Vector 180 Occ=0.000000D+00 E= 1.341285D+00
MO Center= -7.9D-01, 1.9D-01, -7.9D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.394134 4 C s 126 -10.318293 5 C s
132 -5.320260 5 C py 68 5.209070 3 C s
196 -5.053951 7 Cl s 39 -4.958207 2 C s
127 -4.620120 5 C px 98 -4.387455 4 C px
128 -3.440117 5 C py 160 3.436013 6 C px
Vector 181 Occ=0.000000D+00 E= 1.343884D+00
MO Center= -1.9D-01, 4.9D-01, 9.0D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.180610 4 C s 126 -8.331177 5 C s
69 4.108165 3 C px 155 3.753024 6 C s
196 -3.625980 7 Cl s 132 -3.544237 5 C py
225 3.245401 8 C s 72 -2.921484 3 C s
128 -2.748374 5 C py 283 -2.755474 10 O s
Vector 182 Occ=0.000000D+00 E= 1.350651D+00
MO Center= -5.9D-01, 1.1D-01, 4.8D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.429366 5 C s 72 9.200354 3 C s
225 -8.396117 8 C s 68 -6.839042 3 C s
132 -6.606719 5 C py 196 -6.257982 7 Cl s
39 5.789073 2 C s 130 -5.583622 5 C s
73 4.566263 3 C px 98 4.523550 4 C px
Vector 183 Occ=0.000000D+00 E= 1.369880D+00
MO Center= -2.4D-01, 2.9D-01, 5.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.693465 4 C s 68 -8.520923 3 C s
127 -6.111581 5 C px 225 -5.823672 8 C s
126 -5.541887 5 C s 159 4.964940 6 C s
14 4.913553 1 C s 155 -4.367668 6 C s
98 -4.296539 4 C px 10 4.045465 1 C s
Vector 184 Occ=0.000000D+00 E= 1.383973D+00
MO Center= 1.8D-02, 5.7D-01, -4.9D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.708963 3 C s 39 -10.031922 2 C s
155 -8.230681 6 C s 221 -7.758491 8 C s
14 -6.960283 1 C s 97 -5.651356 4 C s
69 -5.361154 3 C px 126 4.821663 5 C s
225 4.282302 8 C s 103 -4.222315 4 C py
Vector 185 Occ=0.000000D+00 E= 1.393961D+00
MO Center= -6.8D-01, 1.0D+00, -3.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.462416 4 C s 39 -13.209446 2 C s
155 -11.749178 6 C s 10 8.698295 1 C s
68 -5.945276 3 C s 127 -5.267199 5 C px
11 5.033983 1 C px 15 5.008000 1 C px
70 4.317292 3 C py 156 -4.298449 6 C px
Vector 186 Occ=0.000000D+00 E= 1.415229D+00
MO Center= 9.1D-01, 1.1D+00, 2.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.056176 1 C s 39 -8.014552 2 C s
40 7.879898 2 C px 11 7.832447 1 C px
130 -7.804994 5 C s 68 7.412284 3 C s
155 -6.789389 6 C s 157 5.971327 6 C py
126 5.658205 5 C s 127 -5.554432 5 C px
Vector 187 Occ=0.000000D+00 E= 1.424148D+00
MO Center= -4.0D-01, 1.2D+00, 1.9D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 21.503312 6 C s 126 -14.566261 5 C s
10 -12.872537 1 C s 72 -11.990519 3 C s
130 11.073060 5 C s 68 -8.644225 3 C s
225 8.193556 8 C s 97 7.651022 4 C s
12 6.946493 1 C py 70 -6.682156 3 C py
Vector 188 Occ=0.000000D+00 E= 1.439030D+00
MO Center= -2.4D-01, 6.0D-01, 4.6D-04, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 19.289084 2 C s 68 -19.356689 3 C s
97 18.836885 4 C s 126 -15.722201 5 C s
10 -15.005605 1 C s 72 12.337917 3 C s
130 -7.394334 5 C s 69 5.702605 3 C px
155 5.652133 6 C s 99 5.520313 4 C py
Vector 189 Occ=0.000000D+00 E= 1.452527D+00
MO Center= 5.0D-01, 3.0D-01, -1.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 19.319273 3 C py 39 -13.873518 2 C s
97 13.035984 4 C s 126 -10.601059 5 C s
99 10.526892 4 C py 155 9.043258 6 C s
40 -8.830052 2 C px 157 -8.497220 6 C py
98 8.171226 4 C px 41 7.313504 2 C py
Vector 190 Occ=0.000000D+00 E= 1.471893D+00
MO Center= 6.2D-01, 4.8D-01, -3.2D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.999189 3 C s 225 -10.115973 8 C s
155 -8.879834 6 C s 68 -7.825969 3 C s
130 -7.255772 5 C s 159 6.626347 6 C s
43 -4.702792 2 C s 160 4.461973 6 C px
221 -4.131195 8 C s 222 -3.996255 8 C px
Vector 191 Occ=0.000000D+00 E= 1.505509D+00
MO Center= 1.2D-01, 3.4D-01, 1.7D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -20.928080 4 C s 68 20.303301 3 C s
126 17.864993 5 C s 39 -17.238107 2 C s
155 -15.791257 6 C s 10 15.626930 1 C s
14 6.084919 1 C s 156 -4.010634 6 C px
222 3.911102 8 C px 132 -3.862385 5 C py
Vector 192 Occ=0.000000D+00 E= 1.517243D+00
MO Center= -6.0D-01, 6.1D-01, -1.8D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -10.564542 6 C s 10 10.050558 1 C s
39 -9.082544 2 C s 72 8.120650 3 C s
126 6.709624 5 C s 97 -5.641845 4 C s
14 -5.275165 1 C s 68 4.880478 3 C s
98 4.504754 4 C px 225 -3.653828 8 C s
Vector 193 Occ=0.000000D+00 E= 1.528198D+00
MO Center= -8.8D-01, 1.0D+00, 3.1D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.551759 1 C s 97 -12.744094 4 C s
130 -11.578823 5 C s 72 -10.690856 3 C s
10 -9.855792 1 C s 16 -8.593745 1 C py
74 -7.438800 3 C py 103 7.126517 4 C py
132 -6.463499 5 C py 131 5.846067 5 C px
Vector 194 Occ=0.000000D+00 E= 1.574504D+00
MO Center= 1.4D+00, 2.5D-01, -2.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.093302 3 C s 39 -12.457753 2 C s
10 9.122905 1 C s 97 -8.092509 4 C s
126 7.958115 5 C s 221 -7.694108 8 C s
14 -7.378530 1 C s 155 -5.574287 6 C s
99 -4.894532 4 C py 130 4.752205 5 C s
Vector 195 Occ=0.000000D+00 E= 1.597031D+00
MO Center= 1.3D+00, 1.1D+00, 1.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 7.234451 8 C s 130 5.029349 5 C s
283 -4.887515 10 O s 72 -4.187577 3 C s
225 4.134256 8 C s 69 3.638964 3 C px
235 -3.455321 8 C dxx 68 -3.414736 3 C s
217 -3.157965 8 C s 41 -3.090297 2 C py
Vector 196 Occ=0.000000D+00 E= 1.654291D+00
MO Center= 2.0D-01, 6.4D-01, -2.4D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.171268 3 C s 130 -7.458619 5 C s
225 -5.670874 8 C s 97 4.476607 4 C s
160 4.228844 6 C px 10 -3.969167 1 C s
68 -3.876917 3 C s 39 3.841812 2 C s
159 3.687118 6 C s 70 3.607816 3 C py
Vector 197 Occ=0.000000D+00 E= 1.659648D+00
MO Center= 4.3D-01, 8.5D-01, -1.6D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.526717 3 C s 130 -8.154893 5 C s
39 -5.817531 2 C s 68 5.134262 3 C s
10 4.864368 1 C s 45 4.007552 2 C py
41 3.728831 2 C py 160 3.505122 6 C px
155 -3.411422 6 C s 126 3.340679 5 C s
Vector 198 Occ=0.000000D+00 E= 1.670620D+00
MO Center= 6.4D-01, 4.5D-01, -9.0D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -8.536425 5 C s 72 7.904286 3 C s
70 -4.967334 3 C py 98 -4.458045 4 C px
40 3.898228 2 C px 221 -3.824554 8 C s
157 3.594825 6 C py 127 -3.492375 5 C px
39 3.417472 2 C s 180 3.179129 7 Cl s
Vector 199 Occ=0.000000D+00 E= 1.697723D+00
MO Center= -1.5D-01, 2.4D-01, -4.1D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.693454 3 C s 14 -8.437744 1 C s
155 -6.797935 6 C s 68 6.335071 3 C s
99 -4.644446 4 C py 103 -4.666779 4 C py
225 -4.384233 8 C s 126 3.828887 5 C s
321 -3.789639 13 H s 39 -3.685072 2 C s
Vector 200 Occ=0.000000D+00 E= 1.751587D+00
MO Center= 1.4D+00, 9.6D-01, 1.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.314892 2 C s 68 -6.016756 3 C s
10 -4.200067 1 C s 72 4.012316 3 C s
155 3.985227 6 C s 97 3.474531 4 C s
126 -2.908560 5 C s 196 -2.917843 7 Cl s
83 2.845862 3 C dxy 69 2.656022 3 C px
Vector 201 Occ=0.000000D+00 E= 1.792957D+00
MO Center= -1.6D+00, -1.8D+00, 7.9D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 14.716213 7 Cl s 196 -14.775427 7 Cl s
97 8.739416 4 C s 155 8.039619 6 C s
132 -7.402461 5 C py 126 -7.323758 5 C s
43 6.263419 2 C s 209 -4.946643 7 Cl dyy
225 4.901787 8 C s 206 -4.647431 7 Cl dxx
Vector 202 Occ=0.000000D+00 E= 1.822529D+00
MO Center= -4.0D-01, -1.3D-01, 1.4D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.210507 3 C s 14 -3.464999 1 C s
170 -3.387012 6 C dxy 68 -2.858818 3 C s
141 2.815119 5 C dxy 112 2.645952 4 C dxy
97 2.536204 4 C s 127 -2.295332 5 C px
69 2.259111 3 C px 40 2.184426 2 C px
Vector 203 Occ=0.000000D+00 E= 1.859505D+00
MO Center= 2.3D+00, 2.5D-01, -2.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 2.950076 8 C dxx 225 -2.638018 8 C s
250 -2.638205 9 O s 14 2.450308 1 C s
127 2.419780 5 C px 217 2.252354 8 C s
98 2.151019 4 C px 180 2.138108 7 Cl s
238 2.078032 8 C dyy 155 1.985731 6 C s
Vector 204 Occ=0.000000D+00 E= 1.917173D+00
MO Center= -2.0D-01, 4.7D-01, 3.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.680151 3 C py 10 4.889359 1 C s
155 -4.753831 6 C s 97 4.229366 4 C s
12 -3.706248 1 C py 39 -3.579413 2 C s
157 -3.565733 6 C py 83 3.159026 3 C dxy
99 2.818549 4 C py 170 2.673927 6 C dxy
Vector 205 Occ=0.000000D+00 E= 1.961481D+00
MO Center= -2.8D-01, 7.4D-01, 4.4D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.411344 2 C s 10 -4.609367 1 C s
320 -3.935495 13 H s 27 -3.774186 1 C dyy
114 3.547058 4 C dyy 169 3.396167 6 C dxx
112 -3.342086 4 C dxy 330 -3.132515 14 H s
151 3.046598 6 C s 11 -2.981989 1 C px
Vector 206 Occ=0.000000D+00 E= 1.973487D+00
MO Center= -7.3D-01, 5.6D-01, -1.5D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.142651 1 C s 25 4.869638 1 C dxy
196 4.856491 7 Cl s 54 4.566210 2 C dxy
39 -4.180649 2 C s 180 -3.941356 7 Cl s
14 3.907464 1 C s 170 3.540396 6 C dxy
72 -2.824732 3 C s 155 -2.741718 6 C s
Vector 207 Occ=0.000000D+00 E= 1.985910D+00
MO Center= -5.9D-01, 1.2D-01, -1.2D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 6.581604 7 Cl s 10 -5.843279 1 C s
180 -5.593455 7 Cl s 97 5.195533 4 C s
126 -5.067967 5 C s 155 4.787917 6 C s
320 -4.603679 13 H s 169 4.325364 6 C dxx
72 -4.170295 3 C s 132 3.784321 5 C py
Vector 208 Occ=0.000000D+00 E= 2.015670D+00
MO Center= 3.5D-01, 1.1D-01, -3.7D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.730201 3 C s 141 4.264111 5 C dxy
112 4.143377 4 C dxy 320 4.126867 13 H s
111 -3.975085 4 C dxx 169 -3.947625 6 C dxx
330 3.709621 14 H s 85 3.384032 3 C dyy
72 3.305018 3 C s 93 -3.109707 4 C s
Vector 209 Occ=0.000000D+00 E= 2.038786D+00
MO Center= 1.8D+00, 5.7D-01, -7.3D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.654954 4 C s 126 -3.646496 5 C s
180 -3.369207 7 Cl s 68 -3.251284 3 C s
196 2.986237 7 Cl s 225 -2.939887 8 C s
159 2.883916 6 C s 155 2.725077 6 C s
43 -2.561435 2 C s 140 -2.194607 5 C dxx
Vector 210 Occ=0.000000D+00 E= 2.102095D+00
MO Center= -3.8D-01, 2.4D-01, 6.4D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.489541 5 C s 155 -7.727436 6 C s
10 7.570063 1 C s 97 -6.369774 4 C s
39 -6.044149 2 C s 141 -5.941892 5 C dxy
156 -5.228803 6 C px 35 -5.178486 2 C s
72 5.053452 3 C s 330 -5.017242 14 H s
Vector 211 Occ=0.000000D+00 E= 2.152490D+00
MO Center= 1.1D+00, 6.4D-01, 4.6D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.442180 3 C s 54 5.716714 2 C dxy
112 -5.075765 4 C dxy 310 -4.941216 12 H s
39 -4.716730 2 C s 82 -4.703228 3 C dxx
25 4.074591 1 C dxy 225 3.857296 8 C s
72 -3.811414 3 C s 320 -3.773480 13 H s
Vector 212 Occ=0.000000D+00 E= 2.213616D+00
MO Center= 8.6D-01, 4.7D-01, -9.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.568456 3 C s 112 5.631267 4 C dxy
85 -5.148812 3 C dyy 6 -4.974647 1 C s
53 4.073344 2 C dxx 151 4.017310 6 C s
69 3.839337 3 C px 27 -3.817575 1 C dyy
97 3.703278 4 C s 320 3.650215 13 H s
Vector 213 Occ=0.000000D+00 E= 2.251272D+00
MO Center= 9.4D-03, 7.4D-01, 2.3D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 10.644719 1 C dxy 300 10.619880 11 H s
10 8.796380 1 C s 310 -7.890748 12 H s
54 7.843822 2 C dxy 27 -7.519891 1 C dyy
169 7.087800 6 C dxx 330 -6.904882 14 H s
39 -6.661289 2 C s 6 -6.316095 1 C s
Vector 214 Occ=0.000000D+00 E= 2.261343D+00
MO Center= -1.9D+00, -2.3D+00, 8.7D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -2.116316 7 Cl pz 189 1.931177 7 Cl pz
195 1.241153 7 Cl pz 183 -0.753270 7 Cl pz
72 0.642559 3 C s 130 -0.556711 5 C s
199 -0.545114 7 Cl pz 279 -0.526753 10 O s
300 -0.527827 11 H s 25 -0.477728 1 C dxy
Vector 215 Occ=0.000000D+00 E= 2.285652D+00
MO Center= 2.3D+00, 1.5D+00, 3.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 7.221259 15 H s 68 -4.583840 3 C s
279 -4.155898 10 O s 69 -4.116173 3 C px
222 -4.055010 8 C px 281 -3.529563 10 O py
280 3.011582 10 O px 14 -2.974727 1 C s
25 2.638975 1 C dxy 10 2.513607 1 C s
Vector 216 Occ=0.000000D+00 E= 2.346611D+00
MO Center= -1.3D+00, -1.7D+00, 1.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 4.673098 10 O s 280 -1.921840 10 O px
340 -1.730836 15 H s 202 1.523991 7 Cl dxz
82 1.447242 3 C dxx 25 -1.408795 1 C dxy
69 1.377028 3 C px 217 -1.366302 8 C s
54 -1.333152 2 C dxy 223 -1.335087 8 C py
Vector 217 Occ=0.000000D+00 E= 2.358589D+00
MO Center= 5.2D-01, -2.0D-01, 6.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 8.800668 10 O s 280 -3.587709 10 O px
340 -3.062570 15 H s 217 -2.829161 8 C s
25 -2.662451 1 C dxy 238 -2.495207 8 C dyy
83 2.478415 3 C dxy 223 -2.471295 8 C py
82 2.402995 3 C dxx 54 -2.355110 2 C dxy
Vector 218 Occ=0.000000D+00 E= 2.385005D+00
MO Center= 7.9D-01, 1.4D-01, 9.5D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 7.812338 10 O s 39 6.479516 2 C s
310 6.015930 12 H s 10 -5.803485 1 C s
56 -5.807832 2 C dyy 25 -4.771773 1 C dxy
300 -4.710446 11 H s 236 -4.304113 8 C dxy
35 -4.241233 2 C s 54 -4.260666 2 C dxy
Vector 219 Occ=0.000000D+00 E= 2.413059D+00
MO Center= -1.4D+00, -1.8D+00, 6.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -5.032958 5 C s 72 4.778945 3 C s
126 -4.393783 5 C s 39 3.749456 2 C s
300 -2.858338 11 H s 25 -2.660365 1 C dxy
169 -2.608808 6 C dxx 236 -2.561340 8 C dxy
330 2.493011 14 H s 56 -2.399925 2 C dyy
Vector 220 Occ=0.000000D+00 E= 2.430150D+00
MO Center= -8.7D-01, -1.1D+00, 5.6D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.249272 11 H s 10 4.147161 1 C s
25 4.147461 1 C dxy 83 3.865420 3 C dxy
236 3.579157 8 C dxy 310 -3.495630 12 H s
56 3.343654 2 C dyy 27 -3.061711 1 C dyy
155 -2.830339 6 C s 39 -2.725531 2 C s
Vector 221 Occ=0.000000D+00 E= 2.479831D+00
MO Center= -2.0D+00, -2.3D+00, 8.0D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 1.723574 7 Cl dyz 210 -1.516779 7 Cl dyz
202 0.827885 7 Cl dxz 208 -0.729066 7 Cl dxz
144 -0.604646 5 C dyz 129 0.481771 5 C pz
221 0.396812 8 C s 225 0.358345 8 C s
75 -0.312733 3 C pz 72 -0.303218 3 C s
Vector 222 Occ=0.000000D+00 E= 2.563276D+00
MO Center= 2.5D+00, 1.7D-01, -3.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 10.320652 9 O s 72 -5.190855 3 C s
217 -4.112529 8 C s 223 4.087568 8 C py
251 -3.486894 9 O px 39 3.344455 2 C s
238 -3.251090 8 C dyy 252 3.177791 9 O py
14 3.049411 1 C s 225 3.019108 8 C s
Vector 223 Occ=0.000000D+00 E= 2.570299D+00
MO Center= 2.4D+00, 6.1D-01, -5.6D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.255779 3 C s 250 5.264323 9 O s
44 -3.797071 2 C px 14 -3.688671 1 C s
130 -3.542589 5 C s 221 -3.357457 8 C s
225 2.746232 8 C s 252 2.675701 9 O py
159 -2.662354 6 C s 235 -2.557124 8 C dxx
Vector 224 Occ=0.000000D+00 E= 2.611346D+00
MO Center= -9.0D-01, 9.5D-03, -1.2D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.850852 4 C s 126 -3.499528 5 C s
68 -2.487861 3 C s 10 -2.117566 1 C s
250 2.019639 9 O s 39 1.941081 2 C s
180 1.589403 7 Cl s 72 -1.567701 3 C s
169 -1.303348 6 C dxx 155 1.249381 6 C s
Vector 225 Occ=0.000000D+00 E= 2.621079D+00
MO Center= -1.5D+00, -1.7D+00, 5.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.295924 5 C s 155 -7.100059 6 C s
10 5.641342 1 C s 180 -4.183912 7 Cl s
39 -4.144930 2 C s 97 -4.093953 4 C s
68 3.982137 3 C s 169 3.639189 6 C dxx
330 -3.344085 14 H s 320 -2.696846 13 H s
Vector 226 Occ=0.000000D+00 E= 2.638345D+00
MO Center= -1.6D+00, -1.8D+00, 5.6D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.495537 4 C s 155 -6.053212 6 C s
127 -5.484550 5 C px 10 3.254787 1 C s
39 -3.069777 2 C s 70 2.801144 3 C py
98 -2.517147 4 C px 112 2.165652 4 C dxy
126 -2.174085 5 C s 68 -2.058505 3 C s
Vector 227 Occ=0.000000D+00 E= 2.715505D+00
MO Center= 2.0D+00, 1.3D+00, 2.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 2.630743 10 O s 225 -2.567621 8 C s
159 2.472112 6 C s 97 -2.373891 4 C s
44 2.028115 2 C px 14 1.860446 1 C s
235 -1.853074 8 C dxx 73 1.787331 3 C px
222 1.619594 8 C px 283 -1.610535 10 O s
Vector 228 Occ=0.000000D+00 E= 2.770754D+00
MO Center= -1.3D+00, 5.4D-01, 1.3D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.242087 1 C pz 39 -1.240727 2 C s
125 -1.158552 5 C pz 126 1.040962 5 C s
221 0.958144 8 C s 5 -0.919434 1 C pz
10 0.919269 1 C s 69 -0.849209 3 C px
97 -0.844395 4 C s 121 0.840647 5 C pz
Vector 229 Occ=0.000000D+00 E= 2.789724D+00
MO Center= -1.3D+00, 4.7D-01, 1.3D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -1.392327 6 C pz 14 1.373690 1 C s
150 1.012060 6 C pz 72 -0.917454 3 C s
38 0.768781 2 C pz 73 0.746082 3 C px
283 -0.726023 10 O s 279 0.689935 10 O s
96 0.679608 4 C pz 159 0.680855 6 C s
Vector 230 Occ=0.000000D+00 E= 2.815918D+00
MO Center= -1.3D+00, 5.6D-01, 1.3D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 5.282992 11 H s 14 3.289074 1 C s
69 3.291960 3 C px 27 -2.777100 1 C dyy
25 2.645080 1 C dxy 159 2.508196 6 C s
141 -2.431666 5 C dxy 6 -2.396262 1 C s
143 -2.272498 5 C dyy 225 -2.219147 8 C s
Vector 231 Occ=0.000000D+00 E= 2.848269D+00
MO Center= 2.8D-01, 5.7D-01, 5.9D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 2.027486 12 H s 159 1.746361 6 C s
320 -1.695574 13 H s 97 1.659887 4 C s
16 1.645153 1 C py 83 -1.573616 3 C dxy
236 -1.420775 8 C dxy 69 1.387190 3 C px
112 -1.285299 4 C dxy 114 1.277502 4 C dyy
Vector 232 Occ=0.000000D+00 E= 2.872080D+00
MO Center= 4.1D-01, 6.3D-01, -2.0D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.486024 1 C s 72 -2.317543 3 C s
97 -1.620186 4 C s 127 1.432632 5 C px
221 1.301763 8 C s 283 -1.231572 10 O s
330 -1.225767 14 H s 68 1.065747 3 C s
320 1.067936 13 H s 126 1.030187 5 C s
Vector 233 Occ=0.000000D+00 E= 2.892999D+00
MO Center= -5.5D-01, 2.8D-02, -3.9D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 2.782027 5 C dxy 180 -2.492201 7 Cl s
310 2.437788 12 H s 191 -2.204399 7 Cl py
143 2.074812 5 C dyy 169 -2.071657 6 C dxx
330 1.769276 14 H s 41 -1.681424 2 C py
128 -1.507848 5 C py 225 1.480759 8 C s
Vector 234 Occ=0.000000D+00 E= 2.909570D+00
MO Center= 6.7D-01, 3.4D-01, -4.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -4.067484 5 C s 14 3.736922 1 C s
74 -1.947768 3 C py 141 1.782753 5 C dxy
132 -1.771609 5 C py 16 -1.745149 1 C py
70 1.651365 3 C py 161 -1.591388 6 C py
40 -1.507747 2 C px 43 1.313922 2 C s
Vector 235 Occ=0.000000D+00 E= 2.990494D+00
MO Center= -1.0D+00, 7.7D-01, 1.4D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 5.425918 14 H s 155 5.171259 6 C s
156 4.694429 6 C px 39 -3.980162 2 C s
41 3.739310 2 C py 68 3.589103 3 C s
69 -3.456140 3 C px 310 -3.087761 12 H s
169 -2.981140 6 C dxx 151 -2.750828 6 C s
Vector 236 Occ=0.000000D+00 E= 3.007289D+00
MO Center= -3.1D-01, -2.4D-01, -1.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.188219 4 C s 99 4.532034 4 C py
320 4.493485 13 H s 10 3.857119 1 C s
126 -3.475996 5 C s 98 -3.336485 4 C px
39 -3.281396 2 C s 93 -3.021230 4 C s
128 -2.716322 5 C py 310 -2.718012 12 H s
Vector 237 Occ=0.000000D+00 E= 3.026297D+00
MO Center= -3.6D-01, 4.4D-01, -7.1D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -3.309650 8 C s 10 3.137313 1 C s
130 -3.137856 5 C s 159 2.914566 6 C s
73 2.643521 3 C px 72 2.616197 3 C s
97 2.501859 4 C s 14 2.315829 1 C s
102 -2.223578 4 C px 320 2.186332 13 H s
Vector 238 Occ=0.000000D+00 E= 3.049682D+00
MO Center= -3.7D-01, 5.1D-01, 1.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.904793 5 C s 225 1.906669 8 C s
283 -1.878647 10 O s 10 1.540123 1 C s
221 1.443422 8 C s 14 -1.324203 1 C s
279 1.170753 10 O s 72 -1.157190 3 C s
320 0.999488 13 H s 44 -0.975176 2 C px
Vector 239 Occ=0.000000D+00 E= 3.089676D+00
MO Center= -3.0D-01, 6.1D-01, 3.9D-04, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.866607 5 C s 155 -1.772490 6 C s
320 -1.480631 13 H s 330 -1.248749 14 H s
112 -1.196848 4 C dxy 128 1.199960 5 C py
156 -1.181370 6 C px 114 1.114175 4 C dyy
10 1.103995 1 C s 141 -1.076986 5 C dxy
Vector 240 Occ=0.000000D+00 E= 3.125556D+00
MO Center= -6.3D-01, 5.6D-01, -6.7D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.953318 3 C pz 125 0.907859 5 C pz
38 -0.832130 2 C pz 154 -0.834978 6 C pz
28 -0.802990 1 C dyz 9 0.742959 1 C pz
96 -0.694832 4 C pz 84 -0.649321 3 C dxz
254 0.651637 9 O s 57 0.624838 2 C dyz
Vector 241 Occ=0.000000D+00 E= 3.147579D+00
MO Center= 1.3D+00, 6.5D-01, 2.8D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 6.402803 10 O s 39 -3.666909 2 C s
250 -3.562441 9 O s 283 -3.482846 10 O s
126 3.204193 5 C s 225 2.655057 8 C s
141 -1.984822 5 C dxy 10 1.833838 1 C s
298 -1.815521 10 O dzz 25 1.752882 1 C dxy
Vector 242 Occ=0.000000D+00 E= 3.168669D+00
MO Center= 1.3D+00, 6.4D-02, -3.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 7.658167 9 O s 97 -5.589602 4 C s
126 3.611023 5 C s 225 3.488827 8 C s
68 3.269468 3 C s 69 -3.051585 3 C px
159 -2.925757 6 C s 43 2.368030 2 C s
254 -2.359893 9 O s 99 -2.252148 4 C py
Vector 243 Occ=0.000000D+00 E= 3.196150D+00
MO Center= -3.7D-01, 3.0D-01, -3.3D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.526180 5 C s 97 -4.104430 4 C s
250 -3.050143 9 O s 69 -3.019329 3 C px
10 2.733502 1 C s 99 -2.697331 4 C py
300 -2.670089 11 H s 68 2.349896 3 C s
225 -2.169372 8 C s 221 2.066211 8 C s
Vector 244 Occ=0.000000D+00 E= 3.207179D+00
MO Center= 1.1D+00, 6.9D-01, 7.0D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 -3.688519 10 O s 72 3.480818 3 C s
97 -3.467212 4 C s 225 -3.076131 8 C s
283 2.656960 10 O s 10 2.548888 1 C s
221 -2.377146 8 C s 127 2.234393 5 C px
159 2.064773 6 C s 130 -1.999454 5 C s
Vector 245 Occ=0.000000D+00 E= 3.220181D+00
MO Center= -4.1D-01, 2.7D-01, -4.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.535840 6 C s 97 4.766701 4 C s
39 4.710091 2 C s 10 -4.484660 1 C s
130 -3.693876 5 C s 68 -3.383123 3 C s
69 2.667205 3 C px 41 -2.395533 2 C py
12 2.346081 1 C py 132 -2.278073 5 C py
Vector 246 Occ=0.000000D+00 E= 3.255677D+00
MO Center= 3.4D-02, 5.9D-01, -2.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.399923 4 C s 225 -2.336594 8 C s
130 -2.273906 5 C s 72 2.077579 3 C s
10 -1.869590 1 C s 159 1.652533 6 C s
155 -1.530927 6 C s 126 1.511241 5 C s
14 1.417392 1 C s 279 -1.240251 10 O s
Vector 247 Occ=0.000000D+00 E= 3.289657D+00
MO Center= -2.1D-01, 8.6D-01, -8.7D-04, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.391632 3 C s 10 3.062216 1 C s
97 -2.762306 4 C s 279 1.755035 10 O s
130 1.613706 5 C s 310 -1.432898 12 H s
126 -1.415139 5 C s 155 -1.412727 6 C s
41 1.321931 2 C py 69 -1.292647 3 C px
Vector 248 Occ=0.000000D+00 E= 3.295173D+00
MO Center= -2.6D-01, 2.2D-01, -3.3D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.430947 1 C s 126 -1.680916 5 C s
157 -1.339872 6 C py 279 1.328542 10 O s
97 -1.199631 4 C s 250 -1.111613 9 O s
310 -1.065508 12 H s 127 0.854959 5 C px
12 -0.850660 1 C py 14 -0.839954 1 C s
Vector 249 Occ=0.000000D+00 E= 3.318725D+00
MO Center= -2.9D-01, 4.5D-01, -3.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -3.370755 4 C s 10 3.216858 1 C s
68 3.036826 3 C s 72 2.669381 3 C s
221 -2.080338 8 C s 14 -2.066017 1 C s
16 1.969778 1 C py 250 -1.534228 9 O s
126 -1.494484 5 C s 43 -1.473636 2 C s
Vector 250 Occ=0.000000D+00 E= 3.336229D+00
MO Center= -7.4D-01, 4.5D-01, 1.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.659545 3 C s 279 -2.320452 10 O s
10 2.253650 1 C s 97 -2.006290 4 C s
68 -1.982066 3 C s 14 -1.863199 1 C s
70 -1.508290 3 C py 16 1.312089 1 C py
39 1.256393 2 C s 127 1.147106 5 C px
Vector 251 Occ=0.000000D+00 E= 3.342080D+00
MO Center= -6.8D-01, 8.3D-01, -1.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -6.726485 4 C s 10 6.256229 1 C s
130 5.672866 5 C s 72 -5.482513 3 C s
155 -3.737863 6 C s 70 -3.219704 3 C py
156 -2.824073 6 C px 39 2.715449 2 C s
68 2.315447 3 C s 128 2.299995 5 C py
Vector 252 Occ=0.000000D+00 E= 3.350164D+00
MO Center= -4.2D-01, 5.3D-01, -1.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.086947 1 C s 39 -5.959097 2 C s
126 4.813710 5 C s 72 4.750005 3 C s
68 -4.406739 3 C s 97 -3.714605 4 C s
330 -3.111536 14 H s 11 2.903835 1 C px
156 -2.341352 6 C px 6 -2.233701 1 C s
Vector 253 Occ=0.000000D+00 E= 3.364070D+00
MO Center= 1.4D-01, 6.0D-01, -3.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.334260 2 C s 68 -8.258929 3 C s
155 7.384444 6 C s 10 -6.232231 1 C s
126 -4.921058 5 C s 72 -4.111857 3 C s
41 -3.649504 2 C py 97 3.372871 4 C s
12 3.335578 1 C py 99 2.825891 4 C py
Vector 254 Occ=0.000000D+00 E= 3.402233D+00
MO Center= -7.3D-01, 7.0D-01, -1.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.626114 3 C s 155 4.090190 6 C s
156 3.106910 6 C px 69 -2.771704 3 C px
160 2.697794 6 C px 330 2.626292 14 H s
14 -2.333615 1 C s 151 -2.068367 6 C s
10 -1.961380 1 C s 331 1.917561 14 H s
Vector 255 Occ=0.000000D+00 E= 3.406742D+00
MO Center= 1.2D-01, 4.4D-01, -2.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.604803 1 C s 39 -7.484536 2 C s
155 -7.129728 6 C s 68 6.431946 3 C s
12 -3.781062 1 C py 126 3.719425 5 C s
156 -3.624258 6 C px 221 -3.420693 8 C s
70 3.247923 3 C py 11 2.444271 1 C px
Vector 256 Occ=0.000000D+00 E= 3.441057D+00
MO Center= 6.7D-01, 6.4D-01, -2.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.218933 5 C s 97 -5.595527 4 C s
279 -4.591512 10 O s 155 -3.542236 6 C s
70 -2.670378 3 C py 128 2.677778 5 C py
99 -2.554343 4 C py 72 2.371766 3 C s
221 -2.275178 8 C s 223 2.269700 8 C py
Vector 257 Occ=0.000000D+00 E= 3.442319D+00
MO Center= -7.0D-02, 3.1D-01, -1.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.212724 2 C s 10 -4.617654 1 C s
68 -4.363481 3 C s 155 4.380981 6 C s
126 -3.442264 5 C s 279 3.208789 10 O s
250 -3.144323 9 O s 221 2.764993 8 C s
156 2.122278 6 C px 12 1.930073 1 C py
Vector 258 Occ=0.000000D+00 E= 3.453423D+00
MO Center= 1.5D-01, 5.8D-01, -6.3D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 3.580249 10 O s 14 3.150865 1 C s
99 2.182399 4 C py 70 2.119266 3 C py
25 -2.094881 1 C dxy 97 2.101930 4 C s
69 1.848239 3 C px 130 -1.826432 5 C s
223 -1.686473 8 C py 221 -1.589994 8 C s
Vector 259 Occ=0.000000D+00 E= 3.472933D+00
MO Center= -4.0D-02, 9.4D-01, -1.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.349316 3 C s 155 -5.298188 6 C s
14 4.965075 1 C s 126 4.797592 5 C s
97 -4.743283 4 C s 10 4.163317 1 C s
12 -4.114827 1 C py 132 -3.334483 5 C py
156 -3.071994 6 C px 70 -3.033697 3 C py
Vector 260 Occ=0.000000D+00 E= 3.501086D+00
MO Center= -4.5D-01, 5.4D-01, -6.8D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.229240 3 C s 130 -5.622410 5 C s
155 -5.452767 6 C s 10 5.101660 1 C s
68 3.470604 3 C s 126 3.346657 5 C s
225 -3.261646 8 C s 41 2.952427 2 C py
40 2.471526 2 C px 45 2.207384 2 C py
Vector 261 Occ=0.000000D+00 E= 3.530790D+00
MO Center= -1.5D-02, 4.1D-01, -4.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.424735 5 C s 155 -5.888814 6 C s
221 -5.798830 8 C s 68 4.439054 3 C s
128 3.380594 5 C py 97 -3.277365 4 C s
156 -2.584316 6 C px 98 2.392388 4 C px
10 2.260344 1 C s 300 2.209379 11 H s
Vector 262 Occ=0.000000D+00 E= 3.544667D+00
MO Center= -7.5D-01, 8.7D-01, 1.4D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.394700 3 C s 221 2.104297 8 C s
279 -1.875727 10 O s 130 -1.753861 5 C s
69 -1.370174 3 C px 126 -1.331678 5 C s
10 1.301394 1 C s 40 1.225007 2 C px
54 -1.229968 2 C dxy 225 -1.191488 8 C s
Vector 263 Occ=0.000000D+00 E= 3.559396D+00
MO Center= -6.1D-01, 5.0D-01, 1.8D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.772795 2 C s 69 2.383364 3 C px
221 -2.006229 8 C s 97 1.689625 4 C s
250 -1.601790 9 O s 10 -1.536570 1 C s
279 1.497368 10 O s 222 1.344676 8 C px
223 -1.226062 8 C py 72 1.186504 3 C s
Vector 264 Occ=0.000000D+00 E= 3.563705D+00
MO Center= 1.9D-02, 5.9D-01, 8.1D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.914745 3 C s 97 -3.759830 4 C s
10 3.484314 1 C s 69 -3.062856 3 C px
68 2.921436 3 C s 39 -2.788521 2 C s
279 -2.511699 10 O s 250 2.496815 9 O s
130 -2.223414 5 C s 40 2.005137 2 C px
Vector 265 Occ=0.000000D+00 E= 3.580430D+00
MO Center= -4.7D-01, 3.8D-01, -3.6D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.555163 4 C s 68 -4.497683 3 C s
39 3.172862 2 C s 330 2.778933 14 H s
69 2.723604 3 C px 99 2.723653 4 C py
126 -2.438791 5 C s 320 1.938537 13 H s
169 -1.903433 6 C dxx 159 1.817047 6 C s
Vector 266 Occ=0.000000D+00 E= 3.609550D+00
MO Center= -2.8D-01, 1.8D-01, 9.4D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.517872 2 C s 69 3.684007 3 C px
68 -3.277547 3 C s 10 -2.946753 1 C s
97 2.934750 4 C s 221 -2.225654 8 C s
126 -2.207803 5 C s 99 1.807789 4 C py
41 -1.732019 2 C py 159 1.641065 6 C s
Vector 267 Occ=0.000000D+00 E= 3.614143D+00
MO Center= 1.7D-01, 8.1D-01, -2.9D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.573632 2 C s 10 -9.106699 1 C s
126 -8.981592 5 C s 68 -8.917647 3 C s
97 7.881668 4 C s 155 7.563289 6 C s
69 7.425005 3 C px 41 -4.881812 2 C py
300 -4.627373 11 H s 221 -4.092233 8 C s
Vector 268 Occ=0.000000D+00 E= 3.652210D+00
MO Center= 9.7D-01, 6.7D-01, -3.5D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.654573 3 C s 225 -4.107652 8 C s
159 3.129352 6 C s 10 -3.078469 1 C s
69 2.988185 3 C px 155 2.948267 6 C s
222 2.922345 8 C px 130 -2.583906 5 C s
82 2.557415 3 C dxx 310 2.402754 12 H s
Vector 269 Occ=0.000000D+00 E= 3.684409D+00
MO Center= -2.8D-01, 5.8D-01, 5.7D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.458882 6 C s 221 -3.889751 8 C s
126 -3.593693 5 C s 69 2.928130 3 C px
10 -2.852194 1 C s 53 -2.047669 2 C dxx
12 1.949920 1 C py 225 1.958991 8 C s
111 -1.861319 4 C dxx 128 -1.799318 5 C py
Vector 270 Occ=0.000000D+00 E= 3.695704D+00
MO Center= -1.1D-01, 3.9D-01, -2.9D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -3.714166 6 C s 10 3.480568 1 C s
39 -3.484895 2 C s 69 -2.830475 3 C px
126 2.697143 5 C s 84 2.100847 3 C dxz
320 -2.052793 13 H s 93 1.961880 4 C s
111 1.733841 4 C dxx 98 1.591710 4 C px
Vector 271 Occ=0.000000D+00 E= 3.727749D+00
MO Center= -1.1D-01, 7.7D-01, 3.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 3.710707 8 C s 159 -3.076375 6 C s
69 2.398718 3 C px 130 -2.405424 5 C s
43 2.295870 2 C s 15 -2.208162 1 C px
44 -1.742254 2 C px 11 1.729366 1 C px
16 -1.657902 1 C py 161 -1.612341 6 C py
Vector 272 Occ=0.000000D+00 E= 3.735692D+00
MO Center= -6.9D-01, 7.3D-01, -1.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -7.816745 3 C s 155 7.702482 6 C s
39 7.644774 2 C s 97 7.075174 4 C s
126 -6.873593 5 C s 10 -5.949159 1 C s
41 -4.864721 2 C py 14 -4.537780 1 C s
69 4.407311 3 C px 156 3.633004 6 C px
Vector 273 Occ=0.000000D+00 E= 3.751738D+00
MO Center= 2.9D-01, 5.7D-01, -6.8D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.618914 3 C py 14 3.032618 1 C s
279 3.005325 10 O s 250 -2.858285 9 O s
39 -2.811498 2 C s 300 -2.766486 11 H s
310 2.721133 12 H s 97 2.555872 4 C s
130 -2.530755 5 C s 56 -2.488685 2 C dyy
Vector 274 Occ=0.000000D+00 E= 3.777967D+00
MO Center= 5.1D-01, 4.8D-01, -3.0D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.869717 1 C s 72 -3.956388 3 C s
44 2.885688 2 C px 221 -2.420259 8 C s
68 2.278296 3 C s 225 -2.090296 8 C s
56 -2.027709 2 C dyy 159 1.923339 6 C s
127 -1.870336 5 C px 126 -1.737820 5 C s
Vector 275 Occ=0.000000D+00 E= 3.809979D+00
MO Center= 1.8D+00, 1.9D+00, 6.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.733653 6 C s 39 3.585818 2 C s
69 3.347248 3 C px 126 -3.207140 5 C s
10 -2.999092 1 C s 97 2.847392 4 C s
41 -2.498883 2 C py 221 -2.027481 8 C s
68 -1.957742 3 C s 98 -1.845357 4 C px
Vector 276 Occ=0.000000D+00 E= 3.873314D+00
MO Center= 5.7D-01, 6.3D-01, -1.5D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.130339 4 C s 126 -11.718517 5 C s
155 9.442304 6 C s 68 -8.943209 3 C s
10 -8.352750 1 C s 25 6.819759 1 C dxy
39 6.748186 2 C s 54 4.987004 2 C dxy
156 4.593821 6 C px 300 4.364611 11 H s
Vector 277 Occ=0.000000D+00 E= 3.931103D+00
MO Center= -8.6D-01, 1.0D+00, -1.9D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.753857 3 C s 126 10.655568 5 C s
97 -9.452980 4 C s 39 -8.800884 2 C s
155 -8.021158 6 C s 10 6.685927 1 C s
25 -6.274374 1 C dxy 54 -4.652272 2 C dxy
156 -3.509755 6 C px 112 3.395197 4 C dxy
Vector 278 Occ=0.000000D+00 E= 3.938509D+00
MO Center= -6.9D-01, 1.0D+00, -9.4D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -8.564739 3 C s 39 8.053380 2 C s
126 -7.623717 5 C s 155 5.956085 6 C s
97 5.770067 4 C s 10 -5.131887 1 C s
25 4.507315 1 C dxy 112 -3.290611 4 C dxy
41 -3.170200 2 C py 141 -2.883610 5 C dxy
Vector 279 Occ=0.000000D+00 E= 3.951558D+00
MO Center= -2.9D-01, 6.9D-01, 3.5D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.512778 4 C s 126 -5.157755 5 C s
54 3.742847 2 C dxy 68 -3.577496 3 C s
83 -3.503485 3 C dxy 10 -3.211393 1 C s
70 3.225309 3 C py 155 3.001967 6 C s
99 2.816466 4 C py 40 -2.735099 2 C px
Vector 280 Occ=0.000000D+00 E= 3.979810D+00
MO Center= -1.2D+00, 6.6D-01, 2.5D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 1.189049 8 C s 83 -0.974371 3 C dxy
14 -0.952793 1 C s 225 0.913847 8 C s
56 -0.765993 2 C dyy 159 -0.762636 6 C s
171 0.762982 6 C dxz 335 -0.764866 14 H pz
338 0.712322 14 H pz 165 -0.699183 6 C dxz
Vector 281 Occ=0.000000D+00 E= 3.987085D+00
MO Center= 5.2D-01, -1.8D-01, -4.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.023805 2 C s 10 -1.779954 1 C s
126 -1.647300 5 C s 130 -1.538546 5 C s
97 1.362609 4 C s 68 -1.252723 3 C s
40 -1.018155 2 C px 83 -0.996921 3 C dxy
72 0.990487 3 C s 155 0.986113 6 C s
Vector 282 Occ=0.000000D+00 E= 3.998803D+00
MO Center= -9.6D-01, 1.6D+00, -1.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.767362 3 C dxy 221 -0.736242 8 C s
305 0.721080 11 H pz 308 -0.701042 11 H pz
56 0.669731 2 C dyy 315 -0.663103 12 H pz
155 0.648861 6 C s 318 0.639016 12 H pz
28 0.632576 1 C dyz 57 -0.593336 2 C dyz
Vector 283 Occ=0.000000D+00 E= 4.039542D+00
MO Center= -1.6D-01, 7.0D-01, 4.7D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.498461 3 C s 39 -4.486575 2 C s
97 -3.654234 4 C s 72 -3.518932 3 C s
54 3.017488 2 C dxy 155 2.967856 6 C s
225 2.883098 8 C s 151 -2.267488 6 C s
159 -2.147280 6 C s 310 -2.153688 12 H s
Vector 284 Occ=0.000000D+00 E= 4.073288D+00
MO Center= 4.1D-02, 1.0D+00, 1.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.027626 4 C s 82 3.543835 3 C dxx
320 3.553939 13 H s 14 -3.455490 1 C s
112 3.470262 4 C dxy 114 -3.070148 4 C dyy
93 -2.949723 4 C s 155 -2.914740 6 C s
83 2.702005 3 C dxy 68 -2.683125 3 C s
Vector 285 Occ=0.000000D+00 E= 4.084320D+00
MO Center= -6.6D-01, 9.2D-01, 2.9D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.453816 1 C s 155 -11.454648 6 C s
97 -11.111000 4 C s 126 10.208512 5 C s
68 9.064454 3 C s 39 -5.506111 2 C s
300 5.169058 11 H s 6 -4.755226 1 C s
27 -4.086504 1 C dyy 156 -3.884479 6 C px
Vector 286 Occ=0.000000D+00 E= 4.097769D+00
MO Center= -8.8D-02, 3.7D-01, 1.8D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.741155 2 C s 68 -6.369802 3 C s
155 5.894722 6 C s 10 -5.261533 1 C s
169 -5.202213 6 C dxx 330 4.729802 14 H s
56 -3.807102 2 C dyy 151 -3.719556 6 C s
310 3.383673 12 H s 300 -3.116465 11 H s
Vector 287 Occ=0.000000D+00 E= 4.115208D+00
MO Center= -2.9D-01, 9.5D-01, 1.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.707811 2 C s 10 -6.646703 1 C s
310 4.425916 12 H s 35 -3.728220 2 C s
330 -3.558189 14 H s 56 -3.389079 2 C dyy
72 -2.984195 3 C s 169 2.996664 6 C dxx
41 -2.699855 2 C py 155 2.702317 6 C s
Vector 288 Occ=0.000000D+00 E= 4.148045D+00
MO Center= -5.4D-01, 8.2D-01, 9.1D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.109126 5 C s 155 -4.434729 6 C s
93 3.936833 4 C s 320 -3.627087 13 H s
35 3.443829 2 C s 111 3.449628 4 C dxx
122 -3.381586 5 C s 114 3.283670 4 C dyy
82 -3.116186 3 C dxx 56 3.092528 2 C dyy
Vector 289 Occ=0.000000D+00 E= 4.171740D+00
MO Center= 5.2D-01, 6.2D-01, 1.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.446366 1 C s 39 -5.309004 2 C s
72 3.991737 3 C s 82 4.007116 3 C dxx
70 3.754393 3 C py 98 3.546570 4 C px
126 3.283531 5 C s 155 -2.692503 6 C s
112 2.659027 4 C dxy 320 2.400975 13 H s
Vector 290 Occ=0.000000D+00 E= 4.192735D+00
MO Center= 3.0D-01, 9.6D-01, 2.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 3.659013 6 C dxx 330 -3.491903 14 H s
72 -3.141943 3 C s 39 -3.002338 2 C s
155 2.423321 6 C s 141 -2.314182 5 C dxy
14 2.226604 1 C s 143 -2.232028 5 C dyy
70 2.049220 3 C py 114 1.963758 4 C dyy
Vector 291 Occ=0.000000D+00 E= 4.219728D+00
MO Center= 1.3D+00, 1.5D+00, 4.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.516603 3 C s 130 -4.796119 5 C s
126 3.014278 5 C s 6 -2.760026 1 C s
310 -2.690159 12 H s 93 2.582103 4 C s
320 -2.493971 13 H s 10 2.451387 1 C s
114 2.460816 4 C dyy 27 -2.259236 1 C dyy
Vector 292 Occ=0.000000D+00 E= 4.279175D+00
MO Center= -1.9D+00, 6.9D-01, 5.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 5.164416 6 C py 12 3.734866 1 C py
126 3.534510 5 C s 10 -3.391829 1 C s
127 -3.291847 5 C px 128 3.158326 5 C py
11 3.125091 1 C px 6 2.975230 1 C s
24 2.830264 1 C dxx 169 -2.750929 6 C dxx
Vector 293 Occ=0.000000D+00 E= 4.316190D+00
MO Center= -1.9D-01, 1.5D+00, 1.8D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.547258 1 C s 40 4.526373 2 C px
39 -4.454222 2 C s 11 4.185185 1 C px
25 -4.112073 1 C dxy 70 -3.557080 3 C py
225 3.106798 8 C s 130 3.012689 5 C s
54 -2.900599 2 C dxy 159 -2.897651 6 C s
Vector 294 Occ=0.000000D+00 E= 4.350809D+00
MO Center= -2.6D-01, 1.1D+00, 4.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.220408 2 C s 25 5.396140 1 C dxy
310 -5.181040 12 H s 54 5.032970 2 C dxy
130 -4.977911 5 C s 68 -4.805320 3 C s
300 4.492312 11 H s 10 -4.355099 1 C s
14 4.102246 1 C s 70 -3.882407 3 C py
Vector 295 Occ=0.000000D+00 E= 4.395211D+00
MO Center= -2.0D-01, -5.2D-02, -2.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 7.030708 3 C py 40 -5.638771 2 C px
127 5.298811 5 C px 98 5.235835 4 C px
157 -4.659853 6 C py 99 4.131304 4 C py
11 -3.828371 1 C px 68 -3.240584 3 C s
126 2.953705 5 C s 72 -2.742165 3 C s
Vector 296 Occ=0.000000D+00 E= 4.479087D+00
MO Center= -2.6D-01, 1.8D-01, -9.4D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.622065 1 C s 85 4.594866 3 C dyy
172 -4.279599 6 C dyy 112 -4.120665 4 C dxy
35 -3.939496 2 C s 53 -3.947635 2 C dxx
141 -3.880656 5 C dxy 64 3.855704 3 C s
24 3.662776 1 C dxx 300 -3.594794 11 H s
Vector 297 Occ=0.000000D+00 E= 4.535264D+00
MO Center= -5.3D-02, 4.3D-01, -1.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.165575 3 C s 97 -7.250177 4 C s
39 -6.916298 2 C s 112 6.176773 4 C dxy
330 -5.865738 14 H s 169 4.854483 6 C dxx
72 -4.806949 3 C s 85 -4.526718 3 C dyy
300 4.402545 11 H s 320 3.898730 13 H s
Vector 298 Occ=0.000000D+00 E= 4.601771D+00
MO Center= -1.8D+00, -1.9D+00, 6.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 11.715840 7 Cl s 196 -8.464691 7 Cl s
155 6.644272 6 C s 179 6.329892 7 Cl s
97 5.885323 4 C s 126 -5.889338 5 C s
68 -4.641755 3 C s 206 -4.491411 7 Cl dxx
209 -4.468898 7 Cl dyy 211 -4.411680 7 Cl dzz
Vector 299 Occ=0.000000D+00 E= 4.675925D+00
MO Center= -9.4D-01, 1.2D+00, -4.2D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.994216 2 C s 320 2.602154 13 H s
72 -2.084932 3 C s 155 2.085431 6 C s
10 1.961526 1 C s 300 -1.970801 11 H s
97 -1.853548 4 C s 112 1.762275 4 C dxy
68 -1.688840 3 C s 126 -1.650488 5 C s
Vector 300 Occ=0.000000D+00 E= 4.808835D+00
MO Center= -5.4D-01, 3.6D-01, -5.3D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.974489 7 Cl s 72 2.909756 3 C s
68 2.845961 3 C s 155 -2.711402 6 C s
310 -2.704654 12 H s 330 2.435678 14 H s
112 2.108131 4 C dxy 130 -2.032491 5 C s
169 -2.005391 6 C dxx 56 1.991730 2 C dyy
Vector 301 Occ=0.000000D+00 E= 4.929808D+00
MO Center= -4.7D-01, 6.1D-01, -1.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.418396 4 C dxy 225 -2.290211 8 C s
97 -2.278411 4 C s 320 2.136157 13 H s
25 -2.027809 1 C dxy 155 -1.919005 6 C s
180 1.846675 7 Cl s 73 1.836223 3 C px
10 1.659212 1 C s 141 1.656300 5 C dxy
Vector 302 Occ=0.000000D+00 E= 5.014702D+00
MO Center= 2.7D+00, 1.7D+00, 3.9D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.352098 3 C s 14 -5.371626 1 C s
44 -3.503306 2 C px 130 -2.930440 5 C s
15 -1.934244 1 C px 102 -1.893521 4 C px
103 -1.843784 4 C py 131 -1.731110 5 C px
159 -1.474257 6 C s 278 -1.324366 10 O pz
Vector 303 Occ=0.000000D+00 E= 5.061426D+00
MO Center= 1.6D+00, -2.1D-01, -3.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.527039 5 C s 72 -3.074989 3 C s
102 2.267832 4 C px 10 -1.565994 1 C s
39 1.549354 2 C s 249 -1.110989 9 O pz
155 1.098495 6 C s 123 -0.972791 5 C px
151 -0.963864 6 C s 73 -0.954970 3 C px
Vector 304 Occ=0.000000D+00 E= 5.082740D+00
MO Center= -2.7D-01, 4.0D-01, -1.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.878617 3 C s 130 -3.365579 5 C s
225 -2.175065 8 C s 14 -2.135469 1 C s
160 1.960650 6 C px 221 -1.920499 8 C s
151 -1.623322 6 C s 152 -1.533515 6 C px
131 -1.481199 5 C px 45 1.383980 2 C py
Vector 305 Occ=0.000000D+00 E= 5.091968D+00
MO Center= 5.9D-01, 2.2D-01, -8.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.227213 3 C dxy 35 1.619904 2 C s
66 -1.573892 3 C py 95 -1.541999 4 C py
132 -1.488676 5 C py 130 -1.442430 5 C s
103 1.423541 4 C py 37 -1.403001 2 C py
70 -1.374809 3 C py 45 1.296956 2 C py
Vector 306 Occ=0.000000D+00 E= 5.169346D+00
MO Center= -1.3D+00, 1.5D+00, -8.6D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 4.570082 1 C dxy 169 3.860025 6 C dxx
54 3.838803 2 C dxy 300 3.625433 11 H s
27 -3.382760 1 C dyy 330 -2.983210 14 H s
6 -2.939013 1 C s 97 2.902389 4 C s
56 2.870510 2 C dyy 310 -2.824820 12 H s
Vector 307 Occ=0.000000D+00 E= 5.267221D+00
MO Center= 6.2D-01, 1.8D-01, -2.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.644234 5 C s 123 2.060695 5 C px
153 -2.043902 6 C py 170 -2.047349 6 C dxy
94 1.936492 4 C px 72 -1.877596 3 C s
66 1.723640 3 C py 36 -1.591330 2 C px
54 1.595994 2 C dxy 7 -1.534937 1 C px
Vector 308 Occ=0.000000D+00 E= 5.297197D+00
MO Center= 1.3D+00, 2.6D-01, -2.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 4.129979 3 C dxy 56 2.208942 2 C dyy
66 -2.170095 3 C py 36 1.941580 2 C px
130 1.692835 5 C s 222 1.637320 8 C px
7 1.626574 1 C px 170 1.620846 6 C dxy
236 1.611330 8 C dxy 69 1.569050 3 C px
Vector 309 Occ=0.000000D+00 E= 5.601004D+00
MO Center= 2.6D+00, 1.5D+00, 3.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 1.784754 10 O px 72 1.758579 3 C s
221 -1.725577 8 C s 130 -1.602349 5 C s
250 -1.494724 9 O s 238 1.350746 8 C dyy
217 1.201438 8 C s 85 -1.162575 3 C dyy
272 -1.161989 10 O px 222 1.150078 8 C px
Vector 310 Occ=0.000000D+00 E= 6.018122D+00
MO Center= 2.6D+00, 1.2D+00, 1.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.536010 3 C s 14 -1.835775 1 C s
218 1.637950 8 C px 112 1.481819 4 C dxy
221 -1.483068 8 C s 277 1.340990 10 O py
39 -1.320409 2 C s 82 1.316227 3 C dxx
54 -1.232833 2 C dxy 85 -1.228805 3 C dyy
Vector 311 Occ=0.000000D+00 E= 6.369215D+00
MO Center= 2.7D+00, 4.4D-01, -2.3D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
236 2.404570 8 C dxy 219 2.307032 8 C py
97 2.291501 4 C s 217 -1.678285 8 C s
248 1.615808 9 O py 250 1.376441 9 O s
70 1.341747 3 C py 220 1.289379 8 C pz
237 1.243645 8 C dxz 235 -1.072424 8 C dxx
Vector 312 Occ=0.000000D+00 E= 6.787628D+00
MO Center= 2.9D+00, 1.5D-01, -4.0D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.407382 3 C py 260 -1.323995 9 O dxz
39 -1.146630 2 C s 98 0.834012 4 C px
130 0.737742 5 C s 262 -0.714387 9 O dyz
266 0.685085 9 O dxz 14 -0.672362 1 C s
225 0.576002 8 C s 127 0.566500 5 C px
Vector 313 Occ=0.000000D+00 E= 6.857722D+00
MO Center= 2.8D+00, 1.4D+00, 2.5D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
289 1.479652 10 O dxz 70 -1.247372 3 C py
97 -0.960211 4 C s 130 -0.940467 5 C s
39 0.930446 2 C s 288 -0.928326 10 O dxy
40 0.902242 2 C px 295 -0.849964 10 O dxz
294 0.611204 10 O dxy 83 -0.574464 3 C dxy
Vector 314 Occ=0.000000D+00 E= 6.877819D+00
MO Center= 2.9D+00, -1.7D-01, -5.6D-01, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.818016 3 C s 259 -1.141744 9 O dxy
236 -1.132090 8 C dxy 14 -1.080817 1 C s
127 -0.972466 5 C px 223 -0.938385 8 C py
279 0.890416 10 O s 250 -0.880798 9 O s
126 -0.861437 5 C s 98 -0.854228 4 C px
Vector 315 Occ=0.000000D+00 E= 6.973931D+00
MO Center= 2.8D+00, 1.3D+00, 2.0D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.875140 4 C s 291 -0.859927 10 O dyz
72 0.851332 3 C s 70 0.810395 3 C py
290 0.795094 10 O dyy 225 -0.776907 8 C s
292 -0.722909 10 O dzz 159 0.692545 6 C s
297 0.608559 10 O dyz 54 0.601365 2 C dxy
Vector 316 Occ=0.000000D+00 E= 7.088915D+00
MO Center= 2.9D+00, 8.0D-02, -4.3D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 0.941965 9 O dxz 69 -0.837494 3 C px
85 0.833369 3 C dyy 262 -0.777145 9 O dyz
72 -0.761893 3 C s 266 -0.743947 9 O dxz
112 -0.661725 4 C dxy 261 0.645694 9 O dyy
289 -0.643738 10 O dxz 268 0.635335 9 O dyz
Vector 317 Occ=0.000000D+00 E= 7.170511D+00
MO Center= 2.8D+00, 1.1D+00, 8.3D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 2.810695 10 O s 236 2.094423 8 C dxy
83 1.605025 3 C dxy 223 -1.496891 8 C py
280 -1.329319 10 O px 217 -1.033411 8 C s
340 -0.962957 15 H s 254 -0.912128 9 O s
237 0.886716 8 C dxz 298 -0.862737 10 O dzz
Vector 318 Occ=0.000000D+00 E= 7.228210D+00
MO Center= 2.8D+00, 6.2D-01, -1.5D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.390322 9 O s 279 -2.954081 10 O s
223 1.888647 8 C py 236 1.588493 8 C dxy
83 1.243013 3 C dxy 252 1.237111 9 O py
291 1.128018 10 O dyz 224 1.087406 8 C pz
221 1.076937 8 C s 262 -1.008881 9 O dyz
Vector 319 Occ=0.000000D+00 E= 7.304391D+00
MO Center= 2.9D+00, 5.5D-01, -1.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 3.544287 10 O s 250 2.621398 9 O s
72 -2.412591 3 C s 238 -2.052219 8 C dyy
340 -1.886170 15 H s 280 -1.762200 10 O px
69 1.641872 3 C px 14 1.619480 1 C s
239 -1.510441 8 C dyz 283 -1.503503 10 O s
Vector 320 Occ=0.000000D+00 E= 7.392565D+00
MO Center= 2.9D+00, 1.0D+00, 5.1D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.611696 9 O s 68 -3.127179 3 C s
235 -2.768062 8 C dxx 225 2.716174 8 C s
279 2.707873 10 O s 39 2.632234 2 C s
217 -2.392651 8 C s 97 1.936095 4 C s
159 -1.901339 6 C s 238 -1.906822 8 C dyy
Vector 321 Occ=0.000000D+00 E= 7.485006D+00
MO Center= 2.9D+00, 1.4D+00, 2.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 -1.826330 15 H s 279 1.673181 10 O s
294 -1.561833 10 O dxy 225 -1.488430 8 C s
222 1.422828 8 C px 288 1.428077 10 O dxy
72 1.358458 3 C s 159 1.348378 6 C s
130 -1.301313 5 C s 235 -1.278329 8 C dxx
Vector 322 Occ=0.000000D+00 E= 8.529307D+00
MO Center= -8.1D-01, 3.1D-01, 3.9D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.374590 5 C s 151 3.147588 6 C s
93 3.015633 4 C s 35 2.823888 2 C s
6 2.729164 1 C s 155 2.559921 6 C s
97 2.390716 4 C s 64 2.365703 3 C s
126 2.269551 5 C s 196 -2.161582 7 Cl s
Vector 323 Occ=0.000000D+00 E= 8.662315D+00
MO Center= -6.6D-01, 5.7D-01, -1.6D-05, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -4.068061 5 C s 35 4.019408 2 C s
126 -3.260351 5 C s 6 3.085658 1 C s
39 2.948555 2 C s 10 2.438009 1 C s
93 -2.253635 4 C s 97 -1.937452 4 C s
52 -1.822864 2 C dzz 139 1.821574 5 C dzz
Vector 324 Occ=0.000000D+00 E= 8.679805D+00
MO Center= -4.9D-01, 4.5D-01, -7.7D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.226839 3 C s 151 -3.532622 6 C s
68 3.373208 3 C s 93 3.168786 4 C s
155 -3.130675 6 C s 6 -2.764592 1 C s
10 -1.961654 1 C s 72 -1.927042 3 C s
81 -1.931010 3 C dzz 76 -1.907705 3 C dxx
Vector 325 Occ=0.000000D+00 E= 8.836840D+00
MO Center= 2.1D+00, 5.7D-01, -1.3D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 8.008395 8 C s 217 5.705396 8 C s
72 -5.073072 3 C s 232 -3.073754 8 C dyy
234 -3.054677 8 C dzz 229 -3.035422 8 C dxx
238 -2.975741 8 C dyy 240 -2.772543 8 C dzz
235 -2.742814 8 C dxx 130 2.715575 5 C s
Vector 326 Occ=0.000000D+00 E= 8.909776D+00
MO Center= -6.9D-01, 4.1D-01, 3.8D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.175401 5 C s 72 -6.035840 3 C s
39 -5.723113 2 C s 126 -5.200834 5 C s
225 4.843191 8 C s 155 3.916290 6 C s
122 -3.273129 5 C s 35 -3.059281 2 C s
68 2.965524 3 C s 159 -2.957347 6 C s
Vector 327 Occ=0.000000D+00 E= 8.919512D+00
MO Center= -7.4D-01, 5.4D-01, -5.2D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.541875 3 C s 14 -6.562166 1 C s
10 5.578073 1 C s 155 -5.110253 6 C s
97 5.029841 4 C s 68 -4.384444 3 C s
6 3.019049 1 C s 93 2.758805 4 C s
151 -2.727697 6 C s 64 -2.498651 3 C s
Vector 328 Occ=0.000000D+00 E= 9.026262D+00
MO Center= -4.1D-01, 5.7D-01, -1.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.238087 3 C s 39 -6.747111 2 C s
97 -6.529520 4 C s 10 6.358114 1 C s
126 5.937170 5 C s 155 -5.637175 6 C s
35 -2.519421 2 C s 64 2.396627 3 C s
6 2.356280 1 C s 93 -2.347329 4 C s
Vector 329 Occ=0.000000D+00 E= 1.434540D+01
MO Center= -2.0D+00, -2.3D+00, 8.1D-02, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 5.532312 7 Cl s 179 4.867663 7 Cl s
196 -3.781384 7 Cl s 177 -3.142981 7 Cl s
200 -2.657563 7 Cl dxx 203 -2.658737 7 Cl dyy
205 -2.659546 7 Cl dzz 206 -2.167907 7 Cl dxx
209 -2.153998 7 Cl dyy 211 -2.159536 7 Cl dzz
Vector 330 Occ=0.000000D+00 E= 1.762319D+01
MO Center= 2.9D+00, 1.1D+00, 9.6D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.499844 10 O s 279 4.631933 10 O s
246 4.400240 9 O s 72 -3.513051 3 C s
250 3.362202 9 O s 225 2.886886 8 C s
287 -2.740988 10 O dxx 290 -2.733234 10 O dyy
292 -2.743748 10 O dzz 296 -2.224611 10 O dyy
Vector 331 Occ=0.000000D+00 E= 1.785290D+01
MO Center= 2.9D+00, 3.6D-01, -2.9D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.263059 9 O s 250 6.151689 9 O s
275 -4.227723 10 O s 279 -4.208019 10 O s
258 -2.751877 9 O dxx 261 -2.749082 9 O dyy
263 -2.751984 9 O dzz 264 -2.327111 9 O dxx
269 -2.335872 9 O dzz 267 -2.298336 9 O dyy
Vector 332 Occ=0.000000D+00 E= 2.586258D+01
MO Center= -2.0D+00, -2.3D+00, 8.1D-02, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 3.443705 7 Cl pz 183 3.412240 7 Cl pz
189 -2.434196 7 Cl pz 192 1.290526 7 Cl pz
195 -0.615106 7 Cl pz 199 0.288975 7 Cl pz
144 0.174611 5 C dyz 72 -0.161045 3 C s
104 -0.155217 4 C pz 162 -0.146585 6 C pz
Vector 333 Occ=0.000000D+00 E= 2.621811D+01
MO Center= -2.0D+00, -2.3D+00, 8.1D-02, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.130307 7 Cl px 181 3.112008 7 Cl px
187 -2.276913 7 Cl px 14 1.903966 1 C s
127 -1.876255 5 C px 97 1.772432 4 C s
185 -1.515104 7 Cl py 182 -1.506263 7 Cl py
155 -1.456148 6 C s 98 -1.357056 4 C px
Vector 334 Occ=0.000000D+00 E= 2.766156D+01
MO Center= -2.0D+00, -2.3D+00, 8.0D-02, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.872427 4 C s 155 4.682517 6 C s
126 -4.094186 5 C s 68 -3.780161 3 C s
10 -3.649792 1 C s 182 -3.260480 7 Cl py
185 -3.236540 7 Cl py 128 -2.770715 5 C py
188 2.653797 7 Cl py 39 2.537013 2 C s
Vector 335 Occ=0.000000D+00 E= 3.451462D+01
MO Center= -7.3D-01, 5.1D-01, -1.8D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.966442 1 C s 97 2.752994 4 C s
126 2.742752 5 C s 6 2.726360 1 C s
35 2.709593 2 C s 151 2.711602 6 C s
93 2.679350 4 C s 196 -2.675583 7 Cl s
122 2.384603 5 C s 155 2.316379 6 C s
Vector 336 Occ=0.000000D+00 E= 3.564658D+01
MO Center= -3.2D-02, 3.5D-01, -3.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 6.928324 8 C s 155 -5.964015 6 C s
151 -4.011137 6 C s 97 3.598575 4 C s
217 3.359913 8 C s 147 3.119298 6 C s
213 -2.945915 8 C s 68 -2.703664 3 C s
169 2.454017 6 C dxx 240 -2.134731 8 C dzz
Vector 337 Occ=0.000000D+00 E= 3.582364D+01
MO Center= 8.4D-02, 6.6D-01, -2.1D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.509652 2 C s 35 4.136031 2 C s
93 -3.939077 4 C s 130 -3.760325 5 C s
97 -3.706691 4 C s 14 3.390412 1 C s
31 -3.252043 2 C s 89 2.874276 4 C s
221 2.583854 8 C s 53 -2.419735 2 C dxx
Vector 338 Occ=0.000000D+00 E= 3.591263D+01
MO Center= -9.5D-01, 1.0D+00, -2.1D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.683802 1 C s 14 -7.594630 1 C s
72 6.407462 3 C s 6 4.337993 1 C s
68 -3.644925 3 C s 2 -3.603065 1 C s
97 3.490369 4 C s 126 -3.427354 5 C s
27 -2.818423 1 C dyy 155 -2.722532 6 C s
Vector 339 Occ=0.000000D+00 E= 3.605511D+01
MO Center= 4.8D-01, 6.8D-01, -4.6D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.337490 3 C s 221 -5.774376 8 C s
130 -4.797441 5 C s 155 -4.391095 6 C s
225 -3.863245 8 C s 217 -3.555143 8 C s
35 3.107713 2 C s 39 3.053479 2 C s
213 2.945530 8 C s 159 2.898479 6 C s
Vector 340 Occ=0.000000D+00 E= 3.613294D+01
MO Center= -1.8D-01, -5.4D-02, -4.3D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.903737 3 C s 130 -6.129067 5 C s
68 -6.079723 3 C s 126 5.890059 5 C s
225 -4.960003 8 C s 64 -4.599260 3 C s
122 4.175923 5 C s 60 3.373399 3 C s
118 -3.130962 5 C s 143 -2.729413 5 C dyy
Vector 341 Occ=0.000000D+00 E= 3.648480D+01
MO Center= -3.7D-01, 3.1D-01, -1.0D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -5.555978 4 C s 68 5.169873 3 C s
126 5.006957 5 C s 39 -3.848479 2 C s
155 -3.829660 6 C s 10 3.556301 1 C s
221 -3.299500 8 C s 93 -3.116900 4 C s
151 -3.041248 6 C s 35 -3.007412 2 C s
Vector 342 Occ=0.000000D+00 E= 6.692738D+01
MO Center= 2.9D+00, 8.4D-01, -3.5D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -4.083389 9 O s 275 -4.067685 10 O s
279 -3.937585 10 O s 72 3.794407 3 C s
246 -3.556387 9 O s 225 -3.279244 8 C s
271 3.228768 10 O s 242 2.876204 9 O s
130 -2.180287 5 C s 283 2.128579 10 O s
Vector 343 Occ=0.000000D+00 E= 6.759508D+01
MO Center= 2.9D+00, 6.1D-01, -1.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 5.777793 9 O s 279 -4.919677 10 O s
246 3.855432 9 O s 275 -3.474915 10 O s
242 -3.268658 9 O s 271 2.917641 10 O s
283 2.176173 10 O s 241 2.031186 9 O s
264 -1.954888 9 O dxx 269 -1.962271 9 O dzz
Vector 344 Occ=0.000000D+00 E= 2.211153D+02
MO Center= -2.0D+00, -2.3D+00, 8.1D-02, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 1.979246 7 Cl s 177 -1.767242 7 Cl s
175 -1.555324 7 Cl s 180 1.238669 7 Cl s
179 1.087537 7 Cl s 196 -0.867174 7 Cl s
178 0.772448 7 Cl s 200 -0.627814 7 Cl dxx
203 -0.627980 7 Cl dyy 205 -0.628216 7 Cl dzz
center of mass
--------------
x = -0.00939700 y = -0.13198651 z = -0.01006232
moments of inertia (a.u.)
------------------
1288.790649425370 -798.514869748732 63.085406400646
-798.514869748732 2122.560630175024 -27.870120206364
63.085406400646 -27.870120206364 3340.109137897333
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 -1.365001 -0.399137 -0.399137 -0.566726
1 0 1 0 1.270784 1.790942 1.790942 -2.311100
1 0 0 1 0.516088 0.316315 0.316315 -0.116543
2 2 0 0 -56.229629 -563.685322 -563.685322 1071.141015
2 1 1 0 -0.850885 -195.073705 -195.073705 389.296525
2 1 0 1 2.630117 15.477154 15.477154 -28.324191
2 0 2 0 -42.874508 -349.604649 -349.604649 656.334790
2 0 1 1 0.804457 -8.455706 -8.455706 17.715870
2 0 0 2 -49.093517 -34.119077 -34.119077 19.144638
Line search:
step= 1.00 grad=-1.1D-04 hess= 2.6D-05 energy= -880.581413 mode=downhill
new step= 2.06 predicted energy= -880.581443
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 C 6.0000 -1.43542899 1.62106927 0.00785251
2 C 6.0000 -0.05038372 1.72682082 -0.00881824
3 C 6.0000 0.73698290 0.57547620 -0.02997076
4 C 6.0000 0.12979284 -0.67977190 -0.02463473
5 C 6.0000 -1.25072304 -0.76718465 0.02436599
6 C 6.0000 -2.04505054 0.37443339 0.03410024
7 Cl 17.0000 -2.01164476 -2.34536542 0.06696345
8 C 6.0000 2.23326844 0.61304358 -0.10460953
9 O 8.0000 2.88873734 -0.27323475 -0.57874402
10 O 8.0000 2.84203003 1.71382802 0.40629502
11 H 1.0000 -2.04465241 2.51262172 -0.00173554
12 H 1.0000 0.39930176 2.71017663 -0.04419971
13 H 1.0000 0.74395519 -1.56536279 -0.06671269
14 H 1.0000 -3.11996386 0.28517194 0.06082323
15 H 1.0000 2.19987009 2.29339292 0.82316290
Atomic Mass
-----------
C 12.000000
Cl 34.968850
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 550.0191806670
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.4961740253 -2.5079407751 -0.1514847278
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
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 : 15
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 348
number of shells: 144
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
Cl 1.00 88 18.0 590
O 0.60 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 754
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 : 8.83699E-07
Largest S eigenvalue : 7.86033E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
8.84D-07 1.88D-06 4.83D-06 7.86D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 2364.3
Time prior to 1st pass: 2364.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250070
Stack Space remaining (MW): 62.26 62256996
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -880.5807135933 -1.43D+03 4.61D-04 3.82D-03 2389.4
d= 0,ls=0.0,diis 2 -880.5814263227 -7.13D-04 6.11D-05 6.30D-05 2414.1
d= 0,ls=0.0,diis 3 -880.5814331380 -6.82D-06 2.89D-05 3.58D-05 2438.8
d= 0,ls=0.0,diis 4 -880.5814362753 -3.14D-06 7.99D-06 1.24D-05 2463.7
d= 0,ls=0.0,diis 5 -880.5814376825 -1.41D-06 3.65D-06 1.06D-06 2490.8
d= 0,ls=0.0,diis 6 -880.5814377795 -9.70D-08 1.25D-06 1.55D-07 2515.3
Total DFT energy = -880.581437779455
One electron energy = -2297.243204597189
Coulomb energy = 951.974586910665
Exchange-Corr. energy = -85.332000759974
Nuclear repulsion energy = 550.019180667043
Numeric. integr. density = 80.000014612242
Total iterative time = 150.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.015710D+02
MO Center= -2.0D+00, -2.3D+00, 6.7D-02, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.653933 7 Cl s 175 0.411634 7 Cl s
Vector 2 Occ=2.000000D+00 E=-1.919227D+01
MO Center= 2.8D+00, 1.7D+00, 4.1D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.552679 10 O s 271 0.463342 10 O s
279 0.034435 10 O s
Vector 3 Occ=2.000000D+00 E=-1.912928D+01
MO Center= 2.9D+00, -2.7D-01, -5.8D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.552660 9 O s 242 0.463371 9 O s
250 0.039011 9 O s
Vector 4 Occ=2.000000D+00 E=-1.032617D+01
MO Center= 2.2D+00, 6.1D-01, -1.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.565293 8 C s 213 0.453030 8 C s
221 0.065356 8 C s 72 -0.038209 3 C s
217 0.031972 8 C s
Vector 5 Occ=2.000000D+00 E=-1.026608D+01
MO Center= -1.3D+00, -7.7D-01, 2.4D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565247 5 C s 118 0.452800 5 C s
126 0.050093 5 C s 130 -0.043029 5 C s
122 0.036309 5 C s 72 0.030620 3 C s
Vector 6 Occ=2.000000D+00 E=-1.022761D+01
MO Center= 7.4D-01, 5.8D-01, -3.0D-02, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564661 3 C s 60 0.452175 3 C s
72 -0.054118 3 C s 68 0.052003 3 C s
64 0.036127 3 C s 225 0.026357 8 C s
14 0.025588 1 C s
Vector 7 Occ=2.000000D+00 E=-1.021996D+01
MO Center= -6.0D-02, 1.7D+00, -8.7D-03, r^2= 4.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.562548 2 C s 31 0.450607 2 C s
1 0.049870 1 C s 39 0.044693 2 C s
2 0.040036 1 C s 35 0.040127 2 C s
130 -0.032082 5 C s
Vector 8 Occ=2.000000D+00 E=-1.021774D+01
MO Center= -2.0D+00, 4.5D-01, 3.2D-02, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.547665 6 C s 147 0.438779 6 C s
1 0.138296 1 C s 2 0.110887 1 C s
155 0.053002 6 C s 72 -0.036911 3 C s
151 0.035365 6 C s
Vector 9 Occ=2.000000D+00 E=-1.021649D+01
MO Center= -1.5D+00, 1.5D+00, 9.3D-03, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.545683 1 C s 2 0.437181 1 C s
146 -0.139386 6 C s 147 -0.111598 6 C s
10 0.051563 1 C s 30 -0.047230 2 C s
31 -0.037770 2 C s 14 -0.037080 1 C s
72 0.035786 3 C s 6 0.035030 1 C s
Vector 10 Occ=2.000000D+00 E=-1.021506D+01
MO Center= 1.3D-01, -6.8D-01, -2.5D-02, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564981 4 C s 89 0.452571 4 C s
97 0.044235 4 C s 93 0.038963 4 C s
14 -0.032532 1 C s
Vector 11 Occ=2.000000D+00 E=-9.485337D+00
MO Center= -2.0D+00, -2.3D+00, 6.7D-02, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.612123 7 Cl s 177 0.500741 7 Cl s
176 -0.327278 7 Cl s 175 -0.121773 7 Cl s
Vector 12 Occ=2.000000D+00 E=-7.249808D+00
MO Center= -2.0D+00, -2.3D+00, 6.7D-02, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 1.110405 7 Cl py 181 0.536238 7 Cl px
185 0.300287 7 Cl py 184 0.145015 7 Cl px
188 0.047559 7 Cl py 183 -0.030928 7 Cl pz
Vector 13 Occ=2.000000D+00 E=-7.240164D+00
MO Center= -2.0D+00, -2.3D+00, 6.7D-02, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.233257 7 Cl pz 186 0.333373 7 Cl pz
189 0.052126 7 Cl pz 181 0.038277 7 Cl px
Vector 14 Occ=2.000000D+00 E=-7.239738D+00
MO Center= -2.0D+00, -2.3D+00, 6.7D-02, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 1.110623 7 Cl px 182 -0.537110 7 Cl py
184 0.300228 7 Cl px 185 -0.145193 7 Cl py
187 0.046852 7 Cl px 183 -0.027562 7 Cl pz
Vector 15 Occ=2.000000D+00 E=-1.123045D+00
MO Center= 2.6D+00, 1.1D+00, 1.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 0.418276 10 O s 279 0.259622 10 O s
246 0.248164 9 O s 217 0.218736 8 C s
271 -0.140464 10 O s 250 0.137562 9 O s
213 -0.096048 8 C s 221 0.094564 8 C s
270 -0.091130 10 O s 242 -0.084264 9 O s
Vector 16 Occ=2.000000D+00 E=-1.042618D+00
MO Center= 2.7D+00, 5.3D-01, -1.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 0.413569 9 O s 275 -0.314504 10 O s
250 0.285502 9 O s 279 -0.196389 10 O s
242 -0.141926 9 O s 219 -0.115720 8 C py
217 0.105296 8 C s 271 0.105285 10 O s
215 -0.097202 8 C py 241 -0.092167 9 O s
Vector 17 Occ=2.000000D+00 E=-9.205418D-01
MO Center= -1.1D+00, -4.5D-01, 1.9D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.322790 7 Cl s 122 0.267352 5 C s
93 0.196058 4 C s 151 0.190329 6 C s
178 -0.183317 7 Cl s 35 0.147030 2 C s
64 0.141256 3 C s 6 0.136820 1 C s
180 0.123340 7 Cl s 126 0.104098 5 C s
Vector 18 Occ=2.000000D+00 E=-8.675349D-01
MO Center= -1.0D+00, -5.4D-01, 2.5D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.478080 7 Cl s 178 -0.269662 7 Cl s
35 -0.206202 2 C s 64 -0.204464 3 C s
180 0.197878 7 Cl s 6 -0.166696 1 C s
177 -0.149413 7 Cl s 196 0.138972 7 Cl s
43 -0.083061 2 C s 122 0.083075 5 C s
Vector 19 Occ=2.000000D+00 E=-7.995253D-01
MO Center= -5.6D-01, 5.3D-01, -4.3D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.264104 6 C s 64 -0.256819 3 C s
6 0.253985 1 C s 93 -0.210249 4 C s
155 0.102921 6 C s 147 -0.098886 6 C s
60 0.095638 3 C s 2 -0.092879 1 C s
68 -0.089897 3 C s 217 -0.090267 8 C s
Vector 20 Occ=2.000000D+00 E=-7.683156D-01
MO Center= -7.6D-01, 7.2D-03, 1.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.341464 7 Cl s 35 0.271689 2 C s
122 -0.230653 5 C s 93 -0.211137 4 C s
178 -0.189998 7 Cl s 180 0.155300 7 Cl s
151 -0.123090 6 C s 6 0.114703 1 C s
196 0.109682 7 Cl s 97 -0.105330 4 C s
Vector 21 Occ=2.000000D+00 E=-6.795813D-01
MO Center= 3.1D-01, 5.9D-01, 3.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.249967 8 C s 151 0.226969 6 C s
93 -0.169878 4 C s 64 0.153392 3 C s
246 -0.127391 9 O s 35 -0.121253 2 C s
250 -0.119651 9 O s 123 -0.109174 5 C px
65 0.106289 3 C px 277 -0.100286 10 O py
Vector 22 Occ=2.000000D+00 E=-6.411817D-01
MO Center= -5.7D-01, 6.3D-01, 1.5D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.244238 1 C s 122 -0.196395 5 C s
35 -0.182877 2 C s 93 0.170737 4 C s
153 0.140158 6 C py 179 0.129609 7 Cl s
66 -0.121931 3 C py 300 0.105698 11 H s
149 0.099466 6 C py 10 0.096442 1 C s
Vector 23 Occ=2.000000D+00 E=-6.330960D-01
MO Center= 1.8D+00, 1.1D+00, 2.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.244223 10 O py 273 0.166745 10 O py
281 0.157572 10 O py 340 0.150441 15 H s
72 -0.143458 3 C s 278 0.142391 10 O pz
217 -0.139200 8 C s 122 -0.130793 5 C s
339 0.126741 15 H s 218 -0.116674 8 C px
Vector 24 Occ=2.000000D+00 E=-5.757699D-01
MO Center= 1.6D-02, 5.2D-01, 9.4D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.160263 3 C px 179 -0.152576 7 Cl s
37 0.145635 2 C py 122 0.137059 5 C s
217 0.131753 8 C s 95 -0.124234 4 C py
310 0.120866 12 H s 64 -0.113951 3 C s
61 0.110664 3 C px 180 -0.110745 7 Cl s
Vector 25 Occ=2.000000D+00 E=-5.272415D-01
MO Center= -4.9D-01, 4.7D-01, 8.8D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.177356 6 C px 330 -0.149944 14 H s
217 0.136484 8 C s 148 0.126444 6 C px
6 0.125573 1 C s 122 0.124306 5 C s
329 -0.123293 14 H s 93 -0.113866 4 C s
151 -0.109584 6 C s 35 -0.101753 2 C s
Vector 26 Occ=2.000000D+00 E=-5.118476D-01
MO Center= -3.3D-01, 4.6D-01, -1.2D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.170592 6 C py 66 0.166488 3 C py
123 0.161799 5 C px 36 0.150855 2 C px
7 -0.144298 1 C px 94 -0.140065 4 C px
149 0.118233 6 C py 62 0.117522 3 C py
119 0.114265 5 C px 32 0.106289 2 C px
Vector 27 Occ=2.000000D+00 E=-4.789283D-01
MO Center= -8.6D-01, 2.4D-01, 1.5D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.204079 7 Cl py 64 0.151949 3 C s
8 0.150663 1 C py 182 -0.142860 7 Cl py
151 -0.122261 6 C s 180 -0.116681 7 Cl s
124 -0.115260 5 C py 300 0.115518 11 H s
299 0.110840 11 H s 188 0.107118 7 Cl py
Vector 28 Occ=2.000000D+00 E=-4.726223D-01
MO Center= 2.3D+00, 5.3D-01, -1.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 -0.219225 8 C pz 14 0.216292 1 C s
248 0.174690 9 O py 250 -0.152237 9 O s
216 -0.148942 8 C pz 278 -0.139649 10 O pz
246 -0.137796 9 O s 277 0.133147 10 O py
252 0.128714 9 O py 72 -0.126871 3 C s
Vector 29 Occ=2.000000D+00 E=-4.623538D-01
MO Center= -5.3D-01, 5.9D-02, -1.3D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.181075 7 Cl py 124 -0.147108 5 C py
95 -0.139275 4 C py 37 -0.130319 2 C py
320 0.124550 13 H s 182 -0.123612 7 Cl py
8 -0.122679 1 C py 300 -0.122423 11 H s
190 0.119373 7 Cl px 180 -0.114123 7 Cl s
Vector 30 Occ=2.000000D+00 E=-4.604848D-01
MO Center= 2.1D+00, 1.9D-01, -2.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 0.212766 9 O s 14 0.208528 1 C s
249 -0.191888 9 O pz 219 0.180601 8 C py
246 0.169421 9 O s 278 -0.150012 10 O pz
253 -0.141796 9 O pz 248 -0.139230 9 O py
245 -0.134159 9 O pz 225 -0.129968 8 C s
Vector 31 Occ=2.000000D+00 E=-4.230636D-01
MO Center= 1.6D-01, 5.3D-01, 8.5D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 0.179800 10 O px 130 0.171708 5 C s
225 0.145111 8 C s 280 0.141851 10 O px
192 -0.137414 7 Cl pz 125 -0.133372 5 C pz
272 0.124863 10 O px 14 -0.119610 1 C s
72 -0.115134 3 C s 279 0.113787 10 O s
Vector 32 Occ=2.000000D+00 E=-4.209966D-01
MO Center= -3.0D-01, 4.4D-01, 8.8D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 -0.176684 10 O px 72 0.171089 3 C s
192 -0.152101 7 Cl pz 125 -0.147309 5 C pz
280 -0.136089 10 O px 152 -0.128066 6 C px
130 -0.125756 5 C s 272 -0.122518 10 O px
279 -0.121942 10 O s 154 -0.103023 6 C pz
Vector 33 Occ=2.000000D+00 E=-3.978047D-01
MO Center= 6.2D-01, 4.3D-01, 3.6D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 0.192233 10 O px 218 -0.158301 8 C px
280 0.151615 10 O px 279 0.144246 10 O s
248 -0.140929 9 O py 94 -0.136939 4 C px
130 0.135645 5 C s 191 -0.135206 7 Cl py
272 0.134314 10 O px 123 0.127981 5 C px
Vector 34 Occ=2.000000D+00 E=-3.932645D-01
MO Center= -5.8D-01, 2.7D-01, -1.6D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.177839 3 C py 95 -0.166364 4 C py
191 -0.148824 7 Cl py 37 -0.147204 2 C py
153 -0.144825 6 C py 8 0.138107 1 C py
190 -0.130218 7 Cl px 62 0.125246 3 C py
124 0.124654 5 C py 300 0.120283 11 H s
Vector 35 Occ=2.000000D+00 E=-3.600568D-01
MO Center= -9.7D-01, -6.2D-01, 5.4D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.404315 7 Cl pz 183 -0.250406 7 Cl pz
195 0.245557 7 Cl pz 189 0.187719 7 Cl pz
72 0.183301 3 C s 38 -0.158942 2 C pz
67 -0.127289 3 C pz 9 -0.122224 1 C pz
42 -0.119284 2 C pz 34 -0.104318 2 C pz
Vector 36 Occ=2.000000D+00 E=-3.416629D-01
MO Center= 2.5D+00, 7.5D-01, -4.9D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.860203 3 C s 14 -0.496928 1 C s
130 -0.345955 5 C s 44 -0.310700 2 C px
278 0.271141 10 O pz 249 -0.255234 9 O pz
282 0.248608 10 O pz 253 -0.214193 9 O pz
102 -0.198671 4 C px 274 0.185415 10 O pz
Vector 37 Occ=2.000000D+00 E=-3.330612D-01
MO Center= -1.9D+00, -2.1D+00, 5.5D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.486546 7 Cl px 193 0.327648 7 Cl px
181 -0.304584 7 Cl px 191 -0.240114 7 Cl py
14 -0.234256 1 C s 187 0.232090 7 Cl px
194 -0.161582 7 Cl py 182 0.150558 7 Cl py
72 0.126944 3 C s 97 -0.123773 4 C s
Vector 38 Occ=2.000000D+00 E=-3.042248D-01
MO Center= 1.4D+00, 2.2D-01, -2.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.259136 9 O px 251 0.234467 9 O px
243 0.179360 9 O px 248 0.172528 9 O py
252 0.150083 9 O py 130 -0.136173 5 C s
72 0.134416 3 C s 9 -0.122284 1 C pz
154 -0.121069 6 C pz 244 0.120140 9 O py
Vector 39 Occ=2.000000D+00 E=-2.899372D-01
MO Center= 7.0D-01, 2.6D-01, -1.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.225296 9 O px 251 0.205302 9 O px
67 -0.172399 3 C pz 154 0.161561 6 C pz
96 -0.156030 4 C pz 243 0.155967 9 O px
9 0.150463 1 C pz 158 0.132805 6 C pz
71 -0.131894 3 C pz 249 0.130827 9 O pz
Vector 40 Occ=2.000000D+00 E=-2.774536D-01
MO Center= -1.0D+00, -3.6D-01, 2.6D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.323665 7 Cl pz 195 0.234959 7 Cl pz
125 -0.200908 5 C pz 38 0.198457 2 C pz
183 -0.197224 7 Cl pz 42 0.176386 2 C pz
129 -0.167413 5 C pz 189 0.151663 7 Cl pz
96 -0.144231 4 C pz 34 0.131276 2 C pz
Vector 41 Occ=0.000000D+00 E=-7.675363D-02
MO Center= 2.2D-01, 4.6D-01, -4.6D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.384251 3 C pz 162 0.298350 6 C pz
158 0.281319 6 C pz 71 0.254398 3 C pz
46 -0.225542 2 C pz 72 0.204011 3 C s
154 0.203653 6 C pz 130 -0.201047 5 C s
224 0.200717 8 C pz 67 0.195159 3 C pz
Vector 42 Occ=0.000000D+00 E=-5.171366D-02
MO Center= -6.0D-01, 4.9D-01, 5.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -0.435446 2 C pz 17 0.422355 1 C pz
133 -0.388069 5 C pz 104 0.336771 4 C pz
13 0.316088 1 C pz 129 -0.316289 5 C pz
42 -0.295962 2 C pz 100 0.296997 4 C pz
341 -0.243679 15 H s 283 0.229657 10 O s
Vector 43 Occ=0.000000D+00 E=-2.649249D-02
MO Center= 7.5D-02, 2.6D+00, 5.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 -1.556984 11 H s 225 1.515807 8 C s
312 -1.351047 12 H s 43 1.219781 2 C s
132 1.222871 5 C py 73 -1.120338 3 C px
15 -1.096160 1 C px 72 -0.903120 3 C s
130 0.867195 5 C s 196 0.836281 7 Cl s
Vector 44 Occ=0.000000D+00 E=-6.271609D-03
MO Center= -1.4D+00, 1.2D+00, 3.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.588316 5 C s 332 -2.061217 14 H s
196 -1.849324 7 Cl s 302 -1.793377 11 H s
72 -1.559343 3 C s 160 -1.426089 6 C px
45 -1.355786 2 C py 312 1.347794 12 H s
16 1.056939 1 C py 342 0.884840 15 H s
Vector 45 Occ=0.000000D+00 E= 1.571416D-04
MO Center= -2.3D+00, -1.6D+00, 3.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 5.816104 7 Cl s 132 4.745985 5 C py
72 -2.820046 3 C s 160 -2.188012 6 C px
131 2.162302 5 C px 225 2.145142 8 C s
332 -2.064100 14 H s 198 1.664646 7 Cl py
16 1.418304 1 C py 73 -1.272629 3 C px
Vector 46 Occ=0.000000D+00 E= 8.632933D-03
MO Center= -5.2D-01, 4.5D-01, 2.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.385616 5 C s 14 -3.552560 1 C s
72 -3.150160 3 C s 322 -2.886889 13 H s
225 2.316308 8 C s 132 2.286872 5 C py
302 2.206654 11 H s 102 2.031237 4 C px
312 1.960801 12 H s 103 -1.752080 4 C py
Vector 47 Occ=0.000000D+00 E= 1.791584D-02
MO Center= 5.5D-01, 3.3D-01, -1.3D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.922547 5 C s 14 -2.520774 1 C s
322 -1.227751 13 H s 103 -1.014982 4 C py
74 0.977506 3 C py 161 0.857892 6 C py
302 0.804751 11 H s 102 0.744615 4 C px
162 0.746904 6 C pz 17 -0.577603 1 C pz
Vector 48 Occ=0.000000D+00 E= 2.392286D-02
MO Center= -4.1D-01, 6.4D-01, -2.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -8.033947 3 C s 14 7.477511 1 C s
103 3.844659 4 C py 332 -3.824535 14 H s
322 3.620983 13 H s 132 -3.406731 5 C py
160 -3.285709 6 C px 312 2.949442 12 H s
15 2.621448 1 C px 196 -2.612332 7 Cl s
Vector 49 Occ=0.000000D+00 E= 3.242495D-02
MO Center= -1.0D+00, 1.4D+00, 3.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 5.146277 11 H s 312 -4.403859 12 H s
332 -3.538494 14 H s 16 -3.429897 1 C py
15 2.965251 1 C px 45 2.549709 2 C py
103 2.438911 4 C py 160 -2.437142 6 C px
322 2.362508 13 H s 132 -2.068644 5 C py
Vector 50 Occ=0.000000D+00 E= 4.196472D-02
MO Center= -3.5D-01, -1.0D-01, -6.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.310192 3 C s 130 -5.163781 5 C s
132 2.688579 5 C py 15 -2.571242 1 C px
14 -2.431859 1 C s 102 -2.247815 4 C px
196 2.222721 7 Cl s 161 -1.987629 6 C py
322 1.531362 13 H s 44 -1.514276 2 C px
Vector 51 Occ=0.000000D+00 E= 4.574842D-02
MO Center= 8.2D-02, 4.6D-01, 5.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 5.054920 7 Cl s 132 3.880158 5 C py
312 -3.879699 12 H s 130 -3.326020 5 C s
45 2.714641 2 C py 131 2.445164 5 C px
159 -2.209117 6 C s 225 2.061362 8 C s
322 1.876856 13 H s 73 -1.644561 3 C px
Vector 52 Occ=0.000000D+00 E= 6.111118D-02
MO Center= -3.9D-01, -1.1D-01, -3.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.578234 3 C s 312 -3.362280 12 H s
16 -2.783915 1 C py 45 2.665136 2 C py
130 -2.653981 5 C s 302 2.561840 11 H s
196 -2.514958 7 Cl s 132 -2.155872 5 C py
43 2.069747 2 C s 342 2.059631 15 H s
Vector 53 Occ=0.000000D+00 E= 7.208398D-02
MO Center= 4.0D-01, 8.5D-01, 1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.010737 3 C s 225 -7.141438 8 C s
132 -5.082616 5 C py 196 -4.598072 7 Cl s
159 4.313062 6 C s 130 -3.674889 5 C s
131 -3.180033 5 C px 226 2.515977 8 C px
302 2.486685 11 H s 74 -2.136998 3 C py
Vector 54 Occ=0.000000D+00 E= 7.368666D-02
MO Center= 1.9D-01, 1.4D-01, 3.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.998229 3 C s 196 -6.272313 7 Cl s
225 -6.055524 8 C s 159 5.162389 6 C s
132 -4.692859 5 C py 14 -4.302002 1 C s
131 -3.666976 5 C px 226 2.724898 8 C px
101 2.582093 4 C s 15 2.420485 1 C px
Vector 55 Occ=0.000000D+00 E= 7.887164D-02
MO Center= -2.0D-01, -1.9D-01, 4.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.870923 3 C s 225 -11.237070 8 C s
159 10.436008 6 C s 43 -8.455163 2 C s
73 6.682635 3 C px 130 -5.746039 5 C s
16 5.490843 1 C py 102 -4.392574 4 C px
14 -4.358401 1 C s 15 4.324682 1 C px
Vector 56 Occ=0.000000D+00 E= 8.459823D-02
MO Center= 1.9D-01, 1.5D+00, 3.7D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 11.744303 8 C s 14 9.904417 1 C s
43 9.445492 2 C s 72 -9.121424 3 C s
159 -7.520900 6 C s 161 -7.237982 6 C py
312 -4.704653 12 H s 15 -4.605399 1 C px
16 -3.795741 1 C py 131 3.659029 5 C px
Vector 57 Occ=0.000000D+00 E= 9.289599D-02
MO Center= 3.9D-01, 1.3D-01, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.765465 5 C s 72 -11.967348 3 C s
225 11.864194 8 C s 159 -7.648965 6 C s
14 -6.886502 1 C s 73 -5.325434 3 C px
102 4.726140 4 C px 312 4.743224 12 H s
44 -4.250367 2 C px 45 -3.723718 2 C py
Vector 58 Occ=0.000000D+00 E= 9.745955D-02
MO Center= 2.4D-01, 7.2D-01, -1.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 11.503850 8 C s 159 -8.584798 6 C s
72 -8.061784 3 C s 226 -5.416286 8 C px
44 -5.238467 2 C px 16 -4.259536 1 C py
302 3.942155 11 H s 131 3.869808 5 C px
161 -3.363243 6 C py 101 -3.119643 4 C s
Vector 59 Occ=0.000000D+00 E= 1.016120D-01
MO Center= -1.8D+00, 2.1D+00, 1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 8.435673 11 H s 16 -7.522778 1 C py
130 -6.712881 5 C s 14 6.066701 1 C s
132 -5.987754 5 C py 225 -5.758609 8 C s
73 5.225813 3 C px 74 -5.122076 3 C py
15 4.993690 1 C px 44 4.156265 2 C px
Vector 60 Occ=0.000000D+00 E= 1.099651D-01
MO Center= -4.2D-01, 1.3D+00, -9.9D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.087331 3 C s 130 -17.410824 5 C s
312 -8.330735 12 H s 225 -7.965596 8 C s
45 7.286393 2 C py 196 7.275927 7 Cl s
160 5.999007 6 C px 132 5.193172 5 C py
102 -4.962431 4 C px 332 4.646025 14 H s
Vector 61 Occ=0.000000D+00 E= 1.118786D-01
MO Center= -9.4D-01, -9.5D-02, -1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.741567 3 C s 130 -15.485935 5 C s
225 -10.321885 8 C s 159 5.909254 6 C s
160 5.820785 6 C px 332 5.318875 14 H s
103 -3.907902 4 C py 226 3.429909 8 C px
196 3.408089 7 Cl s 73 3.127159 3 C px
Vector 62 Occ=0.000000D+00 E= 1.184349D-01
MO Center= -9.3D-01, -5.6D-02, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 3.309360 8 C s 162 -3.041562 6 C pz
14 -2.914052 1 C s 159 -2.431821 6 C s
196 2.358584 7 Cl s 17 2.266378 1 C pz
132 2.214051 5 C py 73 -2.201774 3 C px
312 -1.814227 12 H s 75 1.768837 3 C pz
Vector 63 Occ=0.000000D+00 E= 1.214248D-01
MO Center= -2.5D+00, -3.2D-01, 4.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 29.373093 1 C s 130 -17.120228 5 C s
72 -16.416405 3 C s 131 10.641744 5 C px
160 -10.477694 6 C px 161 -9.759374 6 C py
196 9.373674 7 Cl s 332 -8.818533 14 H s
44 6.977929 2 C px 15 6.574716 1 C px
Vector 64 Occ=0.000000D+00 E= 1.219985D-01
MO Center= 2.0D-01, -2.2D-01, 7.6D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -14.713172 3 C s 14 14.460302 1 C s
44 7.845630 2 C px 225 -7.651037 8 C s
159 6.962873 6 C s 132 -6.917777 5 C py
103 6.465724 4 C py 15 6.055316 1 C px
196 -6.077431 7 Cl s 73 5.533413 3 C px
Vector 65 Occ=0.000000D+00 E= 1.251205D-01
MO Center= -5.4D-01, -2.8D-01, -9.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 7.054028 8 C s 14 -5.025036 1 C s
130 4.354864 5 C s 159 -3.877189 6 C s
160 -3.717197 6 C px 44 -3.504563 2 C px
75 -3.025529 3 C pz 72 -2.837429 3 C s
132 2.665528 5 C py 73 -2.627907 3 C px
Vector 66 Occ=0.000000D+00 E= 1.273173D-01
MO Center= -7.2D-01, -4.8D-01, 2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.478321 1 C s 130 -5.042717 5 C s
72 -4.694527 3 C s 103 -4.635352 4 C py
161 -3.171578 6 C py 322 -2.873214 13 H s
16 -2.576709 1 C py 196 2.531938 7 Cl s
102 2.454249 4 C px 43 2.315978 2 C s
Vector 67 Occ=0.000000D+00 E= 1.322823D-01
MO Center= 4.2D-01, -1.2D+00, -4.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.817868 1 C s 72 -11.848015 3 C s
130 -11.865113 5 C s 103 11.562920 4 C py
322 10.982393 13 H s 132 -8.263966 5 C py
74 -6.554534 3 C py 44 6.380868 2 C px
225 -6.053309 8 C s 73 5.792058 3 C px
Vector 68 Occ=0.000000D+00 E= 1.457711D-01
MO Center= 5.9D-01, 6.7D-01, -2.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.331696 5 C s 312 8.779771 12 H s
16 8.625884 1 C py 43 -7.695896 2 C s
45 -7.545429 2 C py 161 7.083289 6 C py
14 -6.354005 1 C s 302 -6.043107 11 H s
159 4.855140 6 C s 225 -4.843110 8 C s
Vector 69 Occ=0.000000D+00 E= 1.559158D-01
MO Center= 1.3D-01, 4.2D-01, -8.5D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 24.313321 3 C s 130 -23.264705 5 C s
15 -8.541652 1 C px 103 -7.735735 4 C py
196 6.481519 7 Cl s 225 -6.381167 8 C s
102 -4.944028 4 C px 160 4.860337 6 C px
302 -4.849407 11 H s 161 -4.817796 6 C py
Vector 70 Occ=0.000000D+00 E= 1.593408D-01
MO Center= -6.4D-01, 2.9D-01, 1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -14.299200 8 C s 72 13.549048 3 C s
159 11.765981 6 C s 15 9.958685 1 C px
161 9.879478 6 C py 14 -9.725611 1 C s
302 6.494393 11 H s 43 -5.820416 2 C s
312 -5.293606 12 H s 132 -4.803166 5 C py
Vector 71 Occ=0.000000D+00 E= 1.620625D-01
MO Center= -9.4D-02, 9.8D-01, 2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 26.842095 5 C s 16 14.054738 1 C py
14 -11.997654 1 C s 43 -10.621850 2 C s
161 9.493183 6 C py 159 9.187996 6 C s
45 -8.594986 2 C py 102 8.565957 4 C px
72 -7.681314 3 C s 225 -7.338055 8 C s
Vector 72 Occ=0.000000D+00 E= 1.720769D-01
MO Center= -7.5D-01, 9.2D-02, -2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 30.923108 5 C s 14 -27.806932 1 C s
225 15.170574 8 C s 161 12.963404 6 C py
44 -10.069966 2 C px 159 -9.687433 6 C s
131 -8.089721 5 C px 73 -7.541255 3 C px
196 -7.576921 7 Cl s 74 6.471716 3 C py
Vector 73 Occ=0.000000D+00 E= 1.765363D-01
MO Center= -2.0D-01, 8.6D-01, -3.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 24.893297 5 C s 72 -13.288170 3 C s
15 9.854013 1 C px 159 9.412121 6 C s
225 -9.257392 8 C s 161 8.799405 6 C py
102 8.185971 4 C px 16 7.431436 1 C py
43 -7.225598 2 C s 44 7.029195 2 C px
Vector 74 Occ=0.000000D+00 E= 1.812172D-01
MO Center= -4.2D-01, 5.0D-02, 1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 26.678250 5 C s 72 -20.549652 3 C s
133 7.540297 5 C pz 161 7.499390 6 C py
102 7.369325 4 C px 14 -6.448307 1 C s
225 5.628072 8 C s 162 -5.037944 6 C pz
16 4.982067 1 C py 74 4.955751 3 C py
Vector 75 Occ=0.000000D+00 E= 1.923546D-01
MO Center= -2.0D-01, 1.2D+00, 2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 54.430418 3 C s 14 -34.586898 1 C s
130 -21.385563 5 C s 44 -15.526513 2 C px
102 -14.718139 4 C px 132 12.019037 5 C py
103 -11.490113 4 C py 45 9.300366 2 C py
196 8.250230 7 Cl s 15 -6.552496 1 C px
Vector 76 Occ=0.000000D+00 E= 1.988705D-01
MO Center= -5.5D-02, 4.2D-01, -1.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 59.328875 3 C s 14 -36.135722 1 C s
131 -19.285148 5 C px 196 -16.451948 7 Cl s
225 -16.479434 8 C s 44 -11.943483 2 C px
130 -10.656065 5 C s 160 8.864568 6 C px
103 -8.197196 4 C py 159 8.036081 6 C s
Vector 77 Occ=0.000000D+00 E= 2.006871D-01
MO Center= -4.5D-01, 2.2D-01, 3.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 47.171704 1 C s 130 -28.035064 5 C s
132 -25.006275 5 C py 225 -19.208726 8 C s
196 -18.140007 7 Cl s 73 16.934063 3 C px
159 12.683447 6 C s 74 -12.287208 3 C py
161 -9.790372 6 C py 16 -7.875619 1 C py
Vector 78 Occ=0.000000D+00 E= 2.083252D-01
MO Center= 1.1D+00, 7.1D-01, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.759138 1 C s 43 15.480564 2 C s
130 -15.081842 5 C s 161 -12.925097 6 C py
159 -11.330112 6 C s 225 10.492041 8 C s
15 -9.832726 1 C px 16 -9.794207 1 C py
132 -7.300671 5 C py 74 -7.131789 3 C py
Vector 79 Occ=0.000000D+00 E= 2.155818D-01
MO Center= -7.1D-01, 6.8D-01, -3.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.771825 3 C s 130 -32.184363 5 C s
43 25.399123 2 C s 159 -25.427217 6 C s
15 -24.779594 1 C px 73 -21.038601 3 C px
225 15.664966 8 C s 161 -14.618167 6 C py
16 -13.362118 1 C py 45 13.282425 2 C py
Vector 80 Occ=0.000000D+00 E= 2.383986D-01
MO Center= 5.5D-01, 1.3D+00, -1.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 56.841723 8 C s 159 -48.601495 6 C s
72 -47.625345 3 C s 43 28.208209 2 C s
73 -22.898646 3 C px 16 -18.223285 1 C py
44 -17.611011 2 C px 15 -16.409923 1 C px
161 -14.163246 6 C py 226 -13.347537 8 C px
Vector 81 Occ=0.000000D+00 E= 2.439950D-01
MO Center= -8.1D-01, 2.3D-01, 6.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 31.236128 1 C s 43 21.397529 2 C s
196 -20.466284 7 Cl s 72 -20.034136 3 C s
161 -20.111038 6 C py 225 15.163027 8 C s
132 -12.598416 5 C py 159 -12.346905 6 C s
15 -9.790138 1 C px 16 -9.715885 1 C py
Vector 82 Occ=0.000000D+00 E= 2.483064D-01
MO Center= -6.1D-02, 1.0D-01, -6.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 44.590619 5 C s 225 35.536600 8 C s
72 -27.300205 3 C s 159 -25.912205 6 C s
14 -23.143708 1 C s 73 -19.825572 3 C px
196 -17.780681 7 Cl s 43 15.617442 2 C s
44 -13.919489 2 C px 102 12.548601 4 C px
Vector 83 Occ=0.000000D+00 E= 2.547732D-01
MO Center= -1.6D-01, 3.0D-01, 7.7D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 30.020851 8 C s 159 -25.992934 6 C s
43 16.771281 2 C s 15 -16.295934 1 C px
161 -16.036409 6 C py 72 -13.507525 3 C s
130 -12.611163 5 C s 73 -10.919250 3 C px
14 8.354033 1 C s 131 8.225586 5 C px
Vector 84 Occ=0.000000D+00 E= 2.624388D-01
MO Center= 3.8D-01, 2.1D-03, -2.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 29.580872 5 C s 14 -21.286777 1 C s
161 9.013615 6 C py 72 -7.928864 3 C s
225 7.774914 8 C s 102 7.417453 4 C px
74 6.187928 3 C py 160 -6.097813 6 C px
15 5.638224 1 C px 103 -5.414603 4 C py
Vector 85 Occ=0.000000D+00 E= 2.636754D-01
MO Center= -3.9D-01, 8.9D-01, 7.4D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 55.007174 3 C s 130 -27.447682 5 C s
14 -27.275750 1 C s 15 -15.624086 1 C px
45 14.799743 2 C py 103 -14.346451 4 C py
44 -13.736093 2 C px 160 12.778631 6 C px
131 -12.584095 5 C px 16 -11.584605 1 C py
Vector 86 Occ=0.000000D+00 E= 2.723453D-01
MO Center= 1.7D+00, 8.4D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.631801 6 C s 225 -20.443340 8 C s
14 19.924069 1 C s 72 -19.547480 3 C s
44 17.045976 2 C px 73 16.518025 3 C px
43 -16.423892 2 C s 15 16.293546 1 C px
196 9.445571 7 Cl s 130 6.935888 5 C s
Vector 87 Occ=0.000000D+00 E= 2.845371D-01
MO Center= 2.3D+00, 2.8D-02, -7.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.524166 6 C s 225 -15.106855 8 C s
15 12.974248 1 C px 44 10.601461 2 C px
43 -9.957702 2 C s 73 8.776383 3 C px
196 7.287828 7 Cl s 161 7.061665 6 C py
226 5.124284 8 C px 14 5.062993 1 C s
Vector 88 Occ=0.000000D+00 E= 2.936604D-01
MO Center= 4.6D-01, 9.9D-01, 2.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -39.530558 3 C s 14 38.718870 1 C s
44 12.357898 2 C px 16 -11.714690 1 C py
131 11.637681 5 C px 74 -10.328724 3 C py
103 10.372060 4 C py 161 -9.343805 6 C py
160 -8.344131 6 C px 130 -7.649506 5 C s
Vector 89 Occ=0.000000D+00 E= 2.975951D-01
MO Center= 1.5D+00, 1.1D+00, 5.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.053754 3 C s 14 -24.439832 1 C s
44 -14.608338 2 C px 45 14.273481 2 C py
16 -12.657069 1 C py 130 -11.380887 5 C s
225 11.307688 8 C s 159 -9.858788 6 C s
43 7.535907 2 C s 131 -6.684959 5 C px
Vector 90 Occ=0.000000D+00 E= 3.039597D-01
MO Center= 2.2D+00, 6.3D-01, -1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.285742 3 C s 14 -15.994449 1 C s
130 -8.443235 5 C s 131 -8.130512 5 C px
160 8.104785 6 C px 45 7.427961 2 C py
44 -6.016939 2 C px 15 -5.775974 1 C px
225 -5.383778 8 C s 227 5.255673 8 C py
Vector 91 Occ=0.000000D+00 E= 3.102975D-01
MO Center= 1.9D+00, 2.2D-01, -2.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 17.938280 5 C s 72 -12.368841 3 C s
73 -9.771118 3 C px 16 6.625690 1 C py
102 6.085995 4 C px 196 -5.664013 7 Cl s
45 -5.157932 2 C py 225 4.430424 8 C s
159 -4.136940 6 C s 302 -4.129086 11 H s
Vector 92 Occ=0.000000D+00 E= 3.151711D-01
MO Center= 2.0D-01, 2.6D-01, -3.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -20.942463 8 C s 44 19.783910 2 C px
14 17.432275 1 C s 72 -16.595702 3 C s
159 16.651919 6 C s 43 -13.322834 2 C s
103 13.299236 4 C py 73 10.769539 3 C px
196 10.410515 7 Cl s 15 8.469359 1 C px
Vector 93 Occ=0.000000D+00 E= 3.230918D-01
MO Center= 1.2D-01, 2.2D-01, -2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 21.359141 5 C s 225 -18.909543 8 C s
159 16.111467 6 C s 72 -15.688321 3 C s
43 -15.450137 2 C s 44 14.901580 2 C px
102 12.989046 4 C px 16 12.578491 1 C py
160 11.095775 6 C px 161 10.102254 6 C py
Vector 94 Occ=0.000000D+00 E= 3.365822D-01
MO Center= 1.6D+00, 9.9D-01, 4.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.784896 3 C s 130 -24.682289 5 C s
73 14.935357 3 C px 225 -14.707512 8 C s
159 13.593199 6 C s 102 -12.775264 4 C px
283 -10.408998 10 O s 43 -9.775323 2 C s
160 8.987631 6 C px 196 8.404091 7 Cl s
Vector 95 Occ=0.000000D+00 E= 3.437205D-01
MO Center= 4.4D-01, 8.0D-02, 7.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.128670 1 C s 130 -21.470904 5 C s
225 -16.759317 8 C s 159 11.998281 6 C s
15 11.879182 1 C px 73 11.937080 3 C px
102 -11.528685 4 C px 74 -10.388111 3 C py
16 -9.994498 1 C py 103 9.919240 4 C py
Vector 96 Occ=0.000000D+00 E= 3.624062D-01
MO Center= 1.1D+00, -7.4D-03, -1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.794832 6 C s 43 -6.981929 2 C s
72 6.842287 3 C s 73 6.792421 3 C px
283 -6.259999 10 O s 15 6.180394 1 C px
102 -6.142005 4 C px 225 -6.113999 8 C s
254 5.486919 9 O s 161 5.350999 6 C py
Vector 97 Occ=0.000000D+00 E= 3.811854D-01
MO Center= 3.7D-01, -1.4D-01, -6.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.891882 3 C s 130 -17.602338 5 C s
14 -13.502156 1 C s 15 -12.782417 1 C px
44 -9.592954 2 C px 103 -8.306453 4 C py
43 7.472816 2 C s 102 -7.274786 4 C px
159 -6.812222 6 C s 73 -6.323254 3 C px
Vector 98 Occ=0.000000D+00 E= 3.990691D-01
MO Center= -2.7D-01, 7.7D-01, 1.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.003960 1 C s 73 11.282137 3 C px
72 -7.396375 3 C s 159 6.755239 6 C s
132 -6.552934 5 C py 283 -6.417616 10 O s
39 6.065873 2 C s 225 -5.877784 8 C s
15 5.602726 1 C px 44 4.466222 2 C px
Vector 99 Occ=0.000000D+00 E= 4.080816D-01
MO Center= -7.1D-01, -4.6D-01, 6.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.599878 3 C s 130 -13.956502 5 C s
225 -13.658779 8 C s 159 9.079763 6 C s
102 -6.497936 4 C px 73 5.547425 3 C px
39 -4.761197 2 C s 43 -4.139030 2 C s
226 3.492307 8 C px 103 -3.450880 4 C py
Vector 100 Occ=0.000000D+00 E= 4.131369D-01
MO Center= 4.1D-01, -5.5D-02, -1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.042880 3 C s 130 -16.796339 5 C s
102 -7.364628 4 C px 225 -5.178117 8 C s
221 -4.308967 8 C s 103 -4.026517 4 C py
45 3.951122 2 C py 68 3.769316 3 C s
254 3.738147 9 O s 97 3.650550 4 C s
Vector 101 Occ=0.000000D+00 E= 4.159056D-01
MO Center= -1.3D+00, -1.3D+00, -1.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.918293 5 C s 16 5.193776 1 C py
126 -5.139094 5 C s 74 4.924788 3 C py
14 -3.919950 1 C s 254 3.567776 9 O s
72 -3.206283 3 C s 45 -2.930913 2 C py
221 -2.849755 8 C s 132 2.733381 5 C py
Vector 102 Occ=0.000000D+00 E= 4.271336D-01
MO Center= -8.0D-01, 2.7D-02, -8.6D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.208244 1 C s 72 -15.735332 3 C s
225 13.000480 8 C s 43 9.785358 2 C s
159 -9.210430 6 C s 161 -7.903701 6 C py
16 -6.326035 1 C py 160 -5.865207 6 C px
97 5.565960 4 C s 130 -4.882342 5 C s
Vector 103 Occ=0.000000D+00 E= 4.377700D-01
MO Center= -5.0D-01, -6.1D-01, -8.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.108016 3 C s 102 -5.721777 4 C px
103 -5.017059 4 C py 196 -4.684827 7 Cl s
159 4.062209 6 C s 73 3.524588 3 C px
227 -3.187541 8 C py 70 3.087339 3 C py
74 2.990053 3 C py 130 -2.947167 5 C s
Vector 104 Occ=0.000000D+00 E= 4.423670D-01
MO Center= -1.4D+00, -1.2D+00, -6.4D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.566171 3 C s 130 -5.574974 5 C s
14 -3.663076 1 C s 44 -3.186526 2 C px
126 3.164056 5 C s 254 -2.699968 9 O s
103 -2.622801 4 C py 10 2.363783 1 C s
45 2.258934 2 C py 131 -2.080278 5 C px
Vector 105 Occ=0.000000D+00 E= 4.448496D-01
MO Center= -1.4D+00, -1.2D+00, 1.4D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -10.510284 8 C s 159 10.311443 6 C s
43 -8.519557 2 C s 73 8.141492 3 C px
72 7.944245 3 C s 15 4.589296 1 C px
161 4.600590 6 C py 16 4.088979 1 C py
45 -4.013162 2 C py 103 -3.803146 4 C py
Vector 106 Occ=0.000000D+00 E= 4.544348D-01
MO Center= -8.0D-01, 5.8D-01, 6.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.420253 3 C s 73 -12.987328 3 C px
43 11.482097 2 C s 159 -10.845340 6 C s
14 -8.751110 1 C s 15 -7.148674 1 C px
45 6.717822 2 C py 225 6.476785 8 C s
130 -5.879752 5 C s 39 -5.731195 2 C s
Vector 107 Occ=0.000000D+00 E= 4.637828D-01
MO Center= -6.9D-01, -8.5D-01, 1.4D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.939347 5 C s 72 -16.773804 3 C s
97 10.934091 4 C s 196 -10.141557 7 Cl s
132 -8.832212 5 C py 161 8.381051 6 C py
14 -8.329792 1 C s 102 7.561926 4 C px
103 7.451503 4 C py 131 -6.782439 5 C px
Vector 108 Occ=0.000000D+00 E= 4.724292D-01
MO Center= -8.0D-01, 2.6D-01, -1.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.750544 3 C s 130 -15.368062 5 C s
225 -9.472835 8 C s 14 -8.996553 1 C s
159 7.284262 6 C s 102 -6.859816 4 C px
155 -6.186927 6 C s 10 5.542373 1 C s
103 -5.185088 4 C py 43 -5.127934 2 C s
Vector 109 Occ=0.000000D+00 E= 4.829932D-01
MO Center= -1.1D+00, -1.7D-01, 1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 15.321836 5 C s 159 9.175762 6 C s
132 8.178688 5 C py 43 -7.833332 2 C s
15 7.406605 1 C px 196 7.374493 7 Cl s
161 7.111360 6 C py 14 -6.939124 1 C s
72 -6.776687 3 C s 10 6.351020 1 C s
Vector 110 Occ=0.000000D+00 E= 4.881140D-01
MO Center= -4.8D-01, -1.6D-01, 4.1D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.763555 5 C s 102 7.365610 4 C px
14 -6.792673 1 C s 73 -5.815396 3 C px
72 -5.334422 3 C s 97 -4.822982 4 C s
10 4.704218 1 C s 225 4.519001 8 C s
321 -4.178771 13 H s 132 3.993271 5 C py
Vector 111 Occ=0.000000D+00 E= 4.954351D-01
MO Center= 2.0D-01, 6.8D-01, 5.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.053828 3 C s 225 -18.312298 8 C s
221 -15.060129 8 C s 159 14.362800 6 C s
130 -11.937288 5 C s 43 -10.265952 2 C s
73 7.921213 3 C px 39 6.756034 2 C s
16 6.569625 1 C py 102 -5.655562 4 C px
Vector 112 Occ=0.000000D+00 E= 5.034433D-01
MO Center= -8.2D-01, 1.1D+00, 1.3D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 24.876038 3 C s 225 -13.637256 8 C s
130 -13.288395 5 C s 159 7.503226 6 C s
221 -6.042386 8 C s 131 -5.938388 5 C px
132 -4.879960 5 C py 283 4.777129 10 O s
196 -4.106057 7 Cl s 341 -3.804479 15 H s
Vector 113 Occ=0.000000D+00 E= 5.202473D-01
MO Center= -2.5D-01, 2.8D-01, 4.4D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.226634 3 C s 130 -15.834268 5 C s
225 -14.339436 8 C s 196 -7.701643 7 Cl s
159 7.095969 6 C s 131 -6.946150 5 C px
132 -6.603175 5 C py 126 5.988703 5 C s
68 -4.824994 3 C s 226 4.237097 8 C px
Vector 114 Occ=0.000000D+00 E= 5.263057D-01
MO Center= -9.2D-01, -7.7D-01, 9.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.771298 3 C s 130 -19.776272 5 C s
196 -19.765941 7 Cl s 132 -16.266141 5 C py
126 11.778101 5 C s 131 -9.136696 5 C px
43 7.882789 2 C s 225 -7.380884 8 C s
16 -7.275666 1 C py 161 -5.946108 6 C py
Vector 115 Occ=0.000000D+00 E= 5.385748D-01
MO Center= 2.5D-01, 1.1D+00, 9.9D-03, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 11.335124 8 C s 159 -9.046267 6 C s
72 -8.263262 3 C s 44 -6.307101 2 C px
43 5.891412 2 C s 196 -5.839663 7 Cl s
341 5.735815 15 H s 283 -4.629402 10 O s
221 4.371378 8 C s 132 -4.159660 5 C py
Vector 116 Occ=0.000000D+00 E= 5.498123D-01
MO Center= 2.3D-02, 4.1D-01, 2.1D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -8.435099 8 C s 72 7.842193 3 C s
159 6.080061 6 C s 132 -5.454790 5 C py
196 -5.050451 7 Cl s 155 4.808478 6 C s
97 -3.998213 4 C s 221 -3.729951 8 C s
10 -3.497958 1 C s 45 -3.287795 2 C py
Vector 117 Occ=0.000000D+00 E= 5.635158D-01
MO Center= 4.4D-01, 2.8D-01, 6.2D-04, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.768273 3 C s 14 -13.335869 1 C s
68 -12.236191 3 C s 225 -11.204366 8 C s
130 -8.574368 5 C s 159 7.743192 6 C s
39 6.949106 2 C s 43 -6.485999 2 C s
16 4.412174 1 C py 102 -4.343331 4 C px
Vector 118 Occ=0.000000D+00 E= 5.733069D-01
MO Center= -3.1D-02, 3.0D-01, 9.5D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.089836 3 C s 130 -14.063588 5 C s
10 10.808371 1 C s 15 -9.659622 1 C px
159 -8.686952 6 C s 45 8.046970 2 C py
102 -7.978268 4 C px 225 7.929039 8 C s
14 -7.847241 1 C s 43 7.396078 2 C s
Vector 119 Occ=0.000000D+00 E= 5.799628D-01
MO Center= -4.9D-01, 4.4D-01, 1.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -5.702775 8 C s 14 5.345601 1 C s
68 4.143062 3 C s 72 -4.154422 3 C s
132 -3.070140 5 C py 196 -3.013409 7 Cl s
10 -2.784435 1 C s 39 -2.655026 2 C s
254 2.493446 9 O s 155 2.460744 6 C s
Vector 120 Occ=0.000000D+00 E= 5.867757D-01
MO Center= -2.4D-01, 9.4D-01, 1.3D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.723775 5 C s 39 -13.530981 2 C s
10 11.151528 1 C s 196 -10.066227 7 Cl s
68 7.883624 3 C s 72 -7.152032 3 C s
132 -5.242578 5 C py 14 -4.961234 1 C s
102 4.499191 4 C px 161 4.401232 6 C py
Vector 121 Occ=0.000000D+00 E= 5.952715D-01
MO Center= -2.1D-01, 1.3D+00, -2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.968683 1 C s 16 9.083690 1 C py
221 8.815908 8 C s 44 8.682064 2 C px
72 -8.626447 3 C s 196 7.641955 7 Cl s
132 6.039079 5 C py 301 -5.772217 11 H s
302 -4.853251 11 H s 10 4.710734 1 C s
Vector 122 Occ=0.000000D+00 E= 6.017029D-01
MO Center= -3.6D-01, 1.2D+00, -3.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -22.812399 3 C s 14 22.536762 1 C s
225 11.055705 8 C s 161 -10.882142 6 C py
159 -10.108512 6 C s 10 -9.325727 1 C s
43 8.223461 2 C s 130 -7.437270 5 C s
131 6.914725 5 C px 155 6.311423 6 C s
Vector 123 Occ=0.000000D+00 E= 6.103050D-01
MO Center= -8.5D-01, 6.8D-01, 1.9D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 17.708005 5 C s 72 -10.246310 3 C s
16 7.749022 1 C py 14 -6.313106 1 C s
45 -6.117188 2 C py 132 5.352708 5 C py
39 5.292199 2 C s 155 -5.080117 6 C s
43 -5.001314 2 C s 74 4.730337 3 C py
Vector 124 Occ=0.000000D+00 E= 6.194909D-01
MO Center= -8.2D-02, 2.9D-01, 3.5D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.016458 3 C s 225 -11.396462 8 C s
159 10.809759 6 C s 155 -9.317042 6 C s
73 7.478002 3 C px 39 7.113072 2 C s
43 -6.165150 2 C s 102 -6.184151 4 C px
126 6.173825 5 C s 16 5.701327 1 C py
Vector 125 Occ=0.000000D+00 E= 6.289689D-01
MO Center= 4.0D-01, 9.7D-01, -1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 11.226180 1 C px 43 -8.562737 2 C s
159 8.098497 6 C s 72 -7.832077 3 C s
45 -6.904974 2 C py 130 6.532094 5 C s
225 -6.544757 8 C s 161 6.272772 6 C py
73 6.224109 3 C px 160 -4.656033 6 C px
Vector 126 Occ=0.000000D+00 E= 6.360639D-01
MO Center= -5.2D-01, -1.8D-01, 1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 17.370983 7 Cl s 130 15.374665 5 C s
132 14.336877 5 C py 14 -12.223300 1 C s
72 -9.680715 3 C s 43 -9.325520 2 C s
221 8.804730 8 C s 16 8.012773 1 C py
161 7.779577 6 C py 180 -6.914672 7 Cl s
Vector 127 Occ=0.000000D+00 E= 6.405316D-01
MO Center= -9.7D-01, -4.5D-01, 2.1D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 22.729325 5 C s 225 22.433488 8 C s
14 -17.520280 1 C s 159 -16.447933 6 C s
73 -13.797519 3 C px 126 -13.522145 5 C s
196 -11.625983 7 Cl s 43 10.330651 2 C s
72 -10.148770 3 C s 44 -9.669428 2 C px
Vector 128 Occ=0.000000D+00 E= 6.456743D-01
MO Center= -7.9D-01, 4.4D-01, 1.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.043066 3 C s 196 -7.558852 7 Cl s
130 -5.635081 5 C s 225 -5.155955 8 C s
102 -4.499735 4 C px 14 -4.382529 1 C s
132 -4.360749 5 C py 131 -3.848099 5 C px
68 -3.751135 3 C s 159 3.658404 6 C s
Vector 129 Occ=0.000000D+00 E= 6.509225D-01
MO Center= -1.1D+00, 4.6D-01, -1.7D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 40.441299 3 C s 14 -20.699359 1 C s
130 -14.685944 5 C s 160 13.761070 6 C px
225 -10.483387 8 C s 131 -9.740094 5 C px
45 9.637492 2 C py 155 -7.908165 6 C s
103 -7.509315 4 C py 68 -6.432251 3 C s
Vector 130 Occ=0.000000D+00 E= 6.622743D-01
MO Center= -3.6D-01, 7.6D-01, -6.8D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 19.542552 8 C s 159 -17.068803 6 C s
73 -13.301505 3 C px 72 -11.788223 3 C s
43 9.957208 2 C s 15 -9.320136 1 C px
130 7.514278 5 C s 44 -6.779444 2 C px
221 -6.224743 8 C s 155 5.734444 6 C s
Vector 131 Occ=0.000000D+00 E= 6.667303D-01
MO Center= -3.3D-01, -5.4D-01, -6.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 33.858537 1 C s 72 -24.886480 3 C s
103 15.036873 4 C py 132 -12.273330 5 C py
130 -11.767745 5 C s 74 -10.437552 3 C py
16 -10.143037 1 C py 160 -10.191368 6 C px
131 9.373678 5 C px 155 8.932650 6 C s
Vector 132 Occ=0.000000D+00 E= 6.816241D-01
MO Center= -2.3D-01, 5.5D-01, 2.9D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.140416 5 C s 225 10.855078 8 C s
159 -8.817768 6 C s 72 -8.742122 3 C s
73 -7.845234 3 C px 155 7.221250 6 C s
45 -7.109905 2 C py 196 -6.698517 7 Cl s
68 -6.520118 3 C s 43 6.273316 2 C s
Vector 133 Occ=0.000000D+00 E= 6.843738D-01
MO Center= 2.8D-01, 1.9D-01, -2.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 11.240909 8 C s 196 -9.403940 7 Cl s
97 7.769556 4 C s 10 -7.486435 1 C s
130 5.986137 5 C s 103 -5.811006 4 C py
45 -5.498017 2 C py 131 -4.735939 5 C px
322 -4.738102 13 H s 102 4.476284 4 C px
Vector 134 Occ=0.000000D+00 E= 7.022118D-01
MO Center= 1.8D-01, 2.1D-01, -1.4D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.941222 1 C s 225 -8.521839 8 C s
44 7.386541 2 C px 159 6.441333 6 C s
221 -5.920979 8 C s 254 5.853031 9 O s
130 -4.769958 5 C s 72 -4.360053 3 C s
126 -4.268107 5 C s 68 4.011186 3 C s
Vector 135 Occ=0.000000D+00 E= 7.253710D-01
MO Center= -4.3D-01, 2.9D-01, -8.0D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -8.830171 4 C s 225 -8.654049 8 C s
14 8.411268 1 C s 221 -7.738900 8 C s
68 7.584706 3 C s 196 7.376066 7 Cl s
44 7.165871 2 C px 159 6.661458 6 C s
72 -5.854035 3 C s 15 5.565418 1 C px
Vector 136 Occ=0.000000D+00 E= 7.264337D-01
MO Center= 1.1D+00, 6.7D-01, -4.6D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.761200 3 C s 69 9.111795 3 C px
39 8.932728 2 C s 222 8.472888 8 C px
14 -7.797768 1 C s 130 -7.264271 5 C s
15 -5.302087 1 C px 155 5.179064 6 C s
44 -4.692249 2 C px 41 -4.587480 2 C py
Vector 137 Occ=0.000000D+00 E= 7.358955D-01
MO Center= -2.2D-01, 2.6D-01, -7.2D-03, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.712129 1 C s 126 6.852286 5 C s
130 -6.521246 5 C s 97 -6.466621 4 C s
16 -4.990048 1 C py 68 4.935940 3 C s
74 -4.937036 3 C py 155 -4.449837 6 C s
72 -4.218984 3 C s 283 4.035968 10 O s
Vector 138 Occ=0.000000D+00 E= 7.449400D-01
MO Center= -5.6D-01, 6.1D-01, 5.9D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.276344 5 C s 97 -11.515881 4 C s
16 -9.187711 1 C py 225 8.925727 8 C s
43 8.069279 2 C s 159 -7.689616 6 C s
68 7.590551 3 C s 155 -7.534541 6 C s
39 -6.507251 2 C s 10 6.175682 1 C s
Vector 139 Occ=0.000000D+00 E= 7.656645D-01
MO Center= -6.3D-01, 7.1D-02, -5.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.807839 5 C s 10 7.067370 1 C s
155 -5.895497 6 C s 68 5.856361 3 C s
39 -5.287301 2 C s 97 -4.583521 4 C s
14 -3.984726 1 C s 221 -3.590688 8 C s
43 3.512862 2 C s 73 -3.408951 3 C px
Vector 140 Occ=0.000000D+00 E= 7.833095D-01
MO Center= 2.0D-01, 6.0D-01, 1.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.655024 1 C s 130 -11.466556 5 C s
70 -10.455002 3 C py 39 9.919529 2 C s
157 6.636448 6 C py 97 -6.510335 4 C s
99 -6.040816 4 C py 127 -5.664131 5 C px
161 -5.293840 6 C py 10 -5.021418 1 C s
Vector 141 Occ=0.000000D+00 E= 7.979426D-01
MO Center= -1.8D-01, 4.5D-01, -4.2D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.190923 6 C s 225 -8.981562 8 C s
43 -7.751228 2 C s 72 -7.379010 3 C s
39 6.852548 2 C s 15 6.526773 1 C px
44 6.517355 2 C px 73 6.094844 3 C px
130 5.828520 5 C s 221 5.790367 8 C s
Vector 142 Occ=0.000000D+00 E= 8.227094D-01
MO Center= 5.4D-01, 8.5D-01, 2.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.239153 2 C s 68 6.884113 3 C s
10 -6.309106 1 C s 97 -5.872847 4 C s
223 4.546266 8 C py 221 -4.143054 8 C s
40 -3.732641 2 C px 250 3.464640 9 O s
283 -3.480696 10 O s 11 -3.173353 1 C px
Vector 143 Occ=0.000000D+00 E= 8.462179D-01
MO Center= 3.2D-01, 6.4D-01, 1.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.403116 3 C s 70 8.053075 3 C py
39 -6.977817 2 C s 98 6.259816 4 C px
127 5.150580 5 C px 40 -5.096179 2 C px
128 -3.562304 5 C py 157 -3.538419 6 C py
41 3.458666 2 C py 126 3.379755 5 C s
Vector 144 Occ=0.000000D+00 E= 8.595781D-01
MO Center= -3.8D-03, 4.7D-01, 1.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.522109 3 C s 72 8.446127 3 C s
70 -6.439064 3 C py 221 -6.166739 8 C s
40 5.264530 2 C px 97 -5.148796 4 C s
98 -4.709585 4 C px 283 4.699672 10 O s
196 -4.417778 7 Cl s 130 -4.289923 5 C s
Vector 145 Occ=0.000000D+00 E= 8.770367D-01
MO Center= 6.9D-01, 6.3D-01, 1.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 6.862872 3 C py 223 -6.743055 8 C py
283 5.380039 10 O s 68 4.769006 3 C s
155 4.605131 6 C s 40 -4.551867 2 C px
254 -4.262455 9 O s 127 4.224616 5 C px
39 -4.133430 2 C s 102 4.058274 4 C px
Vector 146 Occ=0.000000D+00 E= 8.823053D-01
MO Center= 7.2D-02, 3.7D-01, -1.9D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.936001 3 C s 97 -9.712423 4 C s
225 -9.130189 8 C s 159 8.385186 6 C s
70 -5.564269 3 C py 99 -5.194171 4 C py
44 4.837291 2 C px 69 -4.034863 3 C px
72 3.905329 3 C s 73 3.717817 3 C px
Vector 147 Occ=0.000000D+00 E= 9.062907D-01
MO Center= -7.3D-01, -5.2D-01, 8.0D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.111380 4 C s 127 -9.054504 5 C px
155 -6.685023 6 C s 180 -5.429658 7 Cl s
98 -3.124463 4 C px 159 3.001652 6 C s
157 2.741803 6 C py 15 2.702121 1 C px
40 -2.693346 2 C px 99 -2.608988 4 C py
Vector 148 Occ=0.000000D+00 E= 9.175995D-01
MO Center= -9.0D-01, -4.3D-01, 1.2D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 7.987579 7 Cl s 225 -7.211019 8 C s
155 -6.728146 6 C s 159 6.140678 6 C s
39 -5.982157 2 C s 72 4.663648 3 C s
128 4.124956 5 C py 14 3.720963 1 C s
126 3.658496 5 C s 41 3.506395 2 C py
Vector 149 Occ=0.000000D+00 E= 9.487482D-01
MO Center= 2.8D-01, 1.9D-01, 8.9D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.768729 4 C s 70 7.866397 3 C py
39 -5.105328 2 C s 127 -4.100580 5 C px
180 3.899899 7 Cl s 128 3.514297 5 C py
221 3.187983 8 C s 223 -2.957696 8 C py
126 -2.862527 5 C s 225 -2.363000 8 C s
Vector 150 Occ=0.000000D+00 E= 9.582325D-01
MO Center= 2.1D-01, 4.4D-01, -4.7D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -6.749137 8 C s 97 6.517640 4 C s
72 6.417122 3 C s 10 -5.872761 1 C s
283 5.611808 10 O s 70 5.272034 3 C py
14 -4.695552 1 C s 126 -4.447880 5 C s
68 -3.492901 3 C s 130 -3.482774 5 C s
Vector 151 Occ=0.000000D+00 E= 9.818800D-01
MO Center= -6.2D-01, 6.3D-01, -1.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.179816 4 C s 39 -8.470633 2 C s
130 -6.133790 5 C s 10 5.833868 1 C s
70 5.271120 3 C py 155 -5.253994 6 C s
127 -4.711842 5 C px 12 -4.464304 1 C py
99 4.264000 4 C py 41 3.970988 2 C py
Vector 152 Occ=0.000000D+00 E= 9.882206D-01
MO Center= 4.2D-01, 4.8D-01, 1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 6.174362 5 C py 180 5.936812 7 Cl s
39 5.595334 2 C s 130 5.555267 5 C s
97 -4.603601 4 C s 250 4.098532 9 O s
72 -4.069252 3 C s 222 -4.073342 8 C px
99 -4.029165 4 C py 225 3.149371 8 C s
Vector 153 Occ=0.000000D+00 E= 1.007258D+00
MO Center= 8.4D-02, 6.1D-01, 2.1D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.956458 1 C s 39 -8.661207 2 C s
155 -8.616937 6 C s 97 5.619193 4 C s
68 4.940520 3 C s 14 4.751700 1 C s
12 -4.628716 1 C py 127 -4.430037 5 C px
130 -4.196517 5 C s 41 3.751194 2 C py
Vector 154 Occ=0.000000D+00 E= 1.016293D+00
MO Center= 1.2D+00, 1.0D+00, 1.4D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -3.332108 10 O s 128 3.309715 5 C py
130 3.106738 5 C s 126 2.997891 5 C s
155 -2.998900 6 C s 69 2.950711 3 C px
10 2.859098 1 C s 156 -2.849997 6 C px
180 2.811315 7 Cl s 159 2.618544 6 C s
Vector 155 Occ=0.000000D+00 E= 1.031238D+00
MO Center= -3.5D-01, 6.5D-01, -8.3D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.682685 1 C s 14 4.252363 1 C s
68 3.854855 3 C s 196 -3.653062 7 Cl s
132 -3.485745 5 C py 126 3.327828 5 C s
155 -3.327861 6 C s 97 3.251880 4 C s
127 -3.174795 5 C px 12 -3.032814 1 C py
Vector 156 Occ=0.000000D+00 E= 1.046401D+00
MO Center= 6.5D-02, 5.4D-01, 1.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.054928 6 C s 221 5.782195 8 C s
69 -5.196394 3 C px 130 4.701516 5 C s
156 3.812034 6 C px 97 -3.635166 4 C s
10 -3.615115 1 C s 39 3.425648 2 C s
102 3.391692 4 C px 128 -2.916684 5 C py
Vector 157 Occ=0.000000D+00 E= 1.052275D+00
MO Center= 1.0D-01, 3.4D-01, -7.9D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -11.014083 8 C s 69 10.215550 3 C px
97 7.676855 4 C s 39 4.397411 2 C s
98 -4.351225 4 C px 159 3.527448 6 C s
222 3.316663 8 C px 41 -3.168940 2 C py
225 -3.128229 8 C s 155 -2.996663 6 C s
Vector 158 Occ=0.000000D+00 E= 1.073823D+00
MO Center= 1.6D+00, 1.0D+00, -4.8D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.578684 3 C s 279 -7.875924 10 O s
68 -7.623518 3 C s 39 7.571562 2 C s
14 -6.837032 1 C s 250 -5.260297 9 O s
73 -5.171161 3 C px 44 -4.464644 2 C px
283 3.989354 10 O s 10 -3.944066 1 C s
Vector 159 Occ=0.000000D+00 E= 1.080910D+00
MO Center= 6.7D-01, 7.8D-01, 1.0D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.998346 2 C s 10 -10.712146 1 C s
225 8.791418 8 C s 159 -6.125634 6 C s
44 -5.543400 2 C px 70 -5.552041 3 C py
14 -5.137535 1 C s 41 -5.107592 2 C py
279 4.444127 10 O s 43 4.372666 2 C s
Vector 160 Occ=0.000000D+00 E= 1.082135D+00
MO Center= 2.4D-01, 8.9D-01, 8.8D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.134058 3 C s 155 11.561683 6 C s
130 -7.070420 5 C s 225 -5.383876 8 C s
128 -5.080076 5 C py 97 4.954047 4 C s
159 4.773385 6 C s 156 4.741007 6 C px
126 -4.625115 5 C s 73 4.555004 3 C px
Vector 161 Occ=0.000000D+00 E= 1.097449D+00
MO Center= 1.1D+00, 1.0D+00, 1.3D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.778041 3 C s 39 -8.233958 2 C s
130 -8.199584 5 C s 68 7.975350 3 C s
97 7.644344 4 C s 70 6.103092 3 C py
102 -4.956729 4 C px 41 4.801248 2 C py
126 -4.821691 5 C s 40 -4.272585 2 C px
Vector 162 Occ=0.000000D+00 E= 1.116871D+00
MO Center= 1.2D+00, 2.3D-01, -2.7D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.842621 6 C s 39 15.455718 2 C s
72 15.022323 3 C s 10 -13.381841 1 C s
130 -11.360185 5 C s 68 -10.828328 3 C s
225 -10.529098 8 C s 159 7.863724 6 C s
126 -7.166164 5 C s 69 6.685045 3 C px
Vector 163 Occ=0.000000D+00 E= 1.133346D+00
MO Center= 1.7D+00, 7.7D-01, -8.6D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.418680 3 C s 225 -8.294268 8 C s
97 -8.243843 4 C s 279 -6.372487 10 O s
130 -6.183778 5 C s 159 5.258596 6 C s
68 4.257135 3 C s 283 3.738532 10 O s
70 -3.705061 3 C py 221 3.230534 8 C s
Vector 164 Occ=0.000000D+00 E= 1.139363D+00
MO Center= 9.3D-01, 6.4D-01, -3.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.421367 4 C s 126 -8.155895 5 C s
72 -5.949616 3 C s 68 -5.610893 3 C s
98 -4.656257 4 C px 10 -4.631026 1 C s
254 4.601607 9 O s 221 4.556210 8 C s
225 3.337434 8 C s 127 -3.319796 5 C px
Vector 165 Occ=0.000000D+00 E= 1.154087D+00
MO Center= 8.6D-02, 5.2D-01, 7.8D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 37.159575 4 C s 10 -33.689762 1 C s
126 -25.827951 5 C s 39 25.551008 2 C s
155 25.033600 6 C s 68 -24.341468 3 C s
69 13.905887 3 C px 99 12.771519 4 C py
14 12.488167 1 C s 156 12.439210 6 C px
Vector 166 Occ=0.000000D+00 E= 1.163904D+00
MO Center= -3.1D-03, 4.0D-01, -1.4D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 27.741715 2 C s 155 26.767053 6 C s
68 -25.580979 3 C s 126 -24.262520 5 C s
97 23.536710 4 C s 10 -18.224010 1 C s
69 17.706651 3 C px 41 -11.992189 2 C py
99 11.782952 4 C py 156 11.307376 6 C px
Vector 167 Occ=0.000000D+00 E= 1.170075D+00
MO Center= 7.0D-01, 3.3D-01, 4.6D-03, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.257285 2 C s 126 -13.242094 5 C s
10 -10.477333 1 C s 97 9.515680 4 C s
72 -9.100251 3 C s 68 -8.109818 3 C s
98 -7.662061 4 C px 130 7.367379 5 C s
155 6.838633 6 C s 41 -5.840774 2 C py
Vector 168 Occ=0.000000D+00 E= 1.174292D+00
MO Center= 9.9D-01, 4.5D-01, -1.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 16.269139 5 C s 68 11.982121 3 C s
221 -8.044017 8 C s 39 -7.322169 2 C s
155 -6.626274 6 C s 97 -6.028785 4 C s
222 4.865620 8 C px 98 4.824899 4 C px
127 4.457730 5 C px 128 4.456117 5 C py
Vector 169 Occ=0.000000D+00 E= 1.193859D+00
MO Center= 3.6D-01, 6.1D-02, -1.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.215614 3 C s 130 -13.250332 5 C s
39 -12.834739 2 C s 126 11.586183 5 C s
68 10.170862 3 C s 221 -7.726338 8 C s
10 6.907538 1 C s 41 5.807231 2 C py
97 -5.827904 4 C s 225 -5.483884 8 C s
Vector 170 Occ=0.000000D+00 E= 1.201484D+00
MO Center= 6.9D-01, 8.2D-01, -3.1D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.324076 3 C s 10 15.773273 1 C s
155 -15.323565 6 C s 221 -10.859256 8 C s
222 7.505680 8 C px 43 -6.596418 2 C s
73 6.564369 3 C px 156 -6.540162 6 C px
159 6.565125 6 C s 126 5.821863 5 C s
Vector 171 Occ=0.000000D+00 E= 1.228957D+00
MO Center= 6.0D-01, 8.6D-01, -1.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.639752 3 C s 225 -11.245824 8 C s
14 -10.462242 1 C s 131 -6.605647 5 C px
159 6.584020 6 C s 10 6.494448 1 C s
250 -4.909436 9 O s 221 -4.862315 8 C s
161 4.463848 6 C py 222 4.334204 8 C px
Vector 172 Occ=0.000000D+00 E= 1.240203D+00
MO Center= 1.6D+00, 3.9D-01, -2.3D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.843966 6 C s 221 -7.785048 8 C s
69 6.276532 3 C px 97 5.236576 4 C s
10 -4.813809 1 C s 14 4.571976 1 C s
222 4.515048 8 C px 279 -3.738159 10 O s
157 3.533385 6 C py 12 3.423256 1 C py
Vector 173 Occ=0.000000D+00 E= 1.248557D+00
MO Center= 2.8D-01, 4.1D-01, -1.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.795281 3 C s 126 12.726877 5 C s
130 -10.699668 5 C s 221 -6.835889 8 C s
14 -6.205998 1 C s 98 6.066885 4 C px
155 -5.870388 6 C s 44 -5.821545 2 C px
10 5.725490 1 C s 40 4.745670 2 C px
Vector 174 Occ=0.000000D+00 E= 1.273864D+00
MO Center= -3.2D-01, 1.0D+00, 8.6D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.238463 3 C s 159 11.191167 6 C s
11 -10.591629 1 C px 40 -9.771920 2 C px
39 9.236559 2 C s 43 -9.164957 2 C s
130 9.066696 5 C s 225 -8.877060 8 C s
72 -8.458421 3 C s 15 8.390231 1 C px
Vector 175 Occ=0.000000D+00 E= 1.289074D+00
MO Center= -9.3D-01, 8.4D-01, 7.9D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.939346 5 C s 225 -9.328851 8 C s
72 8.867778 3 C s 221 -8.665406 8 C s
39 8.494841 2 C s 130 -8.270848 5 C s
10 -7.474774 1 C s 159 7.312219 6 C s
69 5.734371 3 C px 14 5.075957 1 C s
Vector 176 Occ=0.000000D+00 E= 1.295300D+00
MO Center= -1.8D-01, 4.8D-01, -9.0D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.100432 3 C s 130 -8.464092 5 C s
126 7.749233 5 C s 68 -6.561560 3 C s
97 -4.646682 4 C s 225 -4.343298 8 C s
40 4.231319 2 C px 69 -3.879930 3 C px
11 3.571592 1 C px 10 3.474632 1 C s
Vector 177 Occ=0.000000D+00 E= 1.305412D+00
MO Center= 3.3D-01, 6.8D-01, -1.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.103889 3 C s 68 -11.126589 3 C s
155 -9.024427 6 C s 14 -8.769177 1 C s
221 -8.497924 8 C s 159 7.110004 6 C s
225 -7.043841 8 C s 39 6.797636 2 C s
97 6.389565 4 C s 250 6.012758 9 O s
Vector 178 Occ=0.000000D+00 E= 1.318819D+00
MO Center= -8.4D-01, 1.0D+00, 1.8D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 15.868145 1 C s 14 -10.533895 1 C s
157 -7.199474 6 C py 126 -6.863162 5 C s
72 6.368210 3 C s 130 5.096395 5 C s
12 -4.400556 1 C py 97 -4.056795 4 C s
40 3.987740 2 C px 70 -3.898842 3 C py
Vector 179 Occ=0.000000D+00 E= 1.333399D+00
MO Center= -1.6D-01, 8.2D-01, 7.3D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.945163 3 C s 72 -4.997821 3 C s
221 -4.049842 8 C s 14 3.830850 1 C s
225 3.849454 8 C s 10 -3.781048 1 C s
99 -3.626544 4 C py 157 3.562709 6 C py
127 -3.407704 5 C px 279 3.190394 10 O s
Vector 180 Occ=0.000000D+00 E= 1.341120D+00
MO Center= -7.0D-01, 2.2D-01, -1.3D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -10.826162 5 C s 97 10.711270 4 C s
68 4.990281 3 C s 132 -4.910908 5 C py
39 -4.747637 2 C s 127 -4.686515 5 C px
196 -4.687092 7 Cl s 98 -4.493581 4 C px
128 -3.436260 5 C py 160 3.372276 6 C px
Vector 181 Occ=0.000000D+00 E= 1.345934D+00
MO Center= -2.6D-01, 4.6D-01, 5.6D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.390516 4 C s 132 -5.037343 5 C py
196 -4.952347 7 Cl s 126 -4.556019 5 C s
69 3.342738 3 C px 99 3.068494 4 C py
16 -2.864010 1 C py 128 -2.843449 5 C py
221 2.792815 8 C s 155 2.605408 6 C s
Vector 182 Occ=0.000000D+00 E= 1.350757D+00
MO Center= -5.6D-01, 1.9D-01, 7.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 18.424168 5 C s 72 8.946134 3 C s
225 -8.749986 8 C s 68 -6.456449 3 C s
132 -6.003407 5 C py 196 -5.683912 7 Cl s
39 5.422146 2 C s 130 -5.174100 5 C s
98 4.740046 4 C px 127 4.345048 5 C px
Vector 183 Occ=0.000000D+00 E= 1.369492D+00
MO Center= -2.7D-01, 3.6D-01, 6.1D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.043300 4 C s 68 -8.531939 3 C s
225 -6.267331 8 C s 127 -5.738121 5 C px
159 5.232558 6 C s 126 -4.781030 5 C s
14 4.689700 1 C s 155 -4.494956 6 C s
10 4.291223 1 C s 98 -3.992224 4 C px
Vector 184 Occ=0.000000D+00 E= 1.386342D+00
MO Center= -5.5D-02, 5.6D-01, -3.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.712886 3 C s 39 -10.671523 2 C s
155 -9.270219 6 C s 14 -7.719853 1 C s
221 -7.149723 8 C s 126 5.692575 5 C s
69 -5.321900 3 C px 97 -4.973747 4 C s
103 -4.410562 4 C py 41 3.776201 2 C py
Vector 185 Occ=0.000000D+00 E= 1.394473D+00
MO Center= -5.8D-01, 1.0D+00, -2.9D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.889539 4 C s 39 -12.313992 2 C s
155 -10.895198 6 C s 10 8.455406 1 C s
68 -7.229349 3 C s 127 -5.471065 5 C px
15 5.031080 1 C px 11 4.967833 1 C px
221 4.950916 8 C s 69 4.551244 3 C px
Vector 186 Occ=0.000000D+00 E= 1.416799D+00
MO Center= 8.0D-01, 9.1D-01, 1.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 9.108565 2 C px 39 -8.820579 2 C s
11 8.750880 1 C px 10 8.688856 1 C s
157 7.309869 6 C py 68 7.060718 3 C s
70 -6.940184 3 C py 127 -6.678530 5 C px
221 -5.561019 8 C s 130 -5.205287 5 C s
Vector 187 Occ=0.000000D+00 E= 1.424188D+00
MO Center= -3.6D-01, 1.3D+00, 1.6D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 22.835805 6 C s 126 -16.471486 5 C s
10 -15.360587 1 C s 130 12.289550 5 C s
72 -11.512098 3 C s 68 -10.638202 3 C s
97 9.367689 4 C s 225 6.926153 8 C s
12 6.653765 1 C py 41 -6.337782 2 C py
Vector 188 Occ=0.000000D+00 E= 1.441321D+00
MO Center= -2.3D-01, 6.4D-01, 9.3D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 19.315649 2 C s 68 -19.366163 3 C s
97 17.956531 4 C s 126 -14.240660 5 C s
10 -14.056247 1 C s 72 12.901652 3 C s
130 -8.128787 5 C s 221 5.897206 8 C s
159 5.645538 6 C s 43 -5.450833 2 C s
Vector 189 Occ=0.000000D+00 E= 1.454025D+00
MO Center= 5.7D-01, 3.3D-01, 2.9D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 19.521725 3 C py 39 -14.137214 2 C s
97 13.293520 4 C s 99 10.550289 4 C py
126 -10.239083 5 C s 40 -8.466164 2 C px
155 8.350986 6 C s 157 -8.202871 6 C py
98 8.042911 4 C px 41 7.463457 2 C py
Vector 190 Occ=0.000000D+00 E= 1.472588D+00
MO Center= 6.8D-01, 4.8D-01, -2.7D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.914645 3 C s 225 -10.157412 8 C s
155 -8.855918 6 C s 68 -7.417861 3 C s
130 -7.067506 5 C s 159 6.717662 6 C s
43 -4.713689 2 C s 221 -4.405466 8 C s
160 4.357858 6 C px 222 -4.030775 8 C px
Vector 191 Occ=0.000000D+00 E= 1.505287D+00
MO Center= 1.1D-01, 3.7D-01, 1.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -20.853684 4 C s 68 20.333227 3 C s
126 17.830857 5 C s 39 -17.219434 2 C s
10 15.705042 1 C s 155 -15.749389 6 C s
14 5.873723 1 C s 156 -4.042230 6 C px
222 3.871498 8 C px 128 3.850323 5 C py
Vector 192 Occ=0.000000D+00 E= 1.518188D+00
MO Center= -5.9D-01, 6.1D-01, -1.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -11.203396 6 C s 10 10.770474 1 C s
39 -9.864494 2 C s 72 8.253632 3 C s
126 7.498557 5 C s 97 -6.595282 4 C s
68 5.917789 3 C s 14 -5.187121 1 C s
98 4.487231 4 C px 225 -3.631004 8 C s
Vector 193 Occ=0.000000D+00 E= 1.528592D+00
MO Center= -8.7D-01, 9.8D-01, 3.3D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.676573 1 C s 97 -13.198233 4 C s
130 -11.772705 5 C s 72 -10.581618 3 C s
10 -9.670925 1 C s 16 -8.746736 1 C py
74 -7.502119 3 C py 103 7.232681 4 C py
132 -6.641049 5 C py 68 5.904838 3 C s
Vector 194 Occ=0.000000D+00 E= 1.576856D+00
MO Center= 1.4D+00, 2.3D-01, -2.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 14.487787 3 C s 39 -11.943224 2 C s
10 8.695993 1 C s 14 -7.495325 1 C s
97 -7.423400 4 C s 221 -7.431869 8 C s
126 7.392759 5 C s 155 -5.096281 6 C s
99 -4.816059 4 C py 130 4.800896 5 C s
Vector 195 Occ=0.000000D+00 E= 1.597362D+00
MO Center= 1.3D+00, 1.1D+00, 1.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 7.211987 8 C s 130 5.472254 5 C s
283 -4.886711 10 O s 72 -4.572858 3 C s
225 4.293677 8 C s 69 3.517052 3 C px
235 -3.425948 8 C dxx 68 -3.229422 3 C s
217 -3.131531 8 C s 41 -2.949831 2 C py
Vector 196 Occ=0.000000D+00 E= 1.653706D+00
MO Center= 1.9D-01, 6.2D-01, -2.0D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.466764 3 C s 130 -8.436562 5 C s
225 -5.802964 8 C s 160 4.546421 6 C px
97 4.229064 4 C s 70 4.041757 3 C py
159 3.651937 6 C s 45 3.508182 2 C py
10 -3.375090 1 C s 68 -3.330528 3 C s
Vector 197 Occ=0.000000D+00 E= 1.659698D+00
MO Center= 5.3D-01, 8.9D-01, -1.6D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.389507 3 C s 130 -6.735656 5 C s
39 -6.560898 2 C s 10 5.502299 1 C s
68 5.327620 3 C s 41 3.678120 2 C py
155 -3.517266 6 C s 126 3.456612 5 C s
45 3.393731 2 C py 14 -2.985643 1 C s
Vector 198 Occ=0.000000D+00 E= 1.670359D+00
MO Center= 6.0D-01, 4.6D-01, -8.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.699850 3 C s 130 -9.154039 5 C s
70 -4.744354 3 C py 98 -4.209559 4 C px
221 -4.153805 8 C s 40 4.011761 2 C px
157 3.542402 6 C py 45 3.433230 2 C py
127 -3.344533 5 C px 180 3.202696 7 Cl s
Vector 199 Occ=0.000000D+00 E= 1.698287D+00
MO Center= -2.3D-01, 2.3D-01, -1.2D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.889790 3 C s 14 -8.603984 1 C s
155 -6.864636 6 C s 68 6.441992 3 C s
103 -4.742400 4 C py 225 -4.610241 8 C s
99 -4.534779 4 C py 126 3.933658 5 C s
39 -3.888132 2 C s 321 -3.828569 13 H s
Vector 200 Occ=0.000000D+00 E= 1.754886D+00
MO Center= 1.2D+00, 9.3D-01, 1.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.605424 2 C s 68 -6.035845 3 C s
10 -4.457750 1 C s 155 4.336247 6 C s
72 4.149787 3 C s 97 3.468394 4 C s
196 -3.468794 7 Cl s 126 -3.077019 5 C s
83 2.895414 3 C dxy 41 -2.817585 2 C py
Vector 201 Occ=0.000000D+00 E= 1.792748D+00
MO Center= -1.5D+00, -1.7D+00, 7.0D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -14.743326 7 Cl s 180 14.608908 7 Cl s
97 8.709868 4 C s 155 7.921747 6 C s
132 -7.348866 5 C py 126 -7.251654 5 C s
43 6.131323 2 C s 209 -4.927922 7 Cl dyy
225 4.800150 8 C s 206 -4.613287 7 Cl dxx
Vector 202 Occ=0.000000D+00 E= 1.824763D+00
MO Center= -3.5D-01, -1.1D-01, 1.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.278817 3 C s 14 -3.648912 1 C s
170 -3.377013 6 C dxy 68 -3.108236 3 C s
141 2.802724 5 C dxy 97 2.652591 4 C s
112 2.660293 4 C dxy 127 -2.342646 5 C px
69 2.329942 3 C px 40 2.145072 2 C px
Vector 203 Occ=0.000000D+00 E= 1.860740D+00
MO Center= 2.3D+00, 2.3D-01, -2.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 2.950679 8 C dxx 250 -2.608136 9 O s
225 -2.419246 8 C s 180 2.332971 7 Cl s
14 2.317049 1 C s 127 2.287834 5 C px
217 2.241272 8 C s 238 2.091413 8 C dyy
98 2.041978 4 C px 155 2.004221 6 C s
Vector 204 Occ=0.000000D+00 E= 1.916916D+00
MO Center= -1.3D-01, 4.7D-01, 3.8D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.671105 3 C py 10 4.948282 1 C s
155 -4.715370 6 C s 97 4.182252 4 C s
12 -3.662638 1 C py 39 -3.645897 2 C s
157 -3.549456 6 C py 83 3.243412 3 C dxy
99 2.816244 4 C py 170 2.640109 6 C dxy
Vector 205 Occ=0.000000D+00 E= 1.962670D+00
MO Center= -3.1D-01, 7.7D-01, 4.6D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.015445 2 C s 10 -4.203777 1 C s
320 -3.819929 13 H s 27 -3.792201 1 C dyy
114 3.456836 4 C dyy 169 3.331728 6 C dxx
112 -3.214612 4 C dxy 330 -3.086024 14 H s
11 -3.035475 1 C px 151 2.988962 6 C s
Vector 206 Occ=0.000000D+00 E= 1.974503D+00
MO Center= -6.7D-01, 4.9D-01, -1.3D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.651561 1 C s 196 5.146426 7 Cl s
25 4.857971 1 C dxy 54 4.539607 2 C dxy
180 -4.152775 7 Cl s 14 4.070346 1 C s
39 -3.843449 2 C s 170 3.448167 6 C dxy
72 -3.160544 3 C s 130 -2.439407 5 C s
Vector 207 Occ=0.000000D+00 E= 1.987350D+00
MO Center= -6.4D-01, 1.1D-01, 2.8D-04, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -6.414571 7 Cl s 10 6.295573 1 C s
180 5.404331 7 Cl s 97 -5.309403 4 C s
126 5.107495 5 C s 155 -4.990049 6 C s
320 4.809726 13 H s 169 -4.491663 6 C dxx
72 4.255757 3 C s 114 -3.842314 4 C dyy
Vector 208 Occ=0.000000D+00 E= 2.018377D+00
MO Center= 3.6D-01, 1.0D-01, -7.1D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.375073 3 C s 141 4.353585 5 C dxy
112 4.172909 4 C dxy 320 3.954883 13 H s
111 -3.820829 4 C dxx 169 -3.755750 6 C dxx
330 3.564047 14 H s 85 3.349352 3 C dyy
72 3.189787 3 C s 93 -2.909706 4 C s
Vector 209 Occ=0.000000D+00 E= 2.037131D+00
MO Center= 1.8D+00, 6.1D-01, 1.0D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -3.972866 4 C s 126 3.755560 5 C s
68 3.689376 3 C s 180 3.519103 7 Cl s
196 -3.135989 7 Cl s 225 2.921475 8 C s
155 -2.878120 6 C s 159 -2.867048 6 C s
43 2.541088 2 C s 128 2.305933 5 C py
Vector 210 Occ=0.000000D+00 E= 2.103012D+00
MO Center= -3.4D-01, 2.6D-01, 6.6D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.370765 5 C s 155 -7.632579 6 C s
10 7.472924 1 C s 97 -6.293158 4 C s
39 -5.924420 2 C s 141 -5.834753 5 C dxy
35 -5.229976 2 C s 72 5.226858 3 C s
156 -5.168816 6 C px 330 -4.943604 14 H s
Vector 211 Occ=0.000000D+00 E= 2.151764D+00
MO Center= 1.2D+00, 6.4D-01, 1.0D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.581883 3 C s 54 5.601230 2 C dxy
112 -4.843800 4 C dxy 310 -4.819076 12 H s
39 -4.670469 2 C s 82 -4.613715 3 C dxx
25 3.932309 1 C dxy 225 3.633721 8 C s
320 -3.641869 13 H s 72 -3.532583 3 C s
Vector 212 Occ=0.000000D+00 E= 2.211989D+00
MO Center= 8.3D-01, 4.7D-01, -8.5D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.636012 3 C s 112 5.741885 4 C dxy
85 -5.228783 3 C dyy 6 -4.924940 1 C s
53 4.095573 2 C dxx 151 4.039184 6 C s
225 -3.751987 8 C s 27 -3.730908 1 C dyy
69 3.684584 3 C px 320 3.688406 13 H s
Vector 213 Occ=0.000000D+00 E= 2.254278D+00
MO Center= -4.4D-02, 7.4D-01, 2.7D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 10.906745 1 C dxy 300 10.782993 11 H s
10 9.035560 1 C s 54 8.037026 2 C dxy
310 -7.991622 12 H s 27 -7.565904 1 C dyy
169 7.202695 6 C dxx 330 -7.035426 14 H s
39 -6.785651 2 C s 6 -6.331272 1 C s
Vector 214 Occ=0.000000D+00 E= 2.261281D+00
MO Center= -1.9D+00, -2.3D+00, 7.5D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -2.120365 7 Cl pz 189 1.933975 7 Cl pz
195 1.242756 7 Cl pz 183 -0.754258 7 Cl pz
72 0.615484 3 C s 199 -0.546838 7 Cl pz
130 -0.516752 5 C s 68 0.459611 3 C s
279 -0.427998 10 O s 144 -0.424513 5 C dyz
Vector 215 Occ=0.000000D+00 E= 2.288366D+00
MO Center= 2.3D+00, 1.6D+00, 3.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 7.287395 15 H s 68 -4.489715 3 C s
279 -4.245626 10 O s 69 -3.994918 3 C px
222 -3.935098 8 C px 281 -3.592237 10 O py
280 3.090251 10 O px 14 -2.919949 1 C s
64 2.397579 3 C s 73 -2.331673 3 C px
Vector 216 Occ=0.000000D+00 E= 2.346942D+00
MO Center= -1.5D+00, -1.9D+00, 1.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 3.898152 10 O s 202 1.585292 7 Cl dxz
280 -1.581814 10 O px 340 -1.435375 15 H s
25 -1.355865 1 C dxy 310 1.292746 12 H s
82 1.268824 3 C dxx 54 -1.254337 2 C dxy
69 1.194720 3 C px 72 1.149605 3 C s
Vector 217 Occ=0.000000D+00 E= 2.360693D+00
MO Center= 7.0D-01, -1.9D-02, 7.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 9.468233 10 O s 280 -3.754334 10 O px
25 -3.434169 1 C dxy 340 -3.169489 15 H s
217 -3.107011 8 C s 300 -3.099029 11 H s
310 2.989001 12 H s 54 -2.970119 2 C dxy
82 2.765696 3 C dxx 223 -2.756582 8 C py
Vector 218 Occ=0.000000D+00 E= 2.387204D+00
MO Center= 5.1D-01, -1.7D-01, 8.1D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 7.586529 10 O s 39 5.950313 2 C s
310 5.492151 12 H s 10 -5.404296 1 C s
56 -5.346381 2 C dyy 25 -4.195007 1 C dxy
236 -4.144275 8 C dxy 300 -4.128526 11 H s
35 -3.919820 2 C s 54 -3.818589 2 C dxy
Vector 219 Occ=0.000000D+00 E= 2.413770D+00
MO Center= -1.4D+00, -1.8D+00, 5.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -5.237269 5 C s 72 4.793551 3 C s
126 -4.512772 5 C s 39 3.582052 2 C s
236 -2.480525 8 C dxy 300 -2.480829 11 H s
169 -2.366210 6 C dxx 25 -2.271959 1 C dxy
330 2.255261 14 H s 56 -2.211318 2 C dyy
Vector 220 Occ=0.000000D+00 E= 2.435509D+00
MO Center= -5.1D-01, -7.9D-01, 3.8D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.538561 1 C s 300 4.558340 11 H s
83 4.457005 3 C dxy 25 4.421843 1 C dxy
236 4.264401 8 C dxy 310 -3.862142 12 H s
56 3.767717 2 C dyy 39 -3.337037 2 C s
27 -3.315710 1 C dyy 35 3.067816 2 C s
Vector 221 Occ=0.000000D+00 E= 2.480007D+00
MO Center= -2.0D+00, -2.3D+00, 6.6D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 1.725461 7 Cl dyz 210 -1.521504 7 Cl dyz
202 0.825928 7 Cl dxz 208 -0.728878 7 Cl dxz
144 -0.608608 5 C dyz 129 0.483875 5 C pz
221 0.382601 8 C s 225 0.353344 8 C s
72 -0.328358 3 C s 75 -0.309193 3 C pz
Vector 222 Occ=0.000000D+00 E= 2.564462D+00
MO Center= 2.5D+00, 3.8D-02, -3.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 10.939345 9 O s 72 -4.473489 3 C s
217 -4.365626 8 C s 223 4.270073 8 C py
252 3.543279 9 O py 251 -3.507524 9 O px
39 3.482456 2 C s 225 3.428909 8 C s
238 -3.252998 8 C dyy 283 -3.085671 10 O s
Vector 223 Occ=0.000000D+00 E= 2.573422D+00
MO Center= 2.4D+00, 7.4D-01, 8.4D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.316866 3 C s 14 -4.120127 1 C s
250 3.927782 9 O s 44 -3.839925 2 C px
130 -3.832308 5 C s 221 -3.318294 8 C s
235 -2.437783 8 C dxx 159 -2.328877 6 C s
225 2.261926 8 C s 252 2.272163 9 O py
Vector 224 Occ=0.000000D+00 E= 2.611155D+00
MO Center= -8.8D-01, 4.2D-02, -1.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.657432 4 C s 126 -3.296558 5 C s
68 -2.346580 3 C s 10 -1.960377 1 C s
250 1.919853 9 O s 39 1.830638 2 C s
72 -1.615676 3 C s 180 1.499877 7 Cl s
169 -1.235856 6 C dxx 330 1.176944 14 H s
Vector 225 Occ=0.000000D+00 E= 2.622461D+00
MO Center= -1.5D+00, -1.7D+00, 4.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.395575 5 C s 155 -7.152512 6 C s
10 5.688366 1 C s 97 -4.263991 4 C s
180 -4.216910 7 Cl s 39 -4.171412 2 C s
68 4.062253 3 C s 169 3.697110 6 C dxx
330 -3.412513 14 H s 320 -2.743829 13 H s
Vector 226 Occ=0.000000D+00 E= 2.639635D+00
MO Center= -1.6D+00, -1.8D+00, 4.6D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.547692 4 C s 155 -6.106161 6 C s
127 -5.535302 5 C px 10 3.302775 1 C s
39 -3.205104 2 C s 70 2.892681 3 C py
98 -2.528799 4 C px 112 2.178347 4 C dxy
126 -2.157346 5 C s 128 1.981086 5 C py
Vector 227 Occ=0.000000D+00 E= 2.718086D+00
MO Center= 2.0D+00, 1.4D+00, 2.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 2.598088 8 C s 279 -2.598728 10 O s
159 -2.489830 6 C s 97 2.388250 4 C s
14 -2.171093 1 C s 44 -2.145478 2 C px
73 -1.807735 3 C px 235 1.797743 8 C dxx
126 -1.611514 5 C s 222 -1.604214 8 C px
Vector 228 Occ=0.000000D+00 E= 2.770755D+00
MO Center= -1.3D+00, 5.4D-01, 1.5D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.241547 1 C pz 39 -1.188195 2 C s
125 -1.156911 5 C pz 126 0.989350 5 C s
221 0.961636 8 C s 5 -0.919002 1 C pz
10 0.857685 1 C s 69 -0.844881 3 C px
121 0.839539 5 C pz 72 -0.789773 3 C s
Vector 229 Occ=0.000000D+00 E= 2.789248D+00
MO Center= -1.3D+00, 4.8D-01, 1.4D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.535641 1 C s 154 -1.388515 6 C pz
72 -1.065596 3 C s 150 1.009733 6 C pz
38 0.773415 2 C pz 73 0.740159 3 C px
283 -0.727519 10 O s 279 0.717605 10 O s
44 0.699888 2 C px 96 0.676057 4 C pz
Vector 230 Occ=0.000000D+00 E= 2.815740D+00
MO Center= -1.1D+00, 5.4D-01, 1.1D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 5.171681 11 H s 14 3.308517 1 C s
69 3.209184 3 C px 27 -2.734581 1 C dyy
25 2.618138 1 C dxy 159 2.447328 6 C s
6 -2.340642 1 C s 141 -2.329865 5 C dxy
143 -2.213154 5 C dyy 225 -2.198487 8 C s
Vector 231 Occ=0.000000D+00 E= 2.845812D+00
MO Center= 2.2D-01, 6.0D-01, 6.5D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.882056 6 C s 310 1.874083 12 H s
320 -1.852108 13 H s 97 1.795709 4 C s
16 1.681539 1 C py 83 -1.648969 3 C dxy
69 1.575431 3 C px 300 1.572500 11 H s
112 -1.509685 4 C dxy 236 -1.471388 8 C dxy
Vector 232 Occ=0.000000D+00 E= 2.869711D+00
MO Center= 3.8D-01, 6.2D-01, -1.5D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.731909 1 C s 72 -2.683534 3 C s
97 -1.539312 4 C s 221 1.350353 8 C s
127 1.312174 5 C px 283 -1.285251 10 O s
330 -1.098003 14 H s 68 1.082598 3 C s
126 1.066163 5 C s 320 1.018885 13 H s
Vector 233 Occ=0.000000D+00 E= 2.892453D+00
MO Center= -4.3D-01, 6.5D-02, -8.6D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 2.673368 5 C dxy 180 -2.443257 7 Cl s
310 2.411482 12 H s 191 -2.139755 7 Cl py
169 -2.028241 6 C dxx 143 2.015178 5 C dyy
330 1.741498 14 H s 41 -1.683445 2 C py
225 1.462249 8 C s 128 -1.453768 5 C py
Vector 234 Occ=0.000000D+00 E= 2.907995D+00
MO Center= 5.2D-01, 2.9D-01, -3.0D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.964391 5 C s 14 -3.486036 1 C s
141 -1.937542 5 C dxy 74 1.814993 3 C py
132 1.805629 5 C py 16 1.681510 1 C py
161 1.598233 6 C py 70 -1.568097 3 C py
180 1.425908 7 Cl s 40 1.412922 2 C px
Vector 235 Occ=0.000000D+00 E= 2.991879D+00
MO Center= -9.9D-01, 6.7D-01, 1.5D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 5.398462 14 H s 155 5.095972 6 C s
156 4.666904 6 C px 68 3.785888 3 C s
39 -3.731617 2 C s 41 3.585023 2 C py
69 -3.568408 3 C px 169 -2.960513 6 C dxx
310 -2.916179 12 H s 151 -2.706506 6 C s
Vector 236 Occ=0.000000D+00 E= 3.006346D+00
MO Center= -3.4D-01, -1.5D-01, -1.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.842060 4 C s 320 4.385420 13 H s
99 4.337715 4 C py 10 3.754721 1 C s
39 -3.572364 2 C s 126 -3.500573 5 C s
98 -3.207328 4 C px 93 -2.940865 4 C s
310 -2.916098 12 H s 128 -2.834011 5 C py
Vector 237 Occ=0.000000D+00 E= 3.027628D+00
MO Center= -3.7D-01, 4.5D-01, -3.0D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -3.424008 8 C s 130 -3.315093 5 C s
10 3.264425 1 C s 159 3.003258 6 C s
72 2.836755 3 C s 73 2.676576 3 C px
97 2.651496 4 C s 14 2.347523 1 C s
320 2.281724 13 H s 102 -2.258763 4 C px
Vector 238 Occ=0.000000D+00 E= 3.048903D+00
MO Center= -3.8D-01, 5.1D-01, 1.2D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -1.805798 10 O s 130 1.795518 5 C s
225 1.746140 8 C s 10 1.552394 1 C s
221 1.334249 8 C s 14 -1.223736 1 C s
279 1.100019 10 O s 72 -1.075529 3 C s
320 1.039211 13 H s 155 -0.982873 6 C s
Vector 239 Occ=0.000000D+00 E= 3.089035D+00
MO Center= -3.0D-01, 6.1D-01, 1.8D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -1.810078 6 C s 126 1.797705 5 C s
320 -1.394418 13 H s 330 -1.258089 14 H s
156 -1.201994 6 C px 128 1.181889 5 C py
112 -1.150175 4 C dxy 10 1.079683 1 C s
114 1.067659 4 C dyy 141 -1.037135 5 C dxy
Vector 240 Occ=0.000000D+00 E= 3.125365D+00
MO Center= -6.4D-01, 5.6D-01, -2.4D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.945588 3 C pz 125 0.910992 5 C pz
38 -0.838774 2 C pz 154 -0.836468 6 C pz
28 -0.802198 1 C dyz 9 0.750553 1 C pz
96 -0.701898 4 C pz 84 -0.654931 3 C dxz
254 0.643564 9 O s 171 -0.634241 6 C dxz
Vector 241 Occ=0.000000D+00 E= 3.148299D+00
MO Center= 1.2D+00, 6.6D-01, 4.5D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 6.282213 10 O s 39 -3.910288 2 C s
126 3.607364 5 C s 283 -3.385299 10 O s
250 -3.108662 9 O s 225 2.813778 8 C s
97 -2.176478 4 C s 141 -2.073363 5 C dxy
10 2.055726 1 C s 320 -1.891160 13 H s
Vector 242 Occ=0.000000D+00 E= 3.169454D+00
MO Center= 1.5D+00, 4.1D-02, -3.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 7.890269 9 O s 97 -5.786352 4 C s
126 3.481696 5 C s 225 3.464212 8 C s
68 3.242624 3 C s 69 -3.025008 3 C px
159 -2.896626 6 C s 254 -2.473522 9 O s
43 2.331369 2 C s 99 -2.268466 4 C py
Vector 243 Occ=0.000000D+00 E= 3.196614D+00
MO Center= -4.0D-01, 3.1D-01, -2.7D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.486686 5 C s 97 -4.234748 4 C s
69 -3.049342 3 C px 250 -2.940950 9 O s
10 2.823191 1 C s 99 -2.697111 4 C py
300 -2.625786 11 H s 68 2.334313 3 C s
225 -2.123209 8 C s 221 2.078103 8 C s
Vector 244 Occ=0.000000D+00 E= 3.208919D+00
MO Center= 9.7D-01, 6.6D-01, 6.6D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 -3.581807 10 O s 97 -3.532155 4 C s
72 3.507443 3 C s 225 -3.055864 8 C s
10 2.713612 1 C s 283 2.623884 10 O s
221 -2.363395 8 C s 127 2.134622 5 C px
159 2.109929 6 C s 39 -1.995874 2 C s
Vector 245 Occ=0.000000D+00 E= 3.220750D+00
MO Center= -3.1D-01, 2.7D-01, -3.4D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.495291 6 C s 39 4.521760 2 C s
97 4.314447 4 C s 10 -4.218563 1 C s
130 -3.988302 5 C s 68 -3.340262 3 C s
69 2.509806 3 C px 41 -2.324648 2 C py
12 2.299278 1 C py 132 -2.306992 5 C py
Vector 246 Occ=0.000000D+00 E= 3.256853D+00
MO Center= 8.8D-03, 5.8D-01, -1.8D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.400461 5 C s 225 2.374256 8 C s
97 -2.299582 4 C s 72 -2.155050 3 C s
10 1.831229 1 C s 159 -1.676851 6 C s
14 -1.477469 1 C s 126 -1.470020 5 C s
155 1.468336 6 C s 39 1.252037 2 C s
Vector 247 Occ=0.000000D+00 E= 3.289195D+00
MO Center= -1.7D-01, 8.5D-01, 6.2D-04, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.392236 3 C s 10 3.039604 1 C s
97 -2.766253 4 C s 279 1.773744 10 O s
130 1.652997 5 C s 126 -1.433486 5 C s
155 -1.434245 6 C s 310 -1.400590 12 H s
41 1.286810 2 C py 99 -1.285308 4 C py
Vector 248 Occ=0.000000D+00 E= 3.296055D+00
MO Center= -2.6D-01, 2.4D-01, -3.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.604683 1 C s 126 -1.795084 5 C s
279 1.478946 10 O s 157 -1.396007 6 C py
97 -1.341244 4 C s 250 -1.184551 9 O s
310 -1.126694 12 H s 68 1.038371 3 C s
130 1.027133 5 C s 12 -0.900545 1 C py
Vector 249 Occ=0.000000D+00 E= 3.318732D+00
MO Center= -2.6D-01, 4.4D-01, -3.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -3.113352 4 C s 10 2.983809 1 C s
68 2.980135 3 C s 72 2.525097 3 C s
221 -1.976910 8 C s 16 1.821776 1 C py
14 -1.790649 1 C s 250 -1.600928 9 O s
126 -1.465694 5 C s 43 -1.456818 2 C s
Vector 250 Occ=0.000000D+00 E= 3.336691D+00
MO Center= -7.6D-01, 4.7D-01, 2.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.556777 3 C s 10 2.342469 1 C s
97 -2.325201 4 C s 279 -2.155816 10 O s
14 -1.933206 1 C s 68 -1.821640 3 C s
70 -1.751726 3 C py 39 1.684128 2 C s
16 1.512758 1 C py 127 1.204172 5 C px
Vector 251 Occ=0.000000D+00 E= 3.341964D+00
MO Center= -6.8D-01, 8.2D-01, -8.4D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -6.654934 4 C s 10 6.370030 1 C s
130 5.696396 5 C s 72 -5.538658 3 C s
155 -3.799620 6 C s 70 -3.058255 3 C py
156 -2.916277 6 C px 39 2.411825 2 C s
128 2.296254 5 C py 15 2.260192 1 C px
Vector 252 Occ=0.000000D+00 E= 3.350802D+00
MO Center= -3.9D-01, 5.2D-01, -1.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.791209 1 C s 39 -5.869723 2 C s
72 4.821739 3 C s 68 -4.727423 3 C s
126 4.576309 5 C s 97 -3.498698 4 C s
330 -3.077397 14 H s 11 2.860102 1 C px
40 2.181198 2 C px 156 -2.185380 6 C px
Vector 253 Occ=0.000000D+00 E= 3.365004D+00
MO Center= 1.3D-01, 5.9D-01, -2.8D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.271733 2 C s 68 -8.014872 3 C s
155 7.151690 6 C s 10 -6.370689 1 C s
126 -4.896789 5 C s 72 -4.523165 3 C s
41 -3.574978 2 C py 97 3.537017 4 C s
12 3.257954 1 C py 99 2.811074 4 C py
Vector 254 Occ=0.000000D+00 E= 3.401370D+00
MO Center= -6.5D-01, 7.3D-01, -1.5D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.584762 3 C s 155 3.300311 6 C s
156 2.730620 6 C px 69 -2.658908 3 C px
160 2.597831 6 C px 330 2.433868 14 H s
14 -2.155993 1 C s 130 -1.877747 5 C s
151 -1.821576 6 C s 331 1.822061 14 H s
Vector 255 Occ=0.000000D+00 E= 3.406347D+00
MO Center= 4.2D-02, 4.0D-01, -2.0D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.782629 1 C s 39 -7.801186 2 C s
155 -7.538227 6 C s 68 6.457938 3 C s
12 -3.985170 1 C py 126 3.903939 5 C s
156 -3.906556 6 C px 221 -3.622541 8 C s
70 3.466689 3 C py 11 2.621276 1 C px
Vector 256 Occ=0.000000D+00 E= 3.439062D+00
MO Center= 6.1D-01, 5.1D-01, -2.7D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.993730 5 C s 97 -5.958759 4 C s
279 -5.727542 10 O s 155 -4.795015 6 C s
128 3.227246 5 C py 250 3.139020 9 O s
99 -3.091001 4 C py 221 -2.886294 8 C s
223 2.857792 8 C py 68 2.695255 3 C s
Vector 257 Occ=0.000000D+00 E= 3.440669D+00
MO Center= 7.7D-02, 4.4D-01, -2.2D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.355067 2 C s 10 -4.358891 1 C s
68 -3.551295 3 C s 155 2.935296 6 C s
250 -2.329260 9 O s 221 1.874455 8 C s
279 1.675898 10 O s 12 1.616830 1 C py
35 -1.486693 2 C s 156 1.457913 6 C px
Vector 258 Occ=0.000000D+00 E= 3.452941D+00
MO Center= 8.0D-02, 5.9D-01, -6.4D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 3.064749 10 O s 14 2.969471 1 C s
25 -2.106094 1 C dxy 99 1.980415 4 C py
130 -1.879513 5 C s 70 1.852982 3 C py
69 1.833537 3 C px 221 -1.704487 8 C s
97 1.678573 4 C s 54 -1.630404 2 C dxy
Vector 259 Occ=0.000000D+00 E= 3.473487D+00
MO Center= -8.7D-02, 9.7D-01, -7.7D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.311281 3 C s 155 -5.088530 6 C s
14 4.843095 1 C s 97 -4.813716 4 C s
126 4.808329 5 C s 10 4.004205 1 C s
12 -4.006853 1 C py 132 -3.180525 5 C py
156 -3.147905 6 C px 70 -3.030700 3 C py
Vector 260 Occ=0.000000D+00 E= 3.501672D+00
MO Center= -4.5D-01, 5.2D-01, -1.4D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.376308 3 C s 130 -5.924331 5 C s
155 -5.727014 6 C s 10 5.395647 1 C s
68 3.805699 3 C s 126 3.588203 5 C s
225 -3.387081 8 C s 41 3.144602 2 C py
40 2.584267 2 C px 12 -2.369027 1 C py
Vector 261 Occ=0.000000D+00 E= 3.531323D+00
MO Center= 2.4D-02, 4.0D-01, -4.1D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.386836 5 C s 221 -5.979675 8 C s
155 -5.859153 6 C s 68 4.426832 3 C s
128 3.335913 5 C py 97 -3.225849 4 C s
156 -2.517454 6 C px 98 2.392251 4 C px
10 2.236435 1 C s 300 2.188956 11 H s
Vector 262 Occ=0.000000D+00 E= 3.545081D+00
MO Center= -7.9D-01, 8.5D-01, 1.6D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.077262 3 C s 221 2.013954 8 C s
279 -1.758162 10 O s 130 -1.558223 5 C s
10 1.404001 1 C s 69 -1.260282 3 C px
225 -1.224357 8 C s 39 -1.153697 2 C s
54 -1.153673 2 C dxy 40 1.092957 2 C px
Vector 263 Occ=0.000000D+00 E= 3.558703D+00
MO Center= -6.0D-01, 4.3D-01, 1.6D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.135054 2 C s 69 2.781612 3 C px
97 2.224928 4 C s 10 -2.136241 1 C s
221 -1.946296 8 C s 250 -1.856369 9 O s
279 1.742828 10 O s 222 1.447577 8 C px
223 -1.426359 8 C py 68 -1.344491 3 C s
Vector 264 Occ=0.000000D+00 E= 3.565633D+00
MO Center= -1.2D-02, 6.6D-01, 1.3D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.120919 3 C s 10 3.220714 1 C s
97 -3.229969 4 C s 68 2.630166 3 C s
69 -2.553438 3 C px 130 -2.491505 5 C s
39 -2.336161 2 C s 279 -2.342427 10 O s
250 2.016363 9 O s 40 1.856399 2 C px
Vector 265 Occ=0.000000D+00 E= 3.580917D+00
MO Center= -4.5D-01, 3.7D-01, 1.3D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.658082 4 C s 68 -4.633784 3 C s
39 3.276460 2 C s 69 2.884178 3 C px
99 2.799546 4 C py 330 2.724489 14 H s
126 -2.298786 5 C s 320 1.971444 13 H s
169 -1.882274 6 C dxx 159 1.866710 6 C s
Vector 266 Occ=0.000000D+00 E= 3.608756D+00
MO Center= -2.8D-01, 1.8D-01, 9.8D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.319604 2 C s 69 3.524782 3 C px
68 -3.112895 3 C s 97 2.750181 4 C s
10 -2.720465 1 C s 221 -2.235952 8 C s
126 -2.082686 5 C s 99 1.728833 4 C py
41 -1.650631 2 C py 159 1.626509 6 C s
Vector 267 Occ=0.000000D+00 E= 3.613769D+00
MO Center= 2.0D-01, 8.4D-01, -2.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.669022 2 C s 126 -8.971062 5 C s
10 -8.918736 1 C s 68 -8.808605 3 C s
97 7.645177 4 C s 155 7.489261 6 C s
69 7.383395 3 C px 41 -4.871445 2 C py
300 -4.668175 11 H s 221 -4.229748 8 C s
Vector 268 Occ=0.000000D+00 E= 3.652881D+00
MO Center= 9.8D-01, 6.7D-01, -2.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.745345 3 C s 225 -4.246994 8 C s
10 -3.366931 1 C s 159 3.313536 6 C s
69 3.293516 3 C px 155 3.201560 6 C s
222 2.998827 8 C px 130 -2.701473 5 C s
82 2.620358 3 C dxx 310 2.503883 12 H s
Vector 269 Occ=0.000000D+00 E= 3.684362D+00
MO Center= -3.5D-01, 5.7D-01, 5.2D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.359198 6 C s 221 -3.713438 8 C s
126 -3.469483 5 C s 69 2.736650 3 C px
10 -2.646310 1 C s 225 2.154869 8 C s
53 -2.054361 2 C dxx 12 1.932335 1 C py
111 -1.879424 4 C dxx 127 1.837463 5 C px
Vector 270 Occ=0.000000D+00 E= 3.696190D+00
MO Center= -1.2D-01, 3.9D-01, -2.8D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -3.796341 6 C s 39 -3.583872 2 C s
10 3.549630 1 C s 69 -2.895057 3 C px
126 2.777938 5 C s 84 2.106656 3 C dxz
320 -2.052077 13 H s 93 1.956448 4 C s
111 1.733822 4 C dxx 98 1.645906 4 C px
Vector 271 Occ=0.000000D+00 E= 3.728834D+00
MO Center= -9.3D-02, 7.7D-01, 3.8D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 3.496162 8 C s 159 -2.829735 6 C s
69 2.424054 3 C px 130 -2.247815 5 C s
43 2.106786 2 C s 15 -2.014553 1 C px
11 1.569592 1 C px 44 -1.577319 2 C px
16 -1.536304 1 C py 64 -1.480249 3 C s
Vector 272 Occ=0.000000D+00 E= 3.735541D+00
MO Center= -7.3D-01, 7.3D-01, -6.1D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -7.826928 3 C s 39 7.594921 2 C s
155 7.613997 6 C s 97 7.007591 4 C s
126 -6.808468 5 C s 10 -5.868896 1 C s
41 -4.799595 2 C py 14 -4.702296 1 C s
69 4.212445 3 C px 156 3.615107 6 C px
Vector 273 Occ=0.000000D+00 E= 3.754025D+00
MO Center= 3.1D-01, 5.7D-01, -6.4D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.746502 3 C py 279 3.213286 10 O s
250 -3.047634 9 O s 97 2.873237 4 C s
310 2.865359 12 H s 14 2.811889 1 C s
300 -2.794039 11 H s 39 -2.711603 2 C s
56 -2.573079 2 C dyy 35 -2.309844 2 C s
Vector 274 Occ=0.000000D+00 E= 3.779932D+00
MO Center= 5.6D-01, 4.8D-01, -2.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.840780 1 C s 72 -3.950065 3 C s
44 2.866150 2 C px 68 2.465123 3 C s
221 -2.468033 8 C s 225 -2.132304 8 C s
56 -2.121416 2 C dyy 159 1.941652 6 C s
127 -1.840240 5 C px 35 -1.733855 2 C s
Vector 275 Occ=0.000000D+00 E= 3.811179D+00
MO Center= 1.8D+00, 1.9D+00, 6.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.654987 6 C s 39 3.565632 2 C s
69 3.414326 3 C px 126 -3.094208 5 C s
10 -2.964821 1 C s 97 2.797154 4 C s
41 -2.565274 2 C py 68 -2.056585 3 C s
221 -1.963402 8 C s 98 -1.744349 4 C px
Vector 276 Occ=0.000000D+00 E= 3.875015D+00
MO Center= 4.9D-01, 6.2D-01, -1.2D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.549594 4 C s 126 -12.121957 5 C s
155 9.721296 6 C s 68 -9.223201 3 C s
10 -8.545915 1 C s 25 7.004157 1 C dxy
39 6.931039 2 C s 54 5.111695 2 C dxy
156 4.721782 6 C px 300 4.447668 11 H s
Vector 277 Occ=0.000000D+00 E= 3.931559D+00
MO Center= -9.7D-01, 1.1D+00, -1.3D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.892657 3 C s 126 9.726310 5 C s
97 -8.537074 4 C s 39 -8.171646 2 C s
155 -7.304605 6 C s 10 6.053526 1 C s
25 -5.723243 1 C dxy 54 -4.206062 2 C dxy
156 -3.182581 6 C px 112 3.148694 4 C dxy
Vector 278 Occ=0.000000D+00 E= 3.939183D+00
MO Center= -4.9D-01, 9.4D-01, -1.4D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -8.724344 3 C s 39 8.409989 2 C s
126 -7.643110 5 C s 155 5.977456 6 C s
97 5.580308 4 C s 10 -5.114356 1 C s
25 4.540610 1 C dxy 112 -3.395343 4 C dxy
41 -3.373959 2 C py 141 -2.985950 5 C dxy
Vector 279 Occ=0.000000D+00 E= 3.952656D+00
MO Center= -3.2D-01, 6.8D-01, 9.0D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.368737 4 C s 126 -6.215607 5 C s
68 -4.635066 3 C s 54 4.104535 2 C dxy
10 -3.890645 1 C s 155 3.820921 6 C s
83 -3.715779 3 C dxy 39 3.179405 2 C s
70 3.152491 3 C py 99 3.047267 4 C py
Vector 280 Occ=0.000000D+00 E= 3.980222D+00
MO Center= -1.2D+00, 5.5D-01, 2.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 1.253766 8 C s 83 -1.054043 3 C dxy
14 -0.991881 1 C s 225 0.969498 8 C s
159 -0.777918 6 C s 171 0.757672 6 C dxz
335 -0.760456 14 H pz 56 -0.732152 2 C dyy
338 0.709605 14 H pz 165 -0.695713 6 C dxz
Vector 281 Occ=0.000000D+00 E= 3.987450D+00
MO Center= 4.7D-01, -8.7D-02, -4.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.344126 2 C s 10 -1.924828 1 C s
126 -1.856728 5 C s 130 -1.577644 5 C s
68 -1.465753 3 C s 97 1.451852 4 C s
83 -1.155091 3 C dxy 155 1.116777 6 C s
72 1.024429 3 C s 40 -1.016512 2 C px
Vector 282 Occ=0.000000D+00 E= 3.999006D+00
MO Center= -9.0D-01, 1.6D+00, -8.8D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.879859 3 C dxy 221 -0.849948 8 C s
56 0.706885 2 C dyy 305 0.708173 11 H pz
308 -0.690231 11 H pz 315 -0.687455 12 H pz
318 0.663939 12 H pz 28 0.623509 1 C dyz
57 -0.611239 2 C dyz 40 0.571800 2 C px
Vector 283 Occ=0.000000D+00 E= 4.040048D+00
MO Center= -1.8D-01, 6.9D-01, 6.5D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.477536 3 C s 39 -4.318828 2 C s
97 -3.616582 4 C s 72 -3.402021 3 C s
155 3.091244 6 C s 54 3.058578 2 C dxy
225 2.852820 8 C s 151 -2.298374 6 C s
112 -2.171602 4 C dxy 310 -2.163069 12 H s
Vector 284 Occ=0.000000D+00 E= 4.073661D+00
MO Center= 1.1D-02, 9.4D-01, 1.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.570254 4 C s 320 3.529645 13 H s
82 3.507096 3 C dxx 112 3.438676 4 C dxy
14 -3.420037 1 C s 68 -3.186512 3 C s
114 -3.094016 4 C dyy 93 -3.027572 4 C s
83 2.764512 3 C dxy 72 2.523468 3 C s
Vector 285 Occ=0.000000D+00 E= 4.085002D+00
MO Center= -6.7D-01, 9.7D-01, 3.3D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -11.633163 6 C s 10 11.430647 1 C s
97 -11.028367 4 C s 126 10.288808 5 C s
68 9.010831 3 C s 39 -5.400172 2 C s
300 5.103515 11 H s 6 -4.742309 1 C s
27 -4.052462 1 C dyy 156 -3.956345 6 C px
Vector 286 Occ=0.000000D+00 E= 4.099026D+00
MO Center= -7.2D-02, 3.6D-01, 1.8D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.615848 2 C s 68 -6.402675 3 C s
155 5.707930 6 C s 169 -5.242976 6 C dxx
10 -5.081041 1 C s 330 4.791034 14 H s
56 -3.719948 2 C dyy 151 -3.680612 6 C s
310 3.296500 12 H s 64 3.068030 3 C s
Vector 287 Occ=0.000000D+00 E= 4.116384D+00
MO Center= -3.4D-01, 9.4D-01, 1.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.743990 2 C s 10 -6.934318 1 C s
310 4.375968 12 H s 35 -3.636096 2 C s
330 -3.477902 14 H s 56 -3.323315 2 C dyy
72 -3.016601 3 C s 169 2.932895 6 C dxx
155 2.887932 6 C s 41 -2.749687 2 C py
Vector 288 Occ=0.000000D+00 E= 4.149926D+00
MO Center= -5.4D-01, 7.7D-01, 7.8D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.041555 5 C s 155 -4.275630 6 C s
93 4.092581 4 C s 320 -3.793206 13 H s
35 3.626693 2 C s 111 3.559475 4 C dxx
82 -3.481607 3 C dxx 114 3.463537 4 C dyy
122 -3.440939 5 C s 56 3.366002 2 C dyy
Vector 289 Occ=0.000000D+00 E= 4.173957D+00
MO Center= 5.0D-01, 6.3D-01, 1.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.465816 1 C s 39 -5.442761 2 C s
72 4.253718 3 C s 70 3.842724 3 C py
82 3.760296 3 C dxx 98 3.583525 4 C px
126 3.558340 5 C s 155 -2.858700 6 C s
112 2.496953 4 C dxy 99 2.375536 4 C py
Vector 290 Occ=0.000000D+00 E= 4.194980D+00
MO Center= 2.9D-01, 1.0D+00, 2.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 3.626211 6 C dxx 330 -3.462413 14 H s
72 -3.175626 3 C s 39 -2.800934 2 C s
155 2.524777 6 C s 14 2.418979 1 C s
141 -2.325511 5 C dxy 143 -2.197396 5 C dyy
151 1.936221 6 C s 112 -1.922584 4 C dxy
Vector 291 Occ=0.000000D+00 E= 4.223454D+00
MO Center= 1.3D+00, 1.5D+00, 4.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.477145 3 C s 130 -4.761268 5 C s
6 -2.654874 1 C s 126 2.628176 5 C s
310 -2.616322 12 H s 93 2.438727 4 C s
320 -2.419575 13 H s 68 -2.384949 3 C s
114 2.369722 4 C dyy 10 2.267814 1 C s
Vector 292 Occ=0.000000D+00 E= 4.280981D+00
MO Center= -1.9D+00, 7.0D-01, 5.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 5.359873 6 C py 12 3.855303 1 C py
126 3.682843 5 C s 11 3.402871 1 C px
127 -3.357216 5 C px 128 3.211859 5 C py
10 -3.181888 1 C s 40 2.912977 2 C px
6 2.814591 1 C s 24 2.713008 1 C dxx
Vector 293 Occ=0.000000D+00 E= 4.317180D+00
MO Center= -2.0D-01, 1.4D+00, 2.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.877370 1 C s 39 -4.842889 2 C s
25 -4.436451 1 C dxy 40 4.123261 2 C px
11 3.842197 1 C px 130 3.520539 5 C s
54 -3.194281 2 C dxy 70 -3.130143 3 C py
225 3.125643 8 C s 172 2.819312 6 C dyy
Vector 294 Occ=0.000000D+00 E= 4.355839D+00
MO Center= -1.8D-01, 1.2D+00, 6.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.848054 2 C s 25 5.250543 1 C dxy
310 -5.197921 12 H s 54 4.889657 2 C dxy
130 -4.683137 5 C s 68 -4.584666 3 C s
300 4.578851 11 H s 14 4.008685 1 C s
70 -3.964686 3 C py 10 -3.913323 1 C s
Vector 295 Occ=0.000000D+00 E= 4.396058D+00
MO Center= -1.9D-01, -5.4D-02, -2.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 7.065137 3 C py 40 -5.648455 2 C px
127 5.294202 5 C px 98 5.255871 4 C px
157 -4.657990 6 C py 99 4.154463 4 C py
11 -3.835548 1 C px 68 -3.177325 3 C s
126 2.985518 5 C s 72 -2.818447 3 C s
Vector 296 Occ=0.000000D+00 E= 4.479785D+00
MO Center= -2.4D-01, 1.7D-01, -9.0D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.599545 1 C s 85 4.563244 3 C dyy
172 -4.298349 6 C dyy 112 -4.045598 4 C dxy
53 -3.925761 2 C dxx 35 -3.902329 2 C s
141 -3.888337 5 C dxy 64 3.851798 3 C s
24 3.645745 1 C dxx 151 -3.529167 6 C s
Vector 297 Occ=0.000000D+00 E= 4.537022D+00
MO Center= -6.0D-02, 4.4D-01, -9.6D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.167690 3 C s 97 -7.152772 4 C s
39 -7.106163 2 C s 112 6.237302 4 C dxy
330 -5.855985 14 H s 72 -4.848837 3 C s
169 4.845035 6 C dxx 85 -4.654607 3 C dyy
300 4.364137 11 H s 221 3.899290 8 C s
Vector 298 Occ=0.000000D+00 E= 4.601789D+00
MO Center= -1.8D+00, -1.9D+00, 5.8D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 11.737766 7 Cl s 196 -8.494880 7 Cl s
155 6.656380 6 C s 179 6.328499 7 Cl s
97 5.888928 4 C s 126 -5.881595 5 C s
68 -4.710086 3 C s 206 -4.499342 7 Cl dxx
209 -4.478220 7 Cl dyy 211 -4.418426 7 Cl dzz
Vector 299 Occ=0.000000D+00 E= 4.676386D+00
MO Center= -9.4D-01, 1.2D+00, 1.2D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.913830 2 C s 320 2.627334 13 H s
72 -2.046218 3 C s 155 2.040324 6 C s
10 2.020100 1 C s 300 -1.944998 11 H s
97 -1.903742 4 C s 112 1.825676 4 C dxy
68 -1.608337 3 C s 126 -1.604949 5 C s
Vector 300 Occ=0.000000D+00 E= 4.809586D+00
MO Center= -5.3D-01, 3.6D-01, -4.1D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.987047 7 Cl s 68 2.920666 3 C s
72 2.836412 3 C s 155 -2.737022 6 C s
310 -2.712624 12 H s 330 2.420267 14 H s
112 2.155809 4 C dxy 130 -2.021838 5 C s
56 2.010739 2 C dyy 169 -1.998404 6 C dxx
Vector 301 Occ=0.000000D+00 E= 4.929838D+00
MO Center= -4.7D-01, 6.1D-01, -1.6D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.426645 4 C dxy 225 -2.310331 8 C s
97 -2.279569 4 C s 320 2.137934 13 H s
25 -2.042156 1 C dxy 155 -1.939724 6 C s
180 1.864603 7 Cl s 73 1.853586 3 C px
10 1.671054 1 C s 141 1.661288 5 C dxy
Vector 302 Occ=0.000000D+00 E= 5.014114D+00
MO Center= 2.7D+00, 1.7D+00, 3.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.367053 3 C s 14 -5.357144 1 C s
44 -3.428466 2 C px 130 -2.922566 5 C s
102 -1.881719 4 C px 15 -1.861678 1 C px
103 -1.814420 4 C py 131 -1.720978 5 C px
278 -1.342139 10 O pz 159 -1.334280 6 C s
Vector 303 Occ=0.000000D+00 E= 5.060424D+00
MO Center= 1.6D+00, -2.2D-01, -3.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.522832 5 C s 72 -3.032318 3 C s
102 2.225194 4 C px 39 1.541990 2 C s
10 -1.510140 1 C s 249 -1.140004 9 O pz
155 1.074037 6 C s 73 -0.971438 3 C px
123 -0.947510 5 C px 151 -0.935164 6 C s
Vector 304 Occ=0.000000D+00 E= 5.082357D+00
MO Center= -1.9D-01, 2.4D-01, -1.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.752676 3 C s 130 -3.108337 5 C s
14 -2.285144 1 C s 225 -2.139051 8 C s
160 1.980299 6 C px 221 -1.957177 8 C s
151 -1.647528 6 C s 152 -1.512111 6 C px
131 -1.421853 5 C px 123 -1.274686 5 C px
Vector 305 Occ=0.000000D+00 E= 5.091916D+00
MO Center= 4.5D-01, 3.7D-01, -5.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.246686 3 C dxy 130 -1.988535 5 C s
35 1.634672 2 C s 132 -1.626470 5 C py
66 -1.596465 3 C py 95 -1.553143 4 C py
45 1.483694 2 C py 37 -1.445695 2 C py
72 1.356895 3 C s 70 -1.327530 3 C py
Vector 306 Occ=0.000000D+00 E= 5.170191D+00
MO Center= -1.3D+00, 1.6D+00, -1.1D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 4.579301 1 C dxy 169 3.868480 6 C dxx
54 3.844624 2 C dxy 300 3.631061 11 H s
27 -3.386149 1 C dyy 330 -2.985142 14 H s
6 -2.940044 1 C s 97 2.927245 4 C s
56 2.888941 2 C dyy 310 -2.834571 12 H s
Vector 307 Occ=0.000000D+00 E= 5.267718D+00
MO Center= 4.9D-01, 2.0D-01, -1.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.708656 5 C s 123 2.108886 5 C px
170 -2.117109 6 C dxy 153 -2.104566 6 C py
72 -1.975829 3 C s 94 1.980799 4 C px
66 1.801100 3 C py 36 -1.660262 2 C px
54 1.614959 2 C dxy 7 -1.599598 1 C px
Vector 308 Occ=0.000000D+00 E= 5.300808D+00
MO Center= 1.4D+00, 2.2D-01, -2.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 4.186291 3 C dxy 56 2.223665 2 C dyy
66 -2.119860 3 C py 36 1.904435 2 C px
130 1.880456 5 C s 236 1.695806 8 C dxy
222 1.678394 8 C px 72 -1.668832 3 C s
69 1.607443 3 C px 7 1.575793 1 C px
Vector 309 Occ=0.000000D+00 E= 5.609387D+00
MO Center= 2.6D+00, 1.5D+00, 3.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.806941 3 C s 276 1.788501 10 O px
221 -1.734630 8 C s 130 -1.645375 5 C s
250 -1.512809 9 O s 238 1.389306 8 C dyy
85 -1.241292 3 C dyy 222 1.188615 8 C px
68 1.175285 3 C s 217 1.178848 8 C s
Vector 310 Occ=0.000000D+00 E= 6.022641D+00
MO Center= 2.6D+00, 1.2D+00, 1.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.646527 3 C s 14 -1.865891 1 C s
218 1.647603 8 C px 112 1.523001 4 C dxy
221 -1.478312 8 C s 277 1.367959 10 O py
82 1.335929 3 C dxx 39 -1.300034 2 C s
85 -1.291818 3 C dyy 54 -1.276280 2 C dxy
Vector 311 Occ=0.000000D+00 E= 6.372944D+00
MO Center= 2.7D+00, 4.3D-01, -2.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
236 2.460673 8 C dxy 219 2.339612 8 C py
97 2.319042 4 C s 217 -1.676769 8 C s
248 1.643276 9 O py 250 1.380177 9 O s
70 1.314434 3 C py 220 1.233238 8 C pz
237 1.198407 8 C dxz 265 -1.077733 9 O dxy
Vector 312 Occ=0.000000D+00 E= 6.786591D+00
MO Center= 2.9D+00, 1.3D-01, -3.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.388667 3 C py 260 -1.338032 9 O dxz
39 -1.143662 2 C s 98 0.785132 4 C px
262 -0.743224 9 O dyz 130 0.687903 5 C s
266 0.690902 9 O dxz 14 -0.656711 1 C s
225 0.581121 8 C s 99 0.535908 4 C py
Vector 313 Occ=0.000000D+00 E= 6.860015D+00
MO Center= 2.8D+00, 1.4D+00, 2.4D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
289 1.504488 10 O dxz 70 -1.270460 3 C py
97 -1.002309 4 C s 40 0.939590 2 C px
130 -0.925454 5 C s 39 0.908443 2 C s
288 -0.892986 10 O dxy 295 -0.869820 10 O dxz
294 0.590064 10 O dxy 83 -0.547097 3 C dxy
Vector 314 Occ=0.000000D+00 E= 6.878686D+00
MO Center= 2.9D+00, -1.8D-01, -5.3D-01, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.933228 3 C s 236 -1.147186 8 C dxy
259 -1.144639 9 O dxy 14 -1.119093 1 C s
127 -0.986943 5 C px 223 -0.958121 8 C py
126 -0.907766 5 C s 279 0.901528 10 O s
250 -0.880416 9 O s 98 -0.860801 4 C px
Vector 315 Occ=0.000000D+00 E= 6.973141D+00
MO Center= 2.8D+00, 1.3D+00, 1.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.936796 10 O dyz 97 -0.889222 4 C s
72 -0.879447 3 C s 70 -0.813399 3 C py
290 -0.772737 10 O dyy 225 0.736181 8 C s
292 0.704522 10 O dzz 297 -0.660700 10 O dyz
159 -0.653608 6 C s 54 -0.615431 2 C dxy
Vector 316 Occ=0.000000D+00 E= 7.087804D+00
MO Center= 2.9D+00, 6.8D-02, -4.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 0.952887 9 O dxz 262 -0.838569 9 O dyz
85 0.820424 3 C dyy 72 -0.793978 3 C s
69 -0.777868 3 C px 266 -0.750268 9 O dxz
268 0.680551 9 O dyz 289 -0.661249 10 O dxz
112 -0.655290 4 C dxy 261 0.623741 9 O dyy
Vector 317 Occ=0.000000D+00 E= 7.174150D+00
MO Center= 2.8D+00, 1.1D+00, 8.1D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 2.903898 10 O s 236 2.104087 8 C dxy
83 1.631231 3 C dxy 223 -1.613177 8 C py
280 -1.355529 10 O px 217 -1.050360 8 C s
340 -0.982934 15 H s 254 -0.959094 9 O s
298 -0.879901 10 O dzz 237 0.837665 8 C dxz
Vector 318 Occ=0.000000D+00 E= 7.228072D+00
MO Center= 2.8D+00, 6.0D-01, -1.4D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.406146 9 O s 279 -2.855687 10 O s
223 1.896859 8 C py 236 1.690721 8 C dxy
83 1.330776 3 C dxy 252 1.270957 9 O py
221 1.089674 8 C s 291 1.080551 10 O dyz
224 1.025059 8 C pz 283 -1.001023 10 O s
Vector 319 Occ=0.000000D+00 E= 7.307013D+00
MO Center= 2.9D+00, 5.5D-01, -1.7D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 3.626757 10 O s 250 2.586925 9 O s
72 -2.476303 3 C s 238 -2.103291 8 C dyy
340 -1.897947 15 H s 280 -1.792807 10 O px
14 1.689707 1 C s 69 1.616834 3 C px
239 -1.471965 8 C dyz 283 -1.466519 10 O s
Vector 320 Occ=0.000000D+00 E= 7.394002D+00
MO Center= 2.9D+00, 1.0D+00, 5.2D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.620174 9 O s 68 -3.026420 3 C s
235 -2.765036 8 C dxx 225 2.732984 8 C s
279 2.671856 10 O s 39 2.608165 2 C s
217 -2.388939 8 C s 159 -1.921436 6 C s
238 -1.905883 8 C dyy 97 1.863158 4 C s
Vector 321 Occ=0.000000D+00 E= 7.487972D+00
MO Center= 2.9D+00, 1.4D+00, 2.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 1.845609 15 H s 279 -1.690468 10 O s
294 1.583814 10 O dxy 225 1.551127 8 C s
288 -1.460651 10 O dxy 222 -1.419388 8 C px
159 -1.402322 6 C s 130 1.356331 5 C s
72 -1.305555 3 C s 69 -1.264689 3 C px
Vector 322 Occ=0.000000D+00 E= 8.529865D+00
MO Center= -8.1D-01, 3.2D-01, 4.8D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.354012 5 C s 151 3.145143 6 C s
93 3.008603 4 C s 35 2.843206 2 C s
6 2.745705 1 C s 155 2.564469 6 C s
97 2.386004 4 C s 64 2.373111 3 C s
126 2.259136 5 C s 196 -2.180743 7 Cl s
Vector 323 Occ=0.000000D+00 E= 8.662528D+00
MO Center= -6.6D-01, 5.6D-01, 2.5D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -4.065434 5 C s 35 3.989612 2 C s
126 -3.261700 5 C s 6 3.114447 1 C s
39 2.917750 2 C s 10 2.475685 1 C s
93 -2.313549 4 C s 97 -1.972297 4 C s
139 1.822760 5 C dzz 52 -1.810556 2 C dzz
Vector 324 Occ=0.000000D+00 E= 8.679928D+00
MO Center= -4.8D-01, 4.5D-01, -5.2D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.249203 3 C s 151 -3.540028 6 C s
68 3.393733 3 C s 93 3.134444 4 C s
155 -3.139395 6 C s 6 -2.713202 1 C s
72 -2.046154 3 C s 81 -1.941887 3 C dzz
10 -1.921493 1 C s 76 -1.917926 3 C dxx
Vector 325 Occ=0.000000D+00 E= 8.837403D+00
MO Center= 2.1D+00, 5.7D-01, -1.2D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 8.034804 8 C s 217 5.694301 8 C s
72 -5.295923 3 C s 232 -3.074486 8 C dyy
234 -3.053749 8 C dzz 229 -3.035514 8 C dxx
238 -2.993532 8 C dyy 130 2.884007 5 C s
240 -2.773398 8 C dzz 235 -2.745970 8 C dxx
Vector 326 Occ=0.000000D+00 E= 8.909325D+00
MO Center= -7.0D-01, 4.1D-01, 5.5D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.189048 5 C s 72 -6.241245 3 C s
39 -5.677805 2 C s 126 -5.205800 5 C s
225 4.880874 8 C s 155 4.047582 6 C s
122 -3.263378 5 C s 68 3.068141 3 C s
35 -3.042624 2 C s 159 -3.018860 6 C s
Vector 327 Occ=0.000000D+00 E= 8.920211D+00
MO Center= -7.4D-01, 5.4D-01, -2.6D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.440656 3 C s 14 -6.643429 1 C s
10 5.645751 1 C s 97 5.095158 4 C s
155 -5.021678 6 C s 68 -4.320078 3 C s
6 3.044006 1 C s 93 2.804208 4 C s
151 -2.671218 6 C s 64 -2.459757 3 C s
Vector 328 Occ=0.000000D+00 E= 9.026443D+00
MO Center= -4.0D-01, 5.7D-01, -7.3D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.256715 3 C s 39 -6.762931 2 C s
97 -6.526357 4 C s 10 6.360973 1 C s
126 5.925585 5 C s 155 -5.625221 6 C s
35 -2.521024 2 C s 64 2.398713 3 C s
6 2.353450 1 C s 93 -2.342746 4 C s
Vector 329 Occ=0.000000D+00 E= 1.434541D+01
MO Center= -2.0D+00, -2.3D+00, 6.7D-02, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 5.539010 7 Cl s 179 4.866830 7 Cl s
196 -3.801911 7 Cl s 177 -3.142996 7 Cl s
200 -2.657924 7 Cl dxx 203 -2.659147 7 Cl dyy
205 -2.659934 7 Cl dzz 206 -2.169555 7 Cl dxx
209 -2.155404 7 Cl dyy 211 -2.161025 7 Cl dzz
Vector 330 Occ=0.000000D+00 E= 1.762442D+01
MO Center= 2.9D+00, 1.1D+00, 9.4D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.497543 10 O s 279 4.618808 10 O s
246 4.407108 9 O s 72 -3.760707 3 C s
250 3.365499 9 O s 225 2.933035 8 C s
287 -2.739035 10 O dxx 290 -2.730768 10 O dyy
292 -2.742709 10 O dzz 130 2.213180 5 C s
Vector 331 Occ=0.000000D+00 E= 1.785491D+01
MO Center= 2.9D+00, 3.5D-01, -2.7D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.255046 9 O s 250 6.167049 9 O s
275 -4.231360 10 O s 279 -4.230581 10 O s
258 -2.749975 9 O dxx 261 -2.747402 9 O dyy
263 -2.750164 9 O dzz 264 -2.328013 9 O dxx
269 -2.338466 9 O dzz 267 -2.297081 9 O dyy
Vector 332 Occ=0.000000D+00 E= 2.586300D+01
MO Center= -2.0D+00, -2.3D+00, 6.7D-02, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 3.444171 7 Cl pz 183 3.412730 7 Cl pz
189 -2.434713 7 Cl pz 192 1.291208 7 Cl pz
195 -0.615041 7 Cl pz 199 0.289216 7 Cl pz
144 0.176126 5 C dyz 72 -0.155892 3 C s
104 -0.154019 4 C pz 162 -0.145737 6 C pz
Vector 333 Occ=0.000000D+00 E= 2.622085D+01
MO Center= -2.0D+00, -2.3D+00, 6.7D-02, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.132504 7 Cl px 181 3.114283 7 Cl px
187 -2.279114 7 Cl px 14 1.944138 1 C s
127 -1.887421 5 C px 97 1.800110 4 C s
185 -1.510966 7 Cl py 182 -1.502193 7 Cl py
155 -1.453840 6 C s 98 -1.364825 4 C px
Vector 334 Occ=0.000000D+00 E= 2.767542D+01
MO Center= -2.0D+00, -2.3D+00, 6.6D-02, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.909327 4 C s 155 4.734606 6 C s
126 -4.120753 5 C s 68 -3.816508 3 C s
10 -3.688312 1 C s 182 -3.264254 7 Cl py
185 -3.239889 7 Cl py 128 -2.802914 5 C py
188 2.659530 7 Cl py 39 2.561952 2 C s
Vector 335 Occ=0.000000D+00 E= 3.452118D+01
MO Center= -7.3D-01, 5.1D-01, 6.1D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.968636 1 C s 6 2.742887 1 C s
97 2.750081 4 C s 126 2.742772 5 C s
151 2.714352 6 C s 35 2.700671 2 C s
196 -2.711947 7 Cl s 93 2.666091 4 C s
122 2.391691 5 C s 155 2.339517 6 C s
Vector 336 Occ=0.000000D+00 E= 3.564643D+01
MO Center= -2.5D-02, 3.4D-01, -3.1D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 6.939590 8 C s 155 -5.917099 6 C s
151 -4.000655 6 C s 97 3.613537 4 C s
217 3.355844 8 C s 147 3.104506 6 C s
213 -2.945650 8 C s 68 -2.688725 3 C s
169 2.437065 6 C dxx 240 -2.137525 8 C dzz
Vector 337 Occ=0.000000D+00 E= 3.582806D+01
MO Center= 7.2D-02, 6.7D-01, -1.6D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.473815 2 C s 35 4.142509 2 C s
93 -3.925015 4 C s 130 -3.750285 5 C s
97 -3.638560 4 C s 14 3.337597 1 C s
31 -3.251565 2 C s 89 2.851208 4 C s
221 2.615590 8 C s 53 -2.423385 2 C dxx
Vector 338 Occ=0.000000D+00 E= 3.591386D+01
MO Center= -9.3D-01, 9.9D-01, 2.4D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.710292 1 C s 14 -7.691887 1 C s
72 6.689514 3 C s 6 4.276794 1 C s
68 -3.678649 3 C s 2 -3.575306 1 C s
97 3.576432 4 C s 126 -3.373557 5 C s
155 -2.843476 6 C s 27 -2.813930 1 C dyy
Vector 339 Occ=0.000000D+00 E= 3.605755D+01
MO Center= 4.7D-01, 6.8D-01, -4.0D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.906419 3 C s 221 -5.710094 8 C s
130 -5.301658 5 C s 155 -4.455554 6 C s
225 -4.170153 8 C s 217 -3.567966 8 C s
39 3.150155 2 C s 159 3.083319 6 C s
35 3.049214 2 C s 213 2.938544 8 C s
Vector 340 Occ=0.000000D+00 E= 3.613485D+01
MO Center= -1.8D-01, -5.1D-02, -4.3D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.550090 3 C s 68 -6.123795 3 C s
130 -5.941760 5 C s 126 5.773142 5 C s
225 -4.741750 8 C s 64 -4.626733 3 C s
122 4.157657 5 C s 60 3.389763 3 C s
118 -3.107396 5 C s 143 -2.724683 5 C dyy
Vector 341 Occ=0.000000D+00 E= 3.648643D+01
MO Center= -3.6D-01, 3.1D-01, -8.4D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -5.547974 4 C s 68 5.163910 3 C s
126 5.001233 5 C s 39 -3.875328 2 C s
155 -3.812878 6 C s 10 3.570074 1 C s
221 -3.393294 8 C s 93 -3.111877 4 C s
35 -3.041007 2 C s 151 -3.023942 6 C s
Vector 342 Occ=0.000000D+00 E= 6.693488D+01
MO Center= 2.9D+00, 8.3D-01, -3.4D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -4.102318 9 O s 72 4.053302 3 C s
275 -4.059164 10 O s 279 -3.908834 10 O s
246 -3.570070 9 O s 225 -3.342350 8 C s
271 3.219262 10 O s 242 2.887701 9 O s
130 -2.383482 5 C s 283 2.116048 10 O s
Vector 343 Occ=0.000000D+00 E= 6.760670D+01
MO Center= 2.9D+00, 6.1D-01, -1.5D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 5.785580 9 O s 279 -4.951832 10 O s
246 3.840493 9 O s 275 -3.487453 10 O s
242 -3.259311 9 O s 271 2.929425 10 O s
283 2.178186 10 O s 241 2.025093 9 O s
264 -1.952435 9 O dxx 269 -1.961154 9 O dzz
Vector 344 Occ=0.000000D+00 E= 2.211153D+02
MO Center= -2.0D+00, -2.3D+00, 6.7D-02, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 1.979250 7 Cl s 177 -1.767261 7 Cl s
175 -1.555325 7 Cl s 180 1.240130 7 Cl s
179 1.087336 7 Cl s 196 -0.871921 7 Cl s
178 0.772379 7 Cl s 200 -0.627890 7 Cl dxx
203 -0.628065 7 Cl dyy 205 -0.628298 7 Cl dzz
center of mass
--------------
x = -0.00843173 y = -0.13471919 z = -0.01041631
moments of inertia (a.u.)
------------------
1287.227056372169 -796.214102281713 56.621869923239
-796.214102281713 2117.969433214200 -32.629398357853
56.621869923239 -32.629398357853 3340.809774683355
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 -1.376816 -0.440321 -0.440321 -0.496174
1 0 1 0 1.271397 1.889669 1.889669 -2.507941
1 0 0 1 0.491371 0.321428 0.321428 -0.151485
2 2 0 0 -56.245987 -563.387764 -563.387764 1070.529542
2 1 1 0 -0.792429 -194.488880 -194.488880 388.185331
2 1 0 1 2.480186 13.898497 13.898497 -25.316808
2 0 2 0 -42.843528 -350.143471 -350.143471 657.443413
2 0 1 1 0.773777 -9.635019 -9.635019 20.043816
2 0 0 2 -49.092030 -33.206134 -33.206134 17.320238
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 15
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 348
number of shells: 144
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
Cl 1.00 88 18.0 590
O 0.60 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 754
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=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.712567 3.063377 0.014839 -0.000008 -0.000212 -0.000678
2 C -0.095211 3.263218 -0.016664 -0.000134 -0.000397 0.000086
3 C 1.392696 1.087492 -0.056637 0.000087 -0.000475 0.000379
4 C 0.245273 -1.284583 -0.046553 0.000122 0.000792 0.000634
5 C -2.363524 -1.449769 0.046045 -0.000088 -0.000975 0.000116
6 C -3.864585 0.707577 0.064440 0.000033 0.000829 -0.000254
7 Cl -3.801457 -4.432098 0.126543 0.000384 0.000428 0.000139
8 C 4.220265 1.158484 -0.197683 -0.000321 0.000974 -0.000513
9 O 5.458922 -0.516339 -1.093668 -0.000403 -0.000425 -0.000585
10 O 5.370658 3.238665 0.767786 -0.002073 0.001420 0.002341
11 H -3.863833 4.748167 -0.003280 0.000435 -0.000484 -0.000217
12 H 0.754571 5.121491 -0.083525 -0.000057 -0.000191 0.000648
13 H 1.405871 -2.958107 -0.126069 -0.000181 0.000338 -0.000257
14 H -5.895877 0.538897 0.114939 0.000495 0.000147 0.000148
15 H 4.157152 4.333884 1.555552 0.001709 -0.001768 -0.001987
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 61.08 |
----------------------------------------
| WALL | 0.03 | 61.17 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 6 -880.58143778 -1.1D-04 0.00307 0.00049 0.03506 0.13741 2598.1
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 1.38918 -0.00071
2 Stretch 1 6 1.38796 -0.00080
3 Stretch 1 11 1.07987 -0.00064
4 Stretch 2 3 1.39499 -0.00072
5 Stretch 2 12 1.08188 -0.00022
6 Stretch 3 4 1.39440 -0.00093
7 Stretch 3 8 1.49862 -0.00104
8 Stretch 4 5 1.38415 -0.00053
9 Stretch 4 13 1.07853 -0.00037
10 Stretch 5 6 1.39081 0.00003
11 Stretch 5 7 1.75256 -0.00055
12 Stretch 6 14 1.07894 -0.00050
13 Stretch 8 9 1.19997 0.00033
14 Stretch 8 10 1.35770 -0.00031
15 Stretch 10 15 0.96023 -0.00307
16 Bend 1 2 3 120.00659 0.00009
17 Bend 1 2 12 118.94713 -0.00004
18 Bend 1 6 5 119.09574 -0.00009
19 Bend 1 6 14 120.82089 -0.00001
20 Bend 2 1 6 120.43209 0.00005
21 Bend 2 1 11 119.96899 -0.00008
22 Bend 2 3 4 119.81118 0.00021
23 Bend 2 3 8 122.92995 -0.00014
24 Bend 3 2 12 121.00302 -0.00005
25 Bend 3 4 5 119.42552 0.00009
26 Bend 3 4 13 119.40976 -0.00007
27 Bend 3 8 9 123.13074 -0.00029
28 Bend 3 8 10 116.69643 -0.00022
29 Bend 4 3 8 117.22771 -0.00007
30 Bend 4 5 6 121.20077 -0.00036
31 Bend 4 5 7 119.39101 0.00004
32 Bend 5 4 13 121.16291 -0.00002
33 Bend 5 6 14 120.08335 0.00010
34 Bend 6 1 11 119.59879 0.00002
35 Bend 6 5 7 119.40753 0.00032
36 Bend 8 10 15 110.66276 -0.00034
37 Bend 9 8 10 120.17134 0.00051
38 Torsion 1 2 3 4 -0.45829 -0.00021
39 Torsion 1 2 3 8 177.45365 -0.00026
40 Torsion 1 6 5 4 -0.66566 -0.00010
41 Torsion 1 6 5 7 179.63837 -0.00006
42 Torsion 2 1 6 5 -0.90120 -0.00006
43 Torsion 2 1 6 14 179.15471 -0.00013
44 Torsion 2 3 4 5 -1.07866 0.00005
45 Torsion 2 3 4 13 178.43638 -0.00001
46 Torsion 2 3 8 9 -153.09033 0.00009
47 Torsion 2 3 8 10 27.35290 0.00019
48 Torsion 3 2 1 6 1.45906 0.00022
49 Torsion 3 2 1 11 -178.40993 0.00013
50 Torsion 3 4 5 6 1.65309 0.00010
51 Torsion 3 4 5 7 -178.65089 0.00007
52 Torsion 3 8 10 15 5.00945 -0.00035
53 Torsion 4 3 2 12 -178.04109 -0.00016
54 Torsion 4 3 8 9 24.87218 0.00004
55 Torsion 4 3 8 10 -154.68460 0.00015
56 Torsion 4 5 6 14 179.27885 -0.00003
57 Torsion 5 4 3 8 -179.10772 0.00010
58 Torsion 5 6 1 11 178.96828 0.00003
59 Torsion 6 1 2 12 179.09141 0.00017
60 Torsion 6 5 4 13 -177.85320 0.00016
61 Torsion 7 5 4 13 1.84282 0.00012
62 Torsion 7 5 6 14 -0.41711 0.00001
63 Torsion 8 3 2 12 -0.12916 -0.00021
64 Torsion 8 3 4 13 0.40731 0.00004
65 Torsion 9 8 10 15 -174.56122 -0.00024
66 Torsion 11 1 2 12 -0.77758 0.00007
67 Torsion 11 1 6 14 -0.97582 -0.00004
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=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
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 : 15
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 348
number of shells: 144
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
Cl 1.00 88 18.0 590
O 0.60 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 754
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 : 8.86781E-07
Largest S eigenvalue : 7.85398E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
8.87D-07 1.86D-06 4.81D-06 7.85D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 2601.6
Time prior to 1st pass: 2601.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250070
Stack Space remaining (MW): 62.26 62256996
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -880.5811777768 -1.43D+03 2.96D-04 1.62D-03 2627.0
d= 0,ls=0.0,diis 2 -880.5814779359 -3.00D-04 4.57D-05 4.25D-05 2651.8
d= 0,ls=0.0,diis 3 -880.5814779974 -6.15D-08 2.87D-05 6.67D-05 2677.1
d= 0,ls=0.0,diis 4 -880.5814834452 -5.45D-06 7.29D-06 5.28D-06 2701.9
d= 0,ls=0.0,diis 5 -880.5814838389 -3.94D-07 3.05D-06 1.06D-06 2726.4
Total DFT energy = -880.581483838946
One electron energy = -2296.810317327328
Coulomb energy = 951.755209093764
Exchange-Corr. energy = -85.326700716035
Nuclear repulsion energy = 549.800325110653
Numeric. integr. density = 80.000012259963
Total iterative time = 124.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.015710D+02
MO Center= -2.0D+00, -2.3D+00, 5.6D-02, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.653933 7 Cl s 175 0.411634 7 Cl s
Vector 2 Occ=2.000000D+00 E=-1.919216D+01
MO Center= 2.8D+00, 1.7D+00, 3.9D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.552680 10 O s 271 0.463345 10 O s
279 0.034482 10 O s
Vector 3 Occ=2.000000D+00 E=-1.912928D+01
MO Center= 2.9D+00, -2.8D-01, -5.6D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.552660 9 O s 242 0.463370 9 O s
250 0.039071 9 O s
Vector 4 Occ=2.000000D+00 E=-1.032620D+01
MO Center= 2.2D+00, 6.1D-01, -9.9D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.565294 8 C s 213 0.453033 8 C s
221 0.065464 8 C s 72 -0.039626 3 C s
217 0.031873 8 C s
Vector 5 Occ=2.000000D+00 E=-1.026618D+01
MO Center= -1.3D+00, -7.7D-01, 2.0D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565247 5 C s 118 0.452801 5 C s
126 0.050179 5 C s 130 -0.042916 5 C s
122 0.036245 5 C s 72 0.030551 3 C s
Vector 6 Occ=2.000000D+00 E=-1.022802D+01
MO Center= 7.4D-01, 5.8D-01, -2.8D-02, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564675 3 C s 60 0.452191 3 C s
72 -0.054728 3 C s 68 0.051986 3 C s
64 0.036052 3 C s 225 0.026444 8 C s
14 0.025725 1 C s
Vector 7 Occ=2.000000D+00 E=-1.022036D+01
MO Center= -6.0D-02, 1.7D+00, -5.3D-03, r^2= 4.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.562695 2 C s 31 0.450727 2 C s
1 0.048330 1 C s 39 0.044530 2 C s
35 0.040091 2 C s 2 0.038802 1 C s
130 -0.032087 5 C s
Vector 8 Occ=2.000000D+00 E=-1.021798D+01
MO Center= -2.0D+00, 4.6D-01, 3.3D-02, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.545652 6 C s 147 0.437169 6 C s
1 0.146062 1 C s 2 0.117109 1 C s
155 0.052809 6 C s 72 -0.036340 3 C s
151 0.035169 6 C s
Vector 9 Occ=2.000000D+00 E=-1.021679D+01
MO Center= -1.5D+00, 1.5D+00, 1.5D-02, r^2= 1.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.543798 1 C s 2 0.435673 1 C s
146 -0.147088 6 C s 147 -0.117770 6 C s
10 0.051580 1 C s 30 -0.045637 2 C s
14 -0.037095 1 C s 31 -0.036496 2 C s
72 0.036346 3 C s 6 0.034759 1 C s
Vector 10 Occ=2.000000D+00 E=-1.021531D+01
MO Center= 1.3D-01, -6.8D-01, -2.7D-02, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564989 4 C s 89 0.452580 4 C s
97 0.044112 4 C s 93 0.038905 4 C s
14 -0.032668 1 C s
Vector 11 Occ=2.000000D+00 E=-9.485417D+00
MO Center= -2.0D+00, -2.3D+00, 5.6D-02, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.612123 7 Cl s 177 0.500740 7 Cl s
176 -0.327277 7 Cl s 175 -0.121772 7 Cl s
Vector 12 Occ=2.000000D+00 E=-7.249886D+00
MO Center= -2.0D+00, -2.3D+00, 5.6D-02, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 1.110039 7 Cl py 181 0.537230 7 Cl px
185 0.300188 7 Cl py 184 0.145283 7 Cl px
188 0.047545 7 Cl py 183 -0.026496 7 Cl pz
Vector 13 Occ=2.000000D+00 E=-7.240244D+00
MO Center= -2.0D+00, -2.3D+00, 5.6D-02, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.233312 7 Cl pz 186 0.333388 7 Cl pz
189 0.052130 7 Cl pz 181 0.038178 7 Cl px
Vector 14 Occ=2.000000D+00 E=-7.239816D+00
MO Center= -2.0D+00, -2.3D+00, 5.6D-02, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 1.110145 7 Cl px 182 -0.537987 7 Cl py
184 0.300099 7 Cl px 185 -0.145431 7 Cl py
187 0.046833 7 Cl px 183 -0.029584 7 Cl pz
Vector 15 Occ=2.000000D+00 E=-1.122465D+00
MO Center= 2.6D+00, 1.1D+00, 1.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 0.416235 10 O s 279 0.258746 10 O s
246 0.251012 9 O s 217 0.219293 8 C s
250 0.139594 9 O s 271 -0.139764 10 O s
213 -0.096333 8 C s 221 0.094403 8 C s
270 -0.090673 10 O s 242 -0.085243 9 O s
Vector 16 Occ=2.000000D+00 E=-1.042178D+00
MO Center= 2.7D+00, 5.4D-01, -1.5D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 0.411924 9 O s 275 -0.317552 10 O s
250 0.284725 9 O s 279 -0.198568 10 O s
242 -0.141380 9 O s 219 -0.116675 8 C py
271 0.106285 10 O s 217 0.103691 8 C s
215 -0.097961 8 C py 241 -0.091812 9 O s
Vector 17 Occ=2.000000D+00 E=-9.204763D-01
MO Center= -1.1D+00, -4.6D-01, 1.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.325504 7 Cl s 122 0.267832 5 C s
93 0.195479 4 C s 151 0.190177 6 C s
178 -0.184855 7 Cl s 35 0.145973 2 C s
64 0.140107 3 C s 6 0.136001 1 C s
180 0.124449 7 Cl s 126 0.104430 5 C s
Vector 18 Occ=2.000000D+00 E=-8.675184D-01
MO Center= -1.0D+00, -5.3D-01, 2.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.476558 7 Cl s 178 -0.268793 7 Cl s
35 -0.206744 2 C s 64 -0.205029 3 C s
180 0.197282 7 Cl s 6 -0.167680 1 C s
177 -0.148925 7 Cl s 196 0.138728 7 Cl s
43 -0.082375 2 C s 122 0.081337 5 C s
Vector 19 Occ=2.000000D+00 E=-7.993144D-01
MO Center= -5.6D-01, 5.3D-01, -2.7D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.264144 6 C s 64 -0.257093 3 C s
6 0.253738 1 C s 93 -0.210470 4 C s
155 0.102942 6 C s 147 -0.098876 6 C s
60 0.095684 3 C s 2 -0.092773 1 C s
68 -0.089943 3 C s 217 -0.090095 8 C s
Vector 20 Occ=2.000000D+00 E=-7.681431D-01
MO Center= -7.6D-01, 1.0D-02, 9.8D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.340911 7 Cl s 35 0.271972 2 C s
122 -0.230765 5 C s 93 -0.210890 4 C s
178 -0.189691 7 Cl s 180 0.155135 7 Cl s
151 -0.123432 6 C s 6 0.114904 1 C s
196 0.109625 7 Cl s 97 -0.104951 4 C s
Vector 21 Occ=2.000000D+00 E=-6.792950D-01
MO Center= 3.0D-01, 5.9D-01, 3.8D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.249496 8 C s 151 0.227008 6 C s
93 -0.170212 4 C s 64 0.154467 3 C s
246 -0.126898 9 O s 35 -0.121323 2 C s
250 -0.119556 9 O s 123 -0.109449 5 C px
65 0.106195 3 C px 277 -0.099800 10 O py
Vector 22 Occ=2.000000D+00 E=-6.410144D-01
MO Center= -6.0D-01, 6.2D-01, 1.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.244314 1 C s 122 -0.198388 5 C s
35 -0.184469 2 C s 93 0.170678 4 C s
153 0.140725 6 C py 179 0.131076 7 Cl s
66 -0.122402 3 C py 300 0.105689 11 H s
149 0.099862 6 C py 10 0.096727 1 C s
Vector 23 Occ=2.000000D+00 E=-6.324029D-01
MO Center= 1.8D+00, 1.1D+00, 2.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.247702 10 O py 273 0.169092 10 O py
281 0.160137 10 O py 340 0.151137 15 H s
72 -0.147672 3 C s 217 -0.142442 8 C s
278 0.138887 10 O pz 122 -0.127752 5 C s
339 0.127094 15 H s 218 -0.115763 8 C px
Vector 24 Occ=2.000000D+00 E=-5.756021D-01
MO Center= 1.7D-02, 5.2D-01, 9.5D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.160366 3 C px 179 -0.152412 7 Cl s
37 0.145777 2 C py 122 0.136480 5 C s
217 0.131952 8 C s 95 -0.123921 4 C py
310 0.121289 12 H s 64 -0.113706 3 C s
61 0.110669 3 C px 180 -0.110660 7 Cl s
Vector 25 Occ=2.000000D+00 E=-5.270587D-01
MO Center= -4.9D-01, 4.7D-01, 9.4D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.177427 6 C px 330 -0.150066 14 H s
217 0.136007 8 C s 148 0.126464 6 C px
6 0.125409 1 C s 122 0.124389 5 C s
329 -0.123268 14 H s 93 -0.114135 4 C s
151 -0.109500 6 C s 35 -0.101615 2 C s
Vector 26 Occ=2.000000D+00 E=-5.116265D-01
MO Center= -3.3D-01, 4.6D-01, -1.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.170534 6 C py 66 0.166832 3 C py
123 0.161813 5 C px 36 0.150896 2 C px
7 -0.144300 1 C px 94 -0.140567 4 C px
62 0.117712 3 C py 149 0.118174 6 C py
119 0.114234 5 C px 32 0.106302 2 C px
Vector 27 Occ=2.000000D+00 E=-4.789707D-01
MO Center= -8.7D-01, 2.3D-01, 1.3D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.206666 7 Cl py 64 0.151880 3 C s
8 0.149383 1 C py 182 -0.144641 7 Cl py
151 -0.122116 6 C s 180 -0.118403 7 Cl s
124 -0.117076 5 C py 300 0.114661 11 H s
299 0.109962 11 H s 188 0.108449 7 Cl py
Vector 28 Occ=2.000000D+00 E=-4.723132D-01
MO Center= 2.3D+00, 5.4D-01, -1.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 -0.219900 8 C pz 14 0.218526 1 C s
248 0.172388 9 O py 216 -0.149316 8 C pz
250 -0.148575 9 O s 278 -0.143382 10 O pz
246 -0.134396 9 O s 277 0.130857 10 O py
72 -0.127175 3 C s 252 0.127004 9 O py
Vector 29 Occ=2.000000D+00 E=-4.622646D-01
MO Center= -5.5D-01, 6.9D-02, -1.2D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.179447 7 Cl py 124 -0.145636 5 C py
95 -0.140677 4 C py 37 -0.129279 2 C py
320 0.126340 13 H s 8 -0.124269 1 C py
300 -0.123921 11 H s 182 -0.122489 7 Cl py
190 0.118496 7 Cl px 180 -0.113188 7 Cl s
Vector 30 Occ=2.000000D+00 E=-4.605841D-01
MO Center= 2.1D+00, 1.7D-01, -2.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 0.215921 9 O s 14 0.204215 1 C s
249 -0.189678 9 O pz 219 0.181477 8 C py
246 0.172265 9 O s 278 -0.148501 10 O pz
248 -0.144514 9 O py 253 -0.140332 9 O pz
245 -0.132587 9 O pz 225 -0.128545 8 C s
Vector 31 Occ=2.000000D+00 E=-4.227605D-01
MO Center= 8.2D-02, 4.7D-01, 7.8D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 0.170792 10 O px 130 0.168371 5 C s
192 -0.145651 7 Cl pz 225 0.143042 8 C s
125 -0.140399 5 C pz 280 0.135168 10 O px
14 -0.120420 1 C s 272 0.118584 10 O px
72 -0.109846 3 C s 154 -0.108456 6 C pz
Vector 32 Occ=2.000000D+00 E=-4.208991D-01
MO Center= -2.5D-01, 5.0D-01, 9.0D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 -0.184693 10 O px 72 0.178783 3 C s
192 -0.146494 7 Cl pz 280 -0.142670 10 O px
125 -0.141224 5 C pz 130 -0.134645 5 C s
152 -0.132600 6 C px 272 -0.128065 10 O px
279 -0.126525 10 O s 36 -0.099395 2 C px
Vector 33 Occ=2.000000D+00 E=-3.976954D-01
MO Center= 6.4D-01, 4.4D-01, 4.0D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 0.194827 10 O px 218 -0.158479 8 C px
280 0.153811 10 O px 279 0.146021 10 O s
130 0.141816 5 C s 248 -0.141592 9 O py
94 -0.136769 4 C px 191 -0.137271 7 Cl py
272 0.136088 10 O px 225 0.133720 8 C s
Vector 34 Occ=2.000000D+00 E=-3.932638D-01
MO Center= -5.8D-01, 2.7D-01, -3.1D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.177672 3 C py 95 -0.166285 4 C py
37 -0.147218 2 C py 191 -0.146609 7 Cl py
153 -0.144517 6 C py 8 0.137722 1 C py
190 -0.130791 7 Cl px 62 0.125093 3 C py
124 0.124380 5 C py 300 0.120674 11 H s
Vector 35 Occ=2.000000D+00 E=-3.600888D-01
MO Center= -9.8D-01, -6.2D-01, 4.9D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.404358 7 Cl pz 183 -0.250430 7 Cl pz
195 0.245567 7 Cl pz 189 0.187739 7 Cl pz
72 0.176917 3 C s 38 -0.159307 2 C pz
67 -0.127693 3 C pz 9 -0.122682 1 C pz
42 -0.119519 2 C pz 34 -0.104528 2 C pz
Vector 36 Occ=2.000000D+00 E=-3.415040D-01
MO Center= 2.5D+00, 7.6D-01, -4.3D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.851394 3 C s 14 -0.497205 1 C s
130 -0.336358 5 C s 44 -0.308016 2 C px
278 0.274518 10 O pz 249 -0.256466 9 O pz
282 0.251603 10 O pz 253 -0.215346 9 O pz
102 -0.194871 4 C px 274 0.187726 10 O pz
Vector 37 Occ=2.000000D+00 E=-3.331104D-01
MO Center= -1.9D+00, -2.1D+00, 4.6D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.486266 7 Cl px 193 0.327490 7 Cl px
181 -0.304402 7 Cl px 191 -0.240554 7 Cl py
14 -0.233352 1 C s 187 0.231953 7 Cl px
194 -0.161902 7 Cl py 182 0.150843 7 Cl py
97 -0.123737 4 C s 72 0.119990 3 C s
Vector 38 Occ=2.000000D+00 E=-3.040384D-01
MO Center= 1.5D+00, 2.1D-01, -2.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.261134 9 O px 251 0.236462 9 O px
243 0.180724 9 O px 248 0.174226 9 O py
252 0.151551 9 O py 72 0.140514 3 C s
130 -0.139864 5 C s 9 -0.120750 1 C pz
244 0.121326 9 O py 154 -0.119828 6 C pz
Vector 39 Occ=2.000000D+00 E=-2.901519D-01
MO Center= 6.8D-01, 2.6D-01, -1.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.221835 9 O px 251 0.202145 9 O px
67 -0.173280 3 C pz 154 0.162533 6 C pz
96 -0.156675 4 C pz 243 0.153565 9 O px
9 0.151371 1 C pz 71 -0.133103 3 C pz
158 0.133626 6 C pz 249 0.131478 9 O pz
Vector 40 Occ=2.000000D+00 E=-2.773943D-01
MO Center= -1.0D+00, -3.6D-01, 2.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.323510 7 Cl pz 195 0.234909 7 Cl pz
125 -0.200916 5 C pz 38 0.198534 2 C pz
183 -0.197116 7 Cl pz 42 0.176457 2 C pz
129 -0.167485 5 C pz 189 0.151583 7 Cl pz
96 -0.144618 4 C pz 34 0.131310 2 C pz
Vector 41 Occ=0.000000D+00 E=-7.715494D-02
MO Center= 2.3D-01, 4.6D-01, -4.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.384990 3 C pz 162 0.296058 6 C pz
158 0.280739 6 C pz 71 0.253921 3 C pz
46 -0.226447 2 C pz 154 0.203446 6 C pz
224 0.202417 8 C pz 67 0.194974 3 C pz
72 0.194648 3 C s 130 -0.194240 5 C s
Vector 42 Occ=0.000000D+00 E=-5.182559D-02
MO Center= -6.0D-01, 4.8D-01, 5.2D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -0.435071 2 C pz 17 0.422688 1 C pz
133 -0.386681 5 C pz 104 0.336190 4 C pz
13 0.316203 1 C pz 129 -0.316133 5 C pz
42 -0.295966 2 C pz 100 0.297262 4 C pz
341 -0.242388 15 H s 283 0.228863 10 O s
Vector 43 Occ=0.000000D+00 E=-2.664621D-02
MO Center= 8.9D-02, 2.6D+00, 4.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 -1.546094 11 H s 225 1.508203 8 C s
312 -1.361295 12 H s 43 1.219649 2 C s
132 1.216416 5 C py 73 -1.114946 3 C px
15 -1.086980 1 C px 72 -0.905806 3 C s
130 0.857595 5 C s 196 0.833514 7 Cl s
Vector 44 Occ=0.000000D+00 E=-6.292152D-03
MO Center= -1.5D+00, 1.2D+00, 3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.578057 5 C s 332 -2.097954 14 H s
302 -1.827426 11 H s 196 -1.736137 7 Cl s
72 -1.578082 3 C s 160 -1.465725 6 C px
45 -1.372864 2 C py 312 1.361055 12 H s
16 1.095826 1 C py 225 0.915492 8 C s
Vector 45 Occ=0.000000D+00 E= 2.788538D-04
MO Center= -2.3D+00, -1.6D+00, 2.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 5.903351 7 Cl s 132 4.801792 5 C py
72 -2.764452 3 C s 131 2.172382 5 C px
160 -2.173247 6 C px 225 2.136815 8 C s
332 -2.035937 14 H s 198 1.689458 7 Cl py
16 1.394036 1 C py 73 -1.269810 3 C px
Vector 46 Occ=0.000000D+00 E= 8.774847D-03
MO Center= -5.3D-01, 4.5D-01, 2.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.414507 5 C s 14 -3.586887 1 C s
72 -3.122601 3 C s 322 -2.894942 13 H s
225 2.293196 8 C s 132 2.251740 5 C py
302 2.243547 11 H s 102 2.017743 4 C px
312 1.932353 12 H s 103 -1.763936 4 C py
Vector 47 Occ=0.000000D+00 E= 1.805438D-02
MO Center= 5.4D-01, 3.2D-01, -1.2D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.795599 5 C s 14 -2.504288 1 C s
322 -1.203302 13 H s 103 -1.014918 4 C py
74 0.953483 3 C py 161 0.843445 6 C py
162 0.773442 6 C pz 302 0.767658 11 H s
102 0.712342 4 C px 17 -0.588974 1 C pz
Vector 48 Occ=0.000000D+00 E= 2.395165D-02
MO Center= -4.5D-01, 6.5D-01, -2.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -8.217719 3 C s 14 7.563522 1 C s
103 3.898947 4 C py 332 -3.880074 14 H s
322 3.620344 13 H s 132 -3.441632 5 C py
160 -3.331583 6 C px 312 2.914151 12 H s
15 2.701843 1 C px 196 -2.630839 7 Cl s
Vector 49 Occ=0.000000D+00 E= 3.241245D-02
MO Center= -1.0D+00, 1.4D+00, 3.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 5.079362 11 H s 312 -4.416319 12 H s
332 -3.464600 14 H s 16 -3.384694 1 C py
15 2.913363 1 C px 45 2.568252 2 C py
103 2.370870 4 C py 160 -2.378134 6 C px
322 2.306471 13 H s 132 -2.022976 5 C py
Vector 50 Occ=0.000000D+00 E= 4.188757D-02
MO Center= -3.4D-01, -1.2D-01, -5.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.459016 3 C s 130 -5.359422 5 C s
132 2.682186 5 C py 15 -2.578150 1 C px
14 -2.380762 1 C s 102 -2.319541 4 C px
196 2.249647 7 Cl s 161 -2.026689 6 C py
322 1.570446 13 H s 44 -1.496578 2 C px
Vector 51 Occ=0.000000D+00 E= 4.575006D-02
MO Center= 8.3D-02, 4.7D-01, 5.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 5.005350 7 Cl s 312 -3.935573 12 H s
132 3.806844 5 C py 130 -3.403331 5 C s
45 2.732800 2 C py 131 2.427764 5 C px
159 -2.111755 6 C s 225 1.950488 8 C s
322 1.897700 13 H s 302 1.662817 11 H s
Vector 52 Occ=0.000000D+00 E= 6.122384D-02
MO Center= -3.9D-01, -9.8D-02, -3.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.862601 3 C s 312 -3.422750 12 H s
16 -2.814293 1 C py 45 2.708315 2 C py
130 -2.668349 5 C s 196 -2.635452 7 Cl s
302 2.606420 11 H s 132 -2.270683 5 C py
342 2.092390 15 H s 43 2.052749 2 C s
Vector 53 Occ=0.000000D+00 E= 7.203043D-02
MO Center= 4.7D-01, 8.7D-01, 1.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.550479 3 C s 225 -7.379863 8 C s
132 -5.271555 5 C py 196 -4.896336 7 Cl s
159 4.554140 6 C s 130 -3.506706 5 C s
131 -3.358897 5 C px 226 2.605145 8 C px
302 2.556929 11 H s 74 -2.086018 3 C py
Vector 54 Occ=0.000000D+00 E= 7.362305D-02
MO Center= 1.7D-01, 1.6D-01, 3.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.141914 3 C s 225 -6.146997 8 C s
196 -5.984440 7 Cl s 159 5.295985 6 C s
14 -4.472862 1 C s 132 -4.401435 5 C py
131 -3.549772 5 C px 226 2.724599 8 C px
101 2.509875 4 C s 15 2.443514 1 C px
Vector 55 Occ=0.000000D+00 E= 7.865074D-02
MO Center= -2.1D-01, -1.9D-01, 4.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.821738 3 C s 225 -11.131283 8 C s
159 10.330985 6 C s 43 -8.422202 2 C s
73 6.605038 3 C px 130 -5.734964 5 C s
16 5.491691 1 C py 14 -4.422875 1 C s
102 -4.344422 4 C px 15 4.215218 1 C px
Vector 56 Occ=0.000000D+00 E= 8.434688D-02
MO Center= 1.8D-01, 1.5D+00, 3.6D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 11.628070 8 C s 14 9.922243 1 C s
43 9.344689 2 C s 72 -9.145716 3 C s
159 -7.413793 6 C s 161 -7.170405 6 C py
312 -4.659103 12 H s 15 -4.494031 1 C px
16 -3.768885 1 C py 131 3.602700 5 C px
Vector 57 Occ=0.000000D+00 E= 9.300907D-02
MO Center= 4.1D-01, 1.5D-01, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.860683 5 C s 72 -12.502346 3 C s
225 12.469094 8 C s 159 -8.109277 6 C s
14 -6.847686 1 C s 73 -5.517443 3 C px
312 4.863334 12 H s 102 4.716210 4 C px
44 -4.420348 2 C px 45 -3.872111 2 C py
Vector 58 Occ=0.000000D+00 E= 9.747823D-02
MO Center= 1.9D-01, 7.0D-01, -1.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 11.197138 8 C s 159 -8.370994 6 C s
72 -7.953116 3 C s 226 -5.343728 8 C px
44 -5.005564 2 C px 16 -4.331225 1 C py
302 4.076024 11 H s 131 3.879259 5 C px
161 -3.359468 6 C py 101 -3.108562 4 C s
Vector 59 Occ=0.000000D+00 E= 1.014920D-01
MO Center= -1.8D+00, 2.1D+00, 1.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 8.367328 11 H s 16 -7.452700 1 C py
130 -6.492123 5 C s 14 6.036077 1 C s
132 -5.972215 5 C py 225 -5.779195 8 C s
73 5.223511 3 C px 74 -5.089230 3 C py
15 5.003360 1 C px 44 4.155953 2 C px
Vector 60 Occ=0.000000D+00 E= 1.100238D-01
MO Center= -4.4D-01, 1.3D+00, -1.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.147766 3 C s 130 -18.032236 5 C s
312 -8.391752 12 H s 225 -8.289819 8 C s
196 7.444439 7 Cl s 45 7.360900 2 C py
160 6.235002 6 C px 132 5.367889 5 C py
102 -5.008910 4 C px 332 4.858669 14 H s
Vector 61 Occ=0.000000D+00 E= 1.117649D-01
MO Center= -9.0D-01, -1.2D-01, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.657589 3 C s 130 -14.708663 5 C s
225 -9.931496 8 C s 159 5.751215 6 C s
160 5.520885 6 C px 332 5.073375 14 H s
103 -3.668208 4 C py 226 3.382269 8 C px
196 3.101893 7 Cl s 73 3.026133 3 C px
Vector 62 Occ=0.000000D+00 E= 1.184379D-01
MO Center= -8.7D-01, -2.4D-02, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.644862 1 C s 225 -3.576828 8 C s
162 3.020719 6 C pz 159 2.716557 6 C s
196 -2.567604 7 Cl s 132 -2.481282 5 C py
73 2.424822 3 C px 17 -2.264752 1 C pz
15 2.023606 1 C px 312 1.942273 12 H s
Vector 63 Occ=0.000000D+00 E= 1.213490D-01
MO Center= -2.5D+00, -1.6D-01, -1.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 31.745077 1 C s 72 -18.988846 3 C s
130 -16.038038 5 C s 131 10.895051 5 C px
160 -10.803829 6 C px 161 -9.483271 6 C py
332 -9.319935 14 H s 44 8.342055 2 C px
196 8.184538 7 Cl s 15 7.554198 1 C px
Vector 64 Occ=0.000000D+00 E= 1.219293D-01
MO Center= 9.0D-02, -4.1D-01, 3.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.246479 3 C s 14 -9.063937 1 C s
196 7.570271 7 Cl s 132 7.199529 5 C py
130 -7.116852 5 C s 225 6.935373 8 C s
44 -6.431992 2 C px 159 -5.947798 6 C s
103 -5.512623 4 C py 15 -4.599596 1 C px
Vector 65 Occ=0.000000D+00 E= 1.250901D-01
MO Center= -6.1D-01, -3.2D-01, -9.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 6.644692 8 C s 14 -5.362049 1 C s
130 4.913024 5 C s 160 -3.854739 6 C px
159 -3.559493 6 C s 44 -3.311660 2 C px
72 -2.812723 3 C s 75 -2.802820 3 C pz
73 -2.436170 3 C px 132 2.325931 5 C py
Vector 66 Occ=0.000000D+00 E= 1.273866D-01
MO Center= -6.5D-01, -4.4D-01, 3.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.356902 1 C s 103 -4.909318 4 C py
130 -4.667672 5 C s 72 -4.191731 3 C s
322 -3.164746 13 H s 161 -3.104145 6 C py
196 2.674337 7 Cl s 102 2.562437 4 C px
16 -2.548046 1 C py 43 2.437329 2 C s
Vector 67 Occ=0.000000D+00 E= 1.323189D-01
MO Center= 4.1D-01, -1.2D+00, -5.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.402538 1 C s 72 -11.691255 3 C s
103 11.540303 4 C py 130 -11.500561 5 C s
322 10.951223 13 H s 132 -8.171175 5 C py
74 -6.416037 3 C py 44 6.305845 2 C px
225 -6.124325 8 C s 73 5.792142 3 C px
Vector 68 Occ=0.000000D+00 E= 1.461165D-01
MO Center= 6.0D-01, 6.5D-01, -2.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.571030 5 C s 312 8.852583 12 H s
16 8.447253 1 C py 43 -7.553417 2 C s
45 -7.566991 2 C py 161 7.036162 6 C py
14 -6.007001 1 C s 302 -5.955672 11 H s
227 4.810945 8 C py 159 4.702759 6 C s
Vector 69 Occ=0.000000D+00 E= 1.559215D-01
MO Center= 7.7D-02, 4.3D-01, -3.9D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.844352 3 C s 130 -23.746408 5 C s
15 -8.973587 1 C px 103 -7.838040 4 C py
196 6.655090 7 Cl s 225 -5.805858 8 C s
161 -5.383628 6 C py 302 -5.095939 11 H s
160 5.061593 6 C px 102 -4.892391 4 C px
Vector 70 Occ=0.000000D+00 E= 1.592867D-01
MO Center= -5.7D-01, 2.4D-01, 1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -14.764457 8 C s 72 14.607297 3 C s
159 11.946182 6 C s 14 -9.895344 1 C s
161 9.781563 6 C py 15 9.667468 1 C px
302 6.167068 11 H s 43 -5.947394 2 C s
312 -5.067543 12 H s 226 4.800249 8 C px
Vector 71 Occ=0.000000D+00 E= 1.621380D-01
MO Center= -1.2D-01, 1.0D+00, 2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 26.298695 5 C s 16 14.272163 1 C py
14 -11.801791 1 C s 43 -10.665953 2 C s
161 9.212513 6 C py 159 9.149901 6 C s
45 -8.860394 2 C py 102 8.442129 4 C px
225 -7.432175 8 C s 72 -7.380982 3 C s
Vector 72 Occ=0.000000D+00 E= 1.719865D-01
MO Center= -7.5D-01, 9.8D-02, -2.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 30.113481 5 C s 14 -27.268610 1 C s
225 15.708403 8 C s 161 12.568625 6 C py
159 -10.171947 6 C s 44 -10.088672 2 C px
131 -7.953185 5 C px 73 -7.694406 3 C px
196 -7.316278 7 Cl s 74 6.320182 3 C py
Vector 73 Occ=0.000000D+00 E= 1.765931D-01
MO Center= -2.0D-01, 8.4D-01, -4.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 27.722533 5 C s 72 -14.598667 3 C s
15 9.832318 1 C px 161 9.707150 6 C py
102 8.819038 4 C px 159 8.308803 6 C s
225 -7.634551 8 C s 16 7.389588 1 C py
14 -6.994399 1 C s 75 7.019855 3 C pz
Vector 74 Occ=0.000000D+00 E= 1.812026D-01
MO Center= -4.2D-01, 2.2D-02, 1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 26.190994 5 C s 72 -20.077542 3 C s
133 7.554356 5 C pz 161 7.463481 6 C py
102 7.188932 4 C px 14 -6.394397 1 C s
225 5.474479 8 C s 16 4.970079 1 C py
162 -4.954794 6 C pz 15 4.815966 1 C px
Vector 75 Occ=0.000000D+00 E= 1.925054D-01
MO Center= -2.3D-01, 1.2D+00, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 53.522228 3 C s 14 -35.382597 1 C s
130 -20.112518 5 C s 44 -15.597170 2 C px
102 -14.287182 4 C px 132 12.528516 5 C py
103 -11.477904 4 C py 45 9.414665 2 C py
196 8.744296 7 Cl s 15 -6.599983 1 C px
Vector 76 Occ=0.000000D+00 E= 1.985923D-01
MO Center= -4.7D-02, 4.3D-01, -1.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 60.035504 3 C s 14 -35.969334 1 C s
131 -19.226362 5 C px 225 -16.799516 8 C s
196 -16.612954 7 Cl s 44 -12.102254 2 C px
130 -11.312424 5 C s 160 8.876264 6 C px
159 8.480834 6 C s 103 -8.229778 4 C py
Vector 77 Occ=0.000000D+00 E= 2.006013D-01
MO Center= -4.2D-01, 2.4D-01, 3.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 46.518127 1 C s 130 -27.664162 5 C s
132 -24.687576 5 C py 225 -18.384768 8 C s
196 -17.784982 7 Cl s 73 16.570181 3 C px
74 -12.074568 3 C py 159 12.087525 6 C s
161 -9.841505 6 C py 16 -8.029556 1 C py
Vector 78 Occ=0.000000D+00 E= 2.077939D-01
MO Center= 1.1D+00, 7.1D-01, 1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.192856 1 C s 43 15.397184 2 C s
130 -14.368387 5 C s 161 -12.888726 6 C py
159 -11.470474 6 C s 225 10.895428 8 C s
16 -9.744673 1 C py 15 -9.596294 1 C px
132 -7.223064 5 C py 74 -7.040973 3 C py
Vector 79 Occ=0.000000D+00 E= 2.154866D-01
MO Center= -7.1D-01, 6.8D-01, -3.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.434908 3 C s 130 -32.246171 5 C s
43 25.103970 2 C s 159 -25.012702 6 C s
15 -24.736128 1 C px 73 -21.088673 3 C px
225 15.488453 8 C s 161 -14.427891 6 C py
45 13.367832 2 C py 16 -13.162033 1 C py
Vector 80 Occ=0.000000D+00 E= 2.378862D-01
MO Center= 5.6D-01, 1.2D+00, -9.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 55.223713 8 C s 159 -47.162212 6 C s
72 -46.530210 3 C s 43 26.721162 2 C s
73 -22.102921 3 C px 16 -17.551505 1 C py
44 -16.913135 2 C px 15 -15.390396 1 C px
161 -13.157493 6 C py 226 -13.056451 8 C px
Vector 81 Occ=0.000000D+00 E= 2.437717D-01
MO Center= -7.7D-01, 2.9D-01, 7.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 31.994536 1 C s 43 21.313399 2 C s
72 -20.243860 3 C s 161 -20.292134 6 C py
196 -19.966284 7 Cl s 225 15.000814 8 C s
132 -12.569135 5 C py 159 -12.367259 6 C s
16 -10.094250 1 C py 15 -9.619198 1 C px
Vector 82 Occ=0.000000D+00 E= 2.477267D-01
MO Center= -3.8D-02, 1.2D-01, -7.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 43.248206 5 C s 225 39.022096 8 C s
72 -29.629060 3 C s 159 -29.209136 6 C s
14 -21.384379 1 C s 73 -21.292108 3 C px
196 -18.230408 7 Cl s 43 18.087139 2 C s
44 -14.611207 2 C px 15 -12.760654 1 C px
Vector 83 Occ=0.000000D+00 E= 2.545355D-01
MO Center= -1.7D-01, 3.0D-01, 5.6D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 28.851761 8 C s 159 -24.903376 6 C s
43 16.176612 2 C s 161 -16.044629 6 C py
15 -15.607605 1 C px 72 -13.960688 3 C s
130 -13.193304 5 C s 73 -10.225658 3 C px
14 9.850880 1 C s 131 8.536814 5 C px
Vector 84 Occ=0.000000D+00 E= 2.619139D-01
MO Center= 2.0D-01, -3.5D-03, -1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 33.752229 5 C s 14 -17.974503 1 C s
72 -14.653905 3 C s 161 9.901574 6 C py
102 8.697769 4 C px 15 8.148006 1 C px
160 -7.336242 6 C px 225 6.228294 8 C s
74 6.083533 3 C py 132 5.301071 5 C py
Vector 85 Occ=0.000000D+00 E= 2.635499D-01
MO Center= -3.2D-01, 8.6D-01, -2.7D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 53.760372 3 C s 14 -29.003676 1 C s
130 -24.816034 5 C s 15 -15.112178 1 C px
45 15.142331 2 C py 103 -14.811992 4 C py
44 -14.268180 2 C px 131 -12.484496 5 C px
160 11.997164 6 C px 16 -11.799360 1 C py
Vector 86 Occ=0.000000D+00 E= 2.720533D-01
MO Center= 1.8D+00, 8.3D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 22.003477 6 C s 225 -21.683030 8 C s
14 21.208434 1 C s 72 -18.514890 3 C s
44 17.438163 2 C px 73 17.023481 3 C px
43 -16.598339 2 C s 15 16.078835 1 C px
196 9.829060 7 Cl s 131 6.971251 5 C px
Vector 87 Occ=0.000000D+00 E= 2.845673D-01
MO Center= 2.3D+00, 4.1D-02, -7.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.900998 6 C s 225 -14.440157 8 C s
15 12.812687 1 C px 44 10.386194 2 C px
43 -9.500431 2 C s 73 8.473014 3 C px
196 7.291033 7 Cl s 161 6.888573 6 C py
72 -5.256575 3 C s 14 4.945835 1 C s
Vector 88 Occ=0.000000D+00 E= 2.934998D-01
MO Center= 4.4D-01, 8.9D-01, 5.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -43.749773 3 C s 14 41.698356 1 C s
44 13.800537 2 C px 131 12.473002 5 C px
103 11.187391 4 C py 16 -10.503275 1 C py
74 -10.133074 3 C py 161 -9.649980 6 C py
160 -9.056177 6 C px 102 7.788569 4 C px
Vector 89 Occ=0.000000D+00 E= 2.975349D-01
MO Center= 1.6D+00, 1.1D+00, 6.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 24.301669 3 C s 14 -19.775608 1 C s
45 13.639968 2 C py 16 -13.519562 1 C py
44 -13.085966 2 C px 225 11.875572 8 C s
130 -11.225022 5 C s 159 -10.012185 6 C s
43 7.996328 2 C s 302 6.269486 11 H s
Vector 90 Occ=0.000000D+00 E= 3.042330D-01
MO Center= 2.2D+00, 6.8D-01, -1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.417455 3 C s 14 -15.937456 1 C s
130 -10.441963 5 C s 45 8.584526 2 C py
131 -8.099031 5 C px 160 8.122302 6 C px
44 -6.795007 2 C px 15 -6.008384 1 C px
227 5.608912 8 C py 74 -5.001039 3 C py
Vector 91 Occ=0.000000D+00 E= 3.102567D-01
MO Center= 1.8D+00, 2.1D-01, -2.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.495024 5 C s 72 -13.179655 3 C s
73 -9.471378 3 C px 16 7.140936 1 C py
102 6.283450 4 C px 196 -5.359787 7 Cl s
45 -5.229697 2 C py 302 -4.340632 11 H s
226 3.787371 8 C px 225 3.651198 8 C s
Vector 92 Occ=0.000000D+00 E= 3.148292D-01
MO Center= 1.8D-01, 2.6D-01, -1.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 21.038287 8 C s 44 -19.121726 2 C px
159 -16.554712 6 C s 14 -16.260385 1 C s
72 14.642943 3 C s 43 13.367344 2 C s
103 -12.937702 4 C py 73 -11.060746 3 C px
196 -10.625967 7 Cl s 15 -8.198411 1 C px
Vector 93 Occ=0.000000D+00 E= 3.230690D-01
MO Center= 1.4D-01, 2.0D-01, -2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 22.197499 5 C s 225 -18.150678 8 C s
72 -15.856148 3 C s 159 15.393933 6 C s
43 -15.017969 2 C s 44 14.345745 2 C px
102 13.247459 4 C px 16 12.492185 1 C py
160 10.870507 6 C px 161 10.161864 6 C py
Vector 94 Occ=0.000000D+00 E= 3.365289D-01
MO Center= 1.6D+00, 1.1D+00, 8.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.486667 3 C s 130 -22.204574 5 C s
73 14.129981 3 C px 225 -13.837680 8 C s
159 13.135941 6 C s 102 -11.482791 4 C px
283 -10.715701 10 O s 43 -9.555191 2 C s
160 9.063621 6 C px 132 8.181715 5 C py
Vector 95 Occ=0.000000D+00 E= 3.438599D-01
MO Center= 4.9D-01, 6.6D-03, 4.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.267422 1 C s 130 -22.966296 5 C s
225 -17.942431 8 C s 73 13.224234 3 C px
159 13.122117 6 C s 102 -12.271561 4 C px
15 11.992545 1 C px 74 -10.443397 3 C py
44 10.040807 2 C px 103 9.846344 4 C py
Vector 96 Occ=0.000000D+00 E= 3.626524D-01
MO Center= 1.1D+00, 4.4D-05, -1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.934732 6 C s 43 -7.109809 2 C s
73 6.720881 3 C px 72 6.492128 3 C s
15 6.289086 1 C px 225 -6.318186 8 C s
283 -6.145583 10 O s 102 -5.941846 4 C px
254 5.542855 9 O s 161 5.474148 6 C py
Vector 97 Occ=0.000000D+00 E= 3.813302D-01
MO Center= 3.6D-01, -1.6D-01, -6.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.406874 3 C s 130 -17.855494 5 C s
14 -12.688776 1 C s 15 -12.496525 1 C px
44 -9.206363 2 C px 103 -8.099846 4 C py
102 -7.450772 4 C px 43 7.224613 2 C s
159 -6.385418 6 C s 73 -6.031552 3 C px
Vector 98 Occ=0.000000D+00 E= 3.992988D-01
MO Center= -2.8D-01, 7.6D-01, 1.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.852594 1 C s 73 11.210470 3 C px
72 -7.386132 3 C s 159 6.723592 6 C s
132 -6.531236 5 C py 283 -6.443791 10 O s
39 5.993832 2 C s 225 -5.884769 8 C s
15 5.580229 1 C px 44 4.444416 2 C px
Vector 99 Occ=0.000000D+00 E= 4.079524D-01
MO Center= -7.1D-01, -4.8D-01, 7.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.677202 3 C s 130 -14.157420 5 C s
225 -13.595111 8 C s 159 9.097893 6 C s
102 -6.689240 4 C px 73 5.547780 3 C px
39 -4.685218 2 C s 43 -4.085739 2 C s
226 3.490654 8 C px 103 -3.458790 4 C py
Vector 100 Occ=0.000000D+00 E= 4.134740D-01
MO Center= 3.8D-01, -4.4D-02, -9.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.111846 3 C s 130 -17.042904 5 C s
102 -7.328216 4 C px 225 -4.999150 8 C s
45 4.071838 2 C py 221 -4.086207 8 C s
103 -3.927059 4 C py 68 3.722127 3 C s
97 3.732903 4 C s 254 3.588650 9 O s
Vector 101 Occ=0.000000D+00 E= 4.158232D-01
MO Center= -1.3D+00, -1.3D+00, -1.8D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.674082 5 C s 16 5.219064 1 C py
126 -5.140930 5 C s 74 4.946713 3 C py
14 -3.850914 1 C s 254 3.833151 9 O s
221 -3.016276 8 C s 72 -2.989310 3 C s
45 -2.840722 2 C py 132 2.822996 5 C py
Vector 102 Occ=0.000000D+00 E= 4.271201D-01
MO Center= -8.0D-01, 8.2D-03, -1.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.258505 1 C s 72 -16.115452 3 C s
225 13.142819 8 C s 43 9.855287 2 C s
159 -9.342051 6 C s 161 -7.895733 6 C py
16 -6.312458 1 C py 160 -5.916549 6 C px
97 5.452939 4 C s 130 -4.602329 5 C s
Vector 103 Occ=0.000000D+00 E= 4.375971D-01
MO Center= -5.0D-01, -6.1D-01, -8.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.247233 3 C s 102 -5.796096 4 C px
103 -5.033420 4 C py 196 -4.663954 7 Cl s
159 4.377806 6 C s 73 3.732335 3 C px
227 -3.280682 8 C py 70 3.161377 3 C py
130 -3.061557 5 C s 254 -3.034434 9 O s
Vector 104 Occ=0.000000D+00 E= 4.420933D-01
MO Center= -1.4D+00, -1.2D+00, -1.2D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.061609 3 C s 130 -5.445533 5 C s
14 -3.443007 1 C s 44 -3.186996 2 C px
126 3.186916 5 C s 254 -2.710487 9 O s
103 -2.493320 4 C py 10 2.410468 1 C s
45 2.309931 2 C py 131 -1.999362 5 C px
Vector 105 Occ=0.000000D+00 E= 4.445400D-01
MO Center= -1.4D+00, -1.2D+00, 1.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -10.425652 8 C s 159 10.089764 6 C s
72 8.776068 3 C s 43 -8.211143 2 C s
73 7.950767 3 C px 161 4.460791 6 C py
15 4.315656 1 C px 16 3.897219 1 C py
103 -3.848667 4 C py 45 -3.744656 2 C py
Vector 106 Occ=0.000000D+00 E= 4.545778D-01
MO Center= -7.8D-01, 6.6D-01, 6.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.948772 3 C s 73 -13.265703 3 C px
43 11.675161 2 C s 159 -11.017481 6 C s
14 -9.087473 1 C s 15 -7.324101 1 C px
45 6.949786 2 C py 225 6.768432 8 C s
130 -6.188549 5 C s 39 -5.786396 2 C s
Vector 107 Occ=0.000000D+00 E= 4.636520D-01
MO Center= -6.8D-01, -8.3D-01, 1.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.761031 5 C s 72 -16.570769 3 C s
97 10.953890 4 C s 196 -10.105969 7 Cl s
132 -8.772148 5 C py 14 -8.414317 1 C s
161 8.347697 6 C py 102 7.510057 4 C px
103 7.411754 4 C py 131 -6.891658 5 C px
Vector 108 Occ=0.000000D+00 E= 4.722687D-01
MO Center= -8.2D-01, 2.4D-01, -1.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.924032 3 C s 130 -15.888430 5 C s
225 -9.426044 8 C s 14 -8.675320 1 C s
159 7.288677 6 C s 102 -7.022415 4 C px
155 -6.214522 6 C s 10 5.456590 1 C s
103 -5.307794 4 C py 196 5.119556 7 Cl s
Vector 109 Occ=0.000000D+00 E= 4.829193D-01
MO Center= -1.1D+00, -1.6D-01, 1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 15.609234 5 C s 159 8.689126 6 C s
132 8.378305 5 C py 43 -7.520526 2 C s
196 7.553639 7 Cl s 15 7.349432 1 C px
14 -7.225888 1 C s 72 -7.144728 3 C s
161 7.049236 6 C py 10 6.380868 1 C s
Vector 110 Occ=0.000000D+00 E= 4.877838D-01
MO Center= -4.7D-01, -1.4D-01, 5.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.915517 5 C s 102 6.987940 4 C px
14 -6.708685 1 C s 73 -5.531933 3 C px
10 4.794511 1 C s 97 -4.649589 4 C s
72 -4.362182 3 C s 321 -4.119576 13 H s
225 4.085213 8 C s 132 3.890044 5 C py
Vector 111 Occ=0.000000D+00 E= 4.956773D-01
MO Center= 1.9D-01, 6.7D-01, 5.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.294626 3 C s 225 -18.471937 8 C s
221 -15.034541 8 C s 159 14.616146 6 C s
130 -11.944608 5 C s 43 -10.521878 2 C s
73 7.930759 3 C px 16 6.673138 1 C py
39 6.566680 2 C s 102 -5.690841 4 C px
Vector 112 Occ=0.000000D+00 E= 5.034488D-01
MO Center= -7.9D-01, 1.1D+00, 1.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.976823 3 C s 130 -14.193421 5 C s
225 -14.238489 8 C s 159 7.995615 6 C s
221 -6.393870 8 C s 131 -5.876820 5 C px
283 4.908523 10 O s 132 -4.816660 5 C py
196 -3.915904 7 Cl s 341 -3.826207 15 H s
Vector 113 Occ=0.000000D+00 E= 5.196869D-01
MO Center= -2.3D-01, 3.3D-01, 4.5D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.999445 3 C s 130 -15.754687 5 C s
225 -14.644197 8 C s 159 7.630610 6 C s
196 -6.864628 7 Cl s 131 -6.538949 5 C px
132 -5.988976 5 C py 126 5.591715 5 C s
68 -4.885890 3 C s 226 4.291191 8 C px
Vector 114 Occ=0.000000D+00 E= 5.263738D-01
MO Center= -9.4D-01, -8.0D-01, 8.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 27.819525 3 C s 130 -20.313452 5 C s
196 -19.996679 7 Cl s 132 -16.531713 5 C py
126 11.910957 5 C s 131 -9.360041 5 C px
225 -7.852614 8 C s 43 7.780922 2 C s
16 -7.275276 1 C py 161 -5.954655 6 C py
Vector 115 Occ=0.000000D+00 E= 5.381873D-01
MO Center= 2.6D-01, 1.1D+00, 2.5D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 10.368074 8 C s 159 -8.433220 6 C s
72 -6.939166 3 C s 196 -6.592381 7 Cl s
44 -6.212493 2 C px 43 5.731726 2 C s
341 5.644211 15 H s 132 -4.759630 5 C py
283 -4.499346 10 O s 221 4.111236 8 C s
Vector 116 Occ=0.000000D+00 E= 5.495524D-01
MO Center= -9.1D-03, 3.7D-01, -2.7D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -9.564544 8 C s 72 8.819759 3 C s
159 6.943517 6 C s 132 -5.336318 5 C py
155 4.993416 6 C s 196 -4.748903 7 Cl s
221 -3.955584 8 C s 97 -3.878338 4 C s
10 -3.590668 1 C s 73 3.550941 3 C px
Vector 117 Occ=0.000000D+00 E= 5.631615D-01
MO Center= 4.2D-01, 2.6D-01, -1.5D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.528129 3 C s 14 -13.078500 1 C s
68 -11.853928 3 C s 225 -11.186757 8 C s
130 -8.393502 5 C s 159 7.778252 6 C s
39 6.698197 2 C s 43 -6.350851 2 C s
16 4.291469 1 C py 102 -4.241337 4 C px
Vector 118 Occ=0.000000D+00 E= 5.736096D-01
MO Center= -3.5D-02, 3.0D-01, 1.1D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.701460 3 C s 130 -14.483754 5 C s
10 10.651509 1 C s 15 -9.621459 1 C px
159 -8.380744 6 C s 102 -8.183227 4 C px
45 8.137765 2 C py 14 -7.885482 1 C s
225 7.633479 8 C s 43 7.253057 2 C s
Vector 119 Occ=0.000000D+00 E= 5.798777D-01
MO Center= -5.3D-01, 4.8D-01, 1.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -5.659608 8 C s 14 5.585989 1 C s
72 -3.984669 3 C s 68 3.900070 3 C s
10 -3.514717 1 C s 132 -2.840740 5 C py
16 -2.609264 1 C py 155 2.601522 6 C s
196 -2.546413 7 Cl s 254 2.342550 9 O s
Vector 120 Occ=0.000000D+00 E= 5.867903D-01
MO Center= -2.0D-01, 9.2D-01, 1.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.802779 5 C s 39 -13.767184 2 C s
10 10.880974 1 C s 196 -10.441085 7 Cl s
68 8.169112 3 C s 72 -7.065036 3 C s
132 -5.532887 5 C py 14 -5.091097 1 C s
161 4.584024 6 C py 102 4.390465 4 C px
Vector 121 Occ=0.000000D+00 E= 5.954122D-01
MO Center= -3.0D-01, 1.3D+00, -2.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.547679 1 C s 16 9.371936 1 C py
221 8.687355 8 C s 44 8.509037 2 C px
72 -7.828060 3 C s 196 7.264379 7 Cl s
132 6.120599 5 C py 301 -5.793409 11 H s
10 5.712455 1 C s 302 -4.856397 11 H s
Vector 122 Occ=0.000000D+00 E= 6.019923D-01
MO Center= -2.8D-01, 1.2D+00, -3.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -24.303017 3 C s 14 22.941716 1 C s
225 10.960336 8 C s 161 -10.771152 6 C py
159 -9.847810 6 C s 10 -8.935328 1 C s
43 7.831634 2 C s 131 7.159229 5 C px
155 6.223244 6 C s 130 -6.160201 5 C s
Vector 123 Occ=0.000000D+00 E= 6.103033D-01
MO Center= -8.6D-01, 7.3D-01, 2.4D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 17.932351 5 C s 72 -8.690467 3 C s
16 7.950618 1 C py 14 -7.658981 1 C s
45 -6.170414 2 C py 43 -5.616682 2 C s
155 -5.612485 6 C s 132 5.420188 5 C py
39 5.295416 2 C s 74 4.942369 3 C py
Vector 124 Occ=0.000000D+00 E= 6.193085D-01
MO Center= -6.4D-02, 3.1D-01, 5.1D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.134844 3 C s 225 -10.654733 8 C s
159 10.187289 6 C s 155 -8.921490 6 C s
73 7.088022 3 C px 39 6.931507 2 C s
102 -5.953875 4 C px 126 5.959538 5 C s
43 -5.738292 2 C s 16 5.585729 1 C py
Vector 125 Occ=0.000000D+00 E= 6.290598D-01
MO Center= 4.5D-01, 9.6D-01, -9.9D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 11.171099 1 C px 43 -8.479780 2 C s
159 8.345673 6 C s 72 -7.670561 3 C s
225 -7.206174 8 C s 45 -6.767300 2 C py
73 6.527783 3 C px 161 5.873224 6 C py
130 5.368577 5 C s 160 -4.435525 6 C px
Vector 126 Occ=0.000000D+00 E= 6.355102D-01
MO Center= -5.3D-01, -1.7D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 17.237432 7 Cl s 130 16.279496 5 C s
132 14.333319 5 C py 14 -12.668060 1 C s
72 -10.555244 3 C s 43 -9.054135 2 C s
221 8.972955 8 C s 16 7.894391 1 C py
161 7.922367 6 C py 10 6.813642 1 C s
Vector 127 Occ=0.000000D+00 E= 6.405410D-01
MO Center= -1.0D+00, -4.8D-01, 1.9D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 22.266478 8 C s 130 22.055168 5 C s
159 -16.443665 6 C s 14 -16.271324 1 C s
73 -13.716610 3 C px 126 -13.344590 5 C s
196 -12.122332 7 Cl s 43 10.623405 2 C s
72 -10.659726 3 C s 155 9.672261 6 C s
Vector 128 Occ=0.000000D+00 E= 6.456666D-01
MO Center= -8.0D-01, 4.3D-01, 1.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.272330 3 C s 196 -7.306557 7 Cl s
130 -5.471891 5 C s 225 -5.132848 8 C s
14 -4.832634 1 C s 102 -4.478858 4 C px
132 -4.106629 5 C py 68 -3.828519 3 C s
131 -3.832238 5 C px 159 3.724970 6 C s
Vector 129 Occ=0.000000D+00 E= 6.507349D-01
MO Center= -1.1D+00, 4.6D-01, -2.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 40.661779 3 C s 14 -21.166851 1 C s
130 -14.464989 5 C s 160 13.851474 6 C px
225 -10.598909 8 C s 45 9.707233 2 C py
131 -9.715724 5 C px 155 -8.223090 6 C s
103 -7.592866 4 C py 68 -6.530573 3 C s
Vector 130 Occ=0.000000D+00 E= 6.619685D-01
MO Center= -4.3D-01, 7.6D-01, -6.3D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 19.945082 8 C s 159 -17.373458 6 C s
73 -13.288328 3 C px 72 -12.376424 3 C s
43 10.312991 2 C s 15 -9.318348 1 C px
130 7.128008 5 C s 44 -6.714171 2 C px
155 6.097718 6 C s 161 -5.761476 6 C py
Vector 131 Occ=0.000000D+00 E= 6.665220D-01
MO Center= -2.6D-01, -5.3D-01, -6.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 34.166745 1 C s 72 -23.835064 3 C s
103 15.146400 4 C py 130 -12.685500 5 C s
132 -12.294307 5 C py 74 -10.792550 3 C py
16 -10.284613 1 C py 160 -9.847923 6 C px
131 9.369071 5 C px 161 -8.653196 6 C py
Vector 132 Occ=0.000000D+00 E= 6.819741D-01
MO Center= -2.0D-01, 5.5D-01, 3.6D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.666588 5 C s 225 10.723883 8 C s
72 -8.861073 3 C s 159 -8.748728 6 C s
73 -7.750846 3 C px 155 7.224760 6 C s
68 -6.692753 3 C s 45 -6.655855 2 C py
43 6.093306 2 C s 196 -6.048378 7 Cl s
Vector 133 Occ=0.000000D+00 E= 6.841428D-01
MO Center= 2.5D-01, 1.9D-01, -3.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 11.530233 8 C s 196 -9.728283 7 Cl s
10 -7.390437 1 C s 97 7.373359 4 C s
130 6.376000 5 C s 103 -5.812451 4 C py
45 -5.775849 2 C py 322 -4.824269 13 H s
131 -4.763386 5 C px 102 4.700731 4 C px
Vector 134 Occ=0.000000D+00 E= 7.022310D-01
MO Center= 1.7D-01, 2.2D-01, -1.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.522658 1 C s 225 -8.330591 8 C s
44 7.307182 2 C px 159 6.322548 6 C s
221 -6.093641 8 C s 254 5.878972 9 O s
72 -4.584424 3 C s 126 -4.326479 5 C s
68 4.238881 3 C s 130 -4.139601 5 C s
Vector 135 Occ=0.000000D+00 E= 7.250718D-01
MO Center= -4.1D-01, 2.8D-01, -7.5D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -9.052347 4 C s 225 -8.959063 8 C s
14 8.762184 1 C s 68 7.604025 3 C s
221 -7.517431 8 C s 44 7.394880 2 C px
196 7.415513 7 Cl s 159 6.863949 6 C s
72 -6.731750 3 C s 15 5.901194 1 C px
Vector 136 Occ=0.000000D+00 E= 7.263989D-01
MO Center= 1.1D+00, 6.7D-01, -5.9D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.608789 3 C s 39 9.288854 2 C s
69 9.002859 3 C px 222 8.373038 8 C px
130 -7.452523 5 C s 14 -7.340548 1 C s
155 5.139388 6 C s 15 -4.959542 1 C px
41 -4.525920 2 C py 44 -4.108730 2 C px
Vector 137 Occ=0.000000D+00 E= 7.356343D-01
MO Center= -2.3D-01, 2.6D-01, -2.2D-03, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.995502 1 C s 126 7.257041 5 C s
97 -6.838895 4 C s 130 -6.710245 5 C s
16 -5.253686 1 C py 68 5.197769 3 C s
74 -5.039481 3 C py 155 -4.592896 6 C s
72 -4.455424 3 C s 223 -3.870477 8 C py
Vector 138 Occ=0.000000D+00 E= 7.444297D-01
MO Center= -5.3D-01, 6.2D-01, 6.0D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.220873 5 C s 97 -11.295151 4 C s
16 -9.099112 1 C py 225 9.112431 8 C s
43 8.089784 2 C s 159 -7.785082 6 C s
155 -7.468848 6 C s 68 7.420402 3 C s
39 -6.367849 2 C s 10 6.210389 1 C s
Vector 139 Occ=0.000000D+00 E= 7.658319D-01
MO Center= -6.2D-01, 7.2D-02, -5.6D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.500284 5 C s 10 6.924133 1 C s
68 5.861707 3 C s 155 -5.793886 6 C s
39 -4.965857 2 C s 97 -4.583473 4 C s
14 -3.734376 1 C s 221 -3.647557 8 C s
72 3.296999 3 C s 43 3.184233 2 C s
Vector 140 Occ=0.000000D+00 E= 7.819986D-01
MO Center= 2.2D-01, 6.0D-01, 1.6D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.826606 1 C s 130 -11.379344 5 C s
70 -10.250472 3 C py 39 9.840108 2 C s
157 6.562553 6 C py 97 -6.348669 4 C s
99 -5.957406 4 C py 127 -5.612110 5 C px
161 -5.242450 6 C py 72 -5.114609 3 C s
Vector 141 Occ=0.000000D+00 E= 7.983351D-01
MO Center= -1.9D-01, 4.4D-01, -5.2D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.919905 6 C s 225 -8.737978 8 C s
43 -7.618601 2 C s 72 -7.611838 3 C s
39 6.692783 2 C s 15 6.424107 1 C px
44 6.393923 2 C px 73 6.034404 3 C px
130 5.969809 5 C s 221 5.863002 8 C s
Vector 142 Occ=0.000000D+00 E= 8.235082D-01
MO Center= 5.7D-01, 8.8D-01, 2.3D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.064952 2 C s 68 6.940919 3 C s
10 -6.317992 1 C s 97 -5.715467 4 C s
223 4.626562 8 C py 40 -3.973365 2 C px
221 -3.989821 8 C s 283 -3.630070 10 O s
250 3.488014 9 O s 11 -3.278112 1 C px
Vector 143 Occ=0.000000D+00 E= 8.444542D-01
MO Center= 3.6D-01, 6.5D-01, 1.4D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.776887 3 C s 70 8.153236 3 C py
39 -7.034598 2 C s 98 6.223485 4 C px
127 5.119773 5 C px 40 -5.028709 2 C px
128 -3.576425 5 C py 157 -3.549300 6 C py
41 3.301454 2 C py 126 3.215297 5 C s
Vector 144 Occ=0.000000D+00 E= 8.583900D-01
MO Center= -1.3D-02, 4.6D-01, 1.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.080890 3 C s 72 8.815668 3 C s
221 -6.212944 8 C s 70 -5.920022 3 C py
97 -5.232887 4 C s 40 4.866569 2 C px
283 4.756176 10 O s 130 -4.498965 5 C s
196 -4.470434 7 Cl s 98 -4.434729 4 C px
Vector 145 Occ=0.000000D+00 E= 8.769625D-01
MO Center= 6.6D-01, 6.1D-01, 1.3D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 6.949182 3 C py 223 -6.550202 8 C py
68 5.541268 3 C s 283 5.066553 10 O s
40 -4.880912 2 C px 155 4.489159 6 C s
39 -4.349221 2 C s 69 -4.336859 3 C px
127 4.290174 5 C px 254 -4.073652 9 O s
Vector 146 Occ=0.000000D+00 E= 8.830839D-01
MO Center= 4.1D-02, 3.7D-01, -2.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.264438 3 C s 97 -9.351135 4 C s
225 -8.924812 8 C s 159 8.263786 6 C s
70 -6.155146 3 C py 99 -5.261809 4 C py
44 4.639144 2 C px 72 4.045631 3 C s
73 3.817221 3 C px 69 -3.519248 3 C px
Vector 147 Occ=0.000000D+00 E= 9.057235D-01
MO Center= -6.7D-01, -4.4D-01, 8.3D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.084014 4 C s 127 -8.984093 5 C px
155 -6.973224 6 C s 180 -5.064390 7 Cl s
159 3.497111 6 C s 225 -3.123944 8 C s
98 -3.032213 4 C px 15 2.849181 1 C px
40 -2.780884 2 C px 157 2.778036 6 C py
Vector 148 Occ=0.000000D+00 E= 9.170146D-01
MO Center= -9.3D-01, -4.6D-01, 1.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 8.131613 7 Cl s 225 -7.086220 8 C s
155 -6.244767 6 C s 39 -6.002393 2 C s
159 6.004461 6 C s 72 4.590668 3 C s
128 3.864860 5 C py 126 3.776736 5 C s
14 3.678770 1 C s 41 3.610771 2 C py
Vector 149 Occ=0.000000D+00 E= 9.490034D-01
MO Center= 2.6D-01, 1.8D-01, 9.0D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.772365 4 C s 70 7.866345 3 C py
39 -5.212365 2 C s 127 -4.133696 5 C px
180 4.004577 7 Cl s 128 3.693833 5 C py
221 3.579890 8 C s 223 -2.984078 8 C py
126 -2.690019 5 C s 225 -2.422823 8 C s
Vector 150 Occ=0.000000D+00 E= 9.583381D-01
MO Center= 2.5D-01, 4.2D-01, -5.1D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.491055 4 C s 221 -6.737729 8 C s
72 6.656698 3 C s 70 6.051928 3 C py
283 5.711425 10 O s 10 -5.642417 1 C s
14 -4.634025 1 C s 126 -4.564052 5 C s
130 -3.900853 5 C s 68 -3.622311 3 C s
Vector 151 Occ=0.000000D+00 E= 9.815886D-01
MO Center= -6.7D-01, 6.1D-01, -1.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.354724 4 C s 39 -8.564607 2 C s
130 -6.080554 5 C s 10 5.976361 1 C s
70 5.308369 3 C py 155 -5.311752 6 C s
127 -4.762529 5 C px 12 -4.472949 1 C py
99 4.384927 4 C py 41 3.906617 2 C py
Vector 152 Occ=0.000000D+00 E= 9.881306D-01
MO Center= 4.4D-01, 5.1D-01, 1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 6.098250 5 C py 180 5.879921 7 Cl s
39 5.688196 2 C s 130 5.383337 5 C s
97 -4.511428 4 C s 222 -4.110910 8 C px
250 4.093055 9 O s 99 -3.946534 4 C py
72 -3.786540 3 C s 225 3.330141 8 C s
Vector 153 Occ=0.000000D+00 E= 1.006636D+00
MO Center= 4.3D-02, 6.0D-01, 2.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.901168 1 C s 39 -8.752896 2 C s
155 -8.495686 6 C s 97 5.565384 4 C s
68 4.972111 3 C s 14 4.865415 1 C s
12 -4.636963 1 C py 127 -4.462041 5 C px
130 -4.346312 5 C s 41 3.843051 2 C py
Vector 154 Occ=0.000000D+00 E= 1.016148D+00
MO Center= 1.2D+00, 9.8D-01, 1.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -3.402751 10 O s 128 3.340937 5 C py
155 -3.355817 6 C s 69 3.178317 3 C px
10 3.144241 1 C s 156 -2.920944 6 C px
126 2.878664 5 C s 130 2.847504 5 C s
159 2.678833 6 C s 180 2.678252 7 Cl s
Vector 155 Occ=0.000000D+00 E= 1.030595D+00
MO Center= -3.4D-01, 6.5D-01, -7.8D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.631266 1 C s 14 4.350041 1 C s
68 3.663413 3 C s 196 -3.651985 7 Cl s
132 -3.533278 5 C py 127 -3.382497 5 C px
97 3.361896 4 C s 155 -3.331614 6 C s
126 3.138807 5 C s 12 -3.029606 1 C py
Vector 156 Occ=0.000000D+00 E= 1.046346D+00
MO Center= 1.6D-02, 5.5D-01, 1.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.217047 6 C s 221 5.801296 8 C s
69 -5.362449 3 C px 130 4.688189 5 C s
156 3.960898 6 C px 10 -3.740216 1 C s
97 -3.754581 4 C s 102 3.376065 4 C px
39 3.173059 2 C s 128 -3.064402 5 C py
Vector 157 Occ=0.000000D+00 E= 1.052108D+00
MO Center= 7.2D-02, 3.4D-01, -7.9D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -10.775245 8 C s 69 9.955174 3 C px
97 7.314579 4 C s 98 -4.286455 4 C px
39 4.130658 2 C s 159 3.427247 6 C s
155 -3.362950 6 C s 222 3.237250 8 C px
225 -3.194459 8 C s 41 -3.052053 2 C py
Vector 158 Occ=0.000000D+00 E= 1.073951D+00
MO Center= 1.6D+00, 9.8D-01, -5.4D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.439839 3 C s 279 -7.830872 10 O s
39 7.370308 2 C s 68 -7.337179 3 C s
14 -7.074669 1 C s 250 -5.348035 9 O s
73 -5.305490 3 C px 44 -4.355544 2 C px
10 -3.979934 1 C s 283 3.989590 10 O s
Vector 159 Occ=0.000000D+00 E= 1.079904D+00
MO Center= 1.1D+00, 5.8D-01, 1.9D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.647425 2 C s 10 -10.797424 1 C s
155 8.925261 6 C s 72 8.868041 3 C s
126 -5.203289 5 C s 44 -5.038438 2 C px
130 -5.058070 5 C s 14 -4.787171 1 C s
225 4.567014 8 C s 41 -4.462172 2 C py
Vector 160 Occ=0.000000D+00 E= 1.081972D+00
MO Center= -2.5D-01, 1.1D+00, -8.7D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -9.260793 8 C s 72 9.059381 3 C s
155 7.541622 6 C s 159 7.268627 6 C s
70 5.404251 3 C py 73 5.391035 3 C px
97 5.326055 4 C s 130 -5.334858 5 C s
39 -4.987716 2 C s 43 -4.234347 2 C s
Vector 161 Occ=0.000000D+00 E= 1.097100D+00
MO Center= 1.2D+00, 9.9D-01, 1.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.906108 3 C s 130 -8.572473 5 C s
68 7.813735 3 C s 97 7.688043 4 C s
39 -7.467351 2 C s 70 5.901234 3 C py
102 -5.051577 4 C px 126 -5.014764 5 C s
41 4.490149 2 C py 40 -4.408884 2 C px
Vector 162 Occ=0.000000D+00 E= 1.116006D+00
MO Center= 1.2D+00, 2.5D-01, -2.6D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.894846 6 C s 39 15.572199 2 C s
72 14.710110 3 C s 10 -13.414950 1 C s
130 -11.398816 5 C s 68 -10.773543 3 C s
225 -10.669555 8 C s 159 8.037132 6 C s
69 7.031149 3 C px 126 -6.921868 5 C s
Vector 163 Occ=0.000000D+00 E= 1.133012D+00
MO Center= 1.6D+00, 7.6D-01, -7.5D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.769269 3 C s 225 -8.367560 8 C s
97 -7.272695 4 C s 279 -6.614789 10 O s
130 -6.156400 5 C s 159 5.356141 6 C s
68 3.780465 3 C s 283 3.622971 10 O s
70 -3.599067 3 C py 221 3.520000 8 C s
Vector 164 Occ=0.000000D+00 E= 1.139634D+00
MO Center= 9.4D-01, 6.1D-01, -3.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.625062 4 C s 126 -9.723206 5 C s
68 -7.312358 3 C s 10 -6.761851 1 C s
72 -6.342224 3 C s 98 -4.978618 4 C px
155 4.838929 6 C s 254 4.686003 9 O s
221 4.638844 8 C s 127 -3.730556 5 C px
Vector 165 Occ=0.000000D+00 E= 1.154028D+00
MO Center= 2.5D-01, 5.6D-01, 8.9D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 35.824241 4 C s 10 -32.551460 1 C s
126 -24.617494 5 C s 39 24.315896 2 C s
155 23.916462 6 C s 68 -23.392604 3 C s
69 13.300576 3 C px 14 12.545608 1 C s
99 12.341017 4 C py 156 11.911212 6 C px
Vector 166 Occ=0.000000D+00 E= 1.163650D+00
MO Center= 1.1D-02, 4.2D-01, -8.6D-03, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 29.074448 2 C s 155 27.926928 6 C s
68 -26.977645 3 C s 126 -25.609487 5 C s
97 24.876677 4 C s 10 -19.652998 1 C s
69 18.004832 3 C px 41 -12.517868 2 C py
99 12.204451 4 C py 156 11.898291 6 C px
Vector 167 Occ=0.000000D+00 E= 1.170015D+00
MO Center= 9.8D-01, 1.8D-01, -3.9D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.231522 2 C s 10 -10.137776 1 C s
72 -9.375687 3 C s 126 -9.287928 5 C s
97 8.808395 4 C s 130 7.139200 5 C s
98 -6.527549 4 C px 69 6.493607 3 C px
221 -5.927490 8 C s 155 5.321080 6 C s
Vector 168 Occ=0.000000D+00 E= 1.173046D+00
MO Center= 6.8D-01, 5.9D-01, -6.1D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 18.206673 5 C s 68 12.926552 3 C s
39 -10.498578 2 C s 97 -7.350394 4 C s
155 -7.361757 6 C s 221 -6.608949 8 C s
98 6.311748 4 C px 127 5.314264 5 C px
222 4.820260 8 C px 128 4.782494 5 C py
Vector 169 Occ=0.000000D+00 E= 1.193341D+00
MO Center= 3.6D-01, 5.7D-02, -1.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.873393 3 C s 130 -13.417925 5 C s
39 -12.017047 2 C s 126 10.728767 5 C s
68 9.822642 3 C s 221 -8.093993 8 C s
10 6.109458 1 C s 41 5.486809 2 C py
225 -5.464359 8 C s 97 -4.776342 4 C s
Vector 170 Occ=0.000000D+00 E= 1.202126D+00
MO Center= 6.9D-01, 8.2D-01, -2.9D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.948782 3 C s 10 15.369380 1 C s
155 -15.019292 6 C s 221 -10.828081 8 C s
222 7.569503 8 C px 43 -6.635080 2 C s
73 6.578196 3 C px 159 6.575850 6 C s
156 -6.416496 6 C px 69 5.898009 3 C px
Vector 171 Occ=0.000000D+00 E= 1.228813D+00
MO Center= 5.6D-01, 8.8D-01, -1.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.812846 3 C s 225 -11.223420 8 C s
14 -10.957695 1 C s 10 6.953208 1 C s
131 -6.693065 5 C px 159 6.454260 6 C s
221 -4.826188 8 C s 250 -4.803626 9 O s
130 -4.303636 5 C s 161 4.323955 6 C py
Vector 172 Occ=0.000000D+00 E= 1.239846D+00
MO Center= 1.7D+00, 3.1D-01, -2.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.671228 6 C s 221 -6.878727 8 C s
69 6.814925 3 C px 10 -5.708414 1 C s
97 5.674619 4 C s 14 5.420596 1 C s
126 -5.384065 5 C s 222 4.779775 8 C px
72 -3.898696 3 C s 156 3.878280 6 C px
Vector 173 Occ=0.000000D+00 E= 1.248167D+00
MO Center= 2.4D-01, 4.7D-01, -1.7D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.348185 3 C s 126 12.519522 5 C s
130 -11.301261 5 C s 221 -7.708585 8 C s
98 5.728480 4 C px 44 -5.528649 2 C px
11 5.188548 1 C px 14 -5.132842 1 C s
10 4.962077 1 C s 40 4.970974 2 C px
Vector 174 Occ=0.000000D+00 E= 1.272937D+00
MO Center= -3.5D-01, 1.0D+00, 9.6D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.235919 3 C s 159 10.972996 6 C s
11 -10.496570 1 C px 40 -9.710398 2 C px
39 9.110534 2 C s 43 -8.984331 2 C s
130 8.754215 5 C s 225 -8.760276 8 C s
15 8.244326 1 C px 72 -8.129793 3 C s
Vector 175 Occ=0.000000D+00 E= 1.288477D+00
MO Center= -7.8D-01, 8.4D-01, 9.4D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.591330 5 C s 221 -8.955164 8 C s
39 8.688863 2 C s 225 -8.705520 8 C s
10 -7.710982 1 C s 159 7.159610 6 C s
72 7.011056 3 C s 130 -7.027860 5 C s
69 6.175415 3 C px 14 5.238066 1 C s
Vector 176 Occ=0.000000D+00 E= 1.293786D+00
MO Center= -3.2D-01, 4.8D-01, -1.8D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.436093 3 C s 130 -9.568256 5 C s
126 9.094269 5 C s 68 -6.005498 3 C s
225 -5.891799 8 C s 97 -4.789703 4 C s
40 3.684998 2 C px 11 3.256643 1 C px
250 -3.062933 9 O s 69 -2.836761 3 C px
Vector 177 Occ=0.000000D+00 E= 1.304967D+00
MO Center= 3.5D-01, 6.6D-01, -1.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.757106 3 C s 68 -10.218890 3 C s
155 -9.302886 6 C s 221 -8.839787 8 C s
14 -7.988634 1 C s 159 7.313887 6 C s
225 -7.232895 8 C s 39 6.976718 2 C s
250 6.034939 9 O s 43 -5.940220 2 C s
Vector 178 Occ=0.000000D+00 E= 1.318317D+00
MO Center= -8.4D-01, 1.0D+00, 2.3D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 15.727984 1 C s 14 -10.729783 1 C s
157 -7.270450 6 C py 72 6.854379 3 C s
126 -6.655633 5 C s 130 4.896410 5 C s
12 -4.472179 1 C py 97 -3.986239 4 C s
70 -3.845117 3 C py 40 3.781608 2 C px
Vector 179 Occ=0.000000D+00 E= 1.333012D+00
MO Center= -2.0D-01, 8.0D-01, 6.3D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.164836 3 C s 72 -5.870867 3 C s
10 -4.802347 1 C s 14 4.367876 1 C s
225 4.233949 8 C s 157 3.904696 6 C py
99 -3.771057 4 C py 127 -3.415687 5 C px
221 -3.430636 8 C s 279 3.324628 10 O s
Vector 180 Occ=0.000000D+00 E= 1.340709D+00
MO Center= -6.7D-01, 2.1D-01, -1.4D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -11.025490 5 C s 97 10.765766 4 C s
68 5.027325 3 C s 132 -4.782765 5 C py
127 -4.646544 5 C px 39 -4.592027 2 C s
196 -4.607152 7 Cl s 98 -4.530522 4 C px
128 -3.480953 5 C py 160 3.370625 6 C px
Vector 181 Occ=0.000000D+00 E= 1.346206D+00
MO Center= -3.2D-01, 4.3D-01, 4.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.269091 4 C s 132 -5.546722 5 C py
196 -5.379775 7 Cl s 99 3.142099 4 C py
16 -3.019532 1 C py 126 -2.972395 5 C s
69 2.951679 3 C px 128 -2.792080 5 C py
221 2.654850 8 C s 283 -2.440440 10 O s
Vector 182 Occ=0.000000D+00 E= 1.350730D+00
MO Center= -5.3D-01, 2.4D-01, 7.9D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 18.660704 5 C s 225 -8.664971 8 C s
72 8.587964 3 C s 68 -6.205921 3 C s
132 -5.700589 5 C py 196 -5.391416 7 Cl s
39 5.326399 2 C s 97 -5.231597 4 C s
130 -4.905642 5 C s 98 4.806886 4 C px
Vector 183 Occ=0.000000D+00 E= 1.368769D+00
MO Center= -2.4D-01, 4.1D-01, 6.8D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.737350 4 C s 68 -8.500552 3 C s
225 -6.502321 8 C s 127 -5.550809 5 C px
159 5.358131 6 C s 126 -4.578089 5 C s
155 -4.519820 6 C s 14 4.400453 1 C s
10 4.256047 1 C s 43 -3.910461 2 C s
Vector 184 Occ=0.000000D+00 E= 1.386525D+00
MO Center= -8.3D-02, 5.5D-01, -3.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.414462 3 C s 39 -10.905968 2 C s
155 -9.627104 6 C s 14 -8.053294 1 C s
221 -6.850760 8 C s 126 6.011652 5 C s
69 -5.299843 3 C px 97 -4.830286 4 C s
103 -4.463303 4 C py 321 -3.802906 13 H s
Vector 185 Occ=0.000000D+00 E= 1.393969D+00
MO Center= -5.2D-01, 9.9D-01, -2.5D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 16.128035 4 C s 39 -11.781290 2 C s
155 -10.392440 6 C s 10 8.110347 1 C s
68 -7.921647 3 C s 127 -5.448994 5 C px
221 5.281092 8 C s 15 5.047736 1 C px
69 4.825581 3 C px 11 4.762848 1 C px
Vector 186 Occ=0.000000D+00 E= 1.415409D+00
MO Center= 7.1D-01, 8.3D-01, 1.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 9.343092 2 C px 39 -9.075870 2 C s
11 9.006515 1 C px 10 7.967259 1 C s
157 7.705365 6 C py 70 -7.382258 3 C py
127 -7.181736 5 C px 68 6.514105 3 C s
221 -5.677625 8 C s 98 -5.571901 4 C px
Vector 187 Occ=0.000000D+00 E= 1.423916D+00
MO Center= -3.6D-01, 1.3D+00, 2.0D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 23.226019 6 C s 126 -17.099597 5 C s
10 -15.943778 1 C s 130 12.488001 5 C s
72 -11.316420 3 C s 68 -11.091087 3 C s
97 9.793597 4 C s 225 6.511523 8 C s
12 6.477265 1 C py 41 -6.267281 2 C py
Vector 188 Occ=0.000000D+00 E= 1.442105D+00
MO Center= -2.4D-01, 6.4D-01, 7.3D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -19.481231 3 C s 39 19.371308 2 C s
97 17.548068 4 C s 10 -13.721754 1 C s
126 -13.552385 5 C s 72 13.067183 3 C s
130 -8.197308 5 C s 221 6.202835 8 C s
159 5.771288 6 C s 225 -5.556897 8 C s
Vector 189 Occ=0.000000D+00 E= 1.454486D+00
MO Center= 6.0D-01, 3.5D-01, 1.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 19.689249 3 C py 39 -14.244272 2 C s
97 13.527304 4 C s 99 10.582873 4 C py
126 -10.138381 5 C s 40 -8.363405 2 C px
157 -8.085210 6 C py 155 8.042872 6 C s
98 7.979408 4 C px 41 7.530838 2 C py
Vector 190 Occ=0.000000D+00 E= 1.472609D+00
MO Center= 7.2D-01, 4.9D-01, -2.5D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.838316 3 C s 225 -10.155221 8 C s
155 -8.619097 6 C s 68 -7.261461 3 C s
130 -6.893378 5 C s 159 6.759376 6 C s
43 -4.734676 2 C s 221 -4.617034 8 C s
160 4.287185 6 C px 222 -4.032511 8 C px
Vector 191 Occ=0.000000D+00 E= 1.504828D+00
MO Center= 8.9D-02, 3.8D-01, 1.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -20.924977 4 C s 68 20.390767 3 C s
126 17.974976 5 C s 39 -17.275381 2 C s
10 15.860256 1 C s 155 -15.911788 6 C s
14 5.709461 1 C s 156 -4.084062 6 C px
128 3.909282 5 C py 222 3.824474 8 C px
Vector 192 Occ=0.000000D+00 E= 1.518138D+00
MO Center= -5.8D-01, 6.2D-01, -1.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -11.358345 6 C s 10 11.074114 1 C s
39 -10.134528 2 C s 72 8.325536 3 C s
126 7.662757 5 C s 97 -6.782866 4 C s
68 6.186493 3 C s 14 -5.406573 1 C s
98 4.454764 4 C px 127 3.546831 5 C px
Vector 193 Occ=0.000000D+00 E= 1.528023D+00
MO Center= -8.5D-01, 9.6D-01, 4.5D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.677540 1 C s 97 -13.500866 4 C s
130 -11.852956 5 C s 72 -10.440452 3 C s
10 -9.445903 1 C s 16 -8.795966 1 C py
74 -7.521043 3 C py 103 7.258269 4 C py
132 -6.701438 5 C py 68 6.203899 3 C s
Vector 194 Occ=0.000000D+00 E= 1.577086D+00
MO Center= 1.4D+00, 2.1D-01, -2.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 14.208334 3 C s 39 -11.738503 2 C s
10 8.525992 1 C s 14 -7.620958 1 C s
221 -7.308978 8 C s 126 7.106905 5 C s
97 -7.048527 4 C s 155 -4.860214 6 C s
99 -4.820180 4 C py 130 4.841519 5 C s
Vector 195 Occ=0.000000D+00 E= 1.595723D+00
MO Center= 1.3D+00, 1.1D+00, 1.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 7.264770 8 C s 130 5.756811 5 C s
72 -5.007112 3 C s 283 -4.865546 10 O s
225 4.380761 8 C s 69 3.527602 3 C px
235 -3.455457 8 C dxx 68 -3.247466 3 C s
217 -3.164455 8 C s 41 -2.922259 2 C py
Vector 196 Occ=0.000000D+00 E= 1.652770D+00
MO Center= 2.0D-01, 6.1D-01, -2.0D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.265807 3 C s 130 -8.915534 5 C s
225 -5.853633 8 C s 160 4.712862 6 C px
70 4.240566 3 C py 97 4.003428 4 C s
45 3.787178 2 C py 159 3.605628 6 C s
99 3.185918 4 C py 102 -3.164104 4 C px
Vector 197 Occ=0.000000D+00 E= 1.658382D+00
MO Center= 5.5D-01, 9.1D-01, -1.4D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.163592 3 C s 39 -6.835783 2 C s
130 -5.960086 5 C s 10 5.793657 1 C s
68 5.464895 3 C s 41 3.595498 2 C py
155 -3.554937 6 C s 126 3.426332 5 C s
45 3.055342 2 C py 69 -2.810973 3 C px
Vector 198 Occ=0.000000D+00 E= 1.669690D+00
MO Center= 5.9D-01, 4.6D-01, -7.7D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.272479 3 C s 130 -9.340167 5 C s
70 -4.652618 3 C py 221 -4.282652 8 C s
98 -4.124832 4 C px 40 4.016490 2 C px
45 3.531468 2 C py 157 3.514328 6 C py
127 -3.291204 5 C px 180 3.198013 7 Cl s
Vector 199 Occ=0.000000D+00 E= 1.697103D+00
MO Center= -2.4D-01, 2.3D-01, -2.8D-04, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.968334 3 C s 14 -8.709715 1 C s
155 -6.879577 6 C s 68 6.447175 3 C s
103 -4.777198 4 C py 225 -4.652729 8 C s
99 -4.495357 4 C py 126 3.990832 5 C s
39 -3.899915 2 C s 321 -3.843065 13 H s
Vector 200 Occ=0.000000D+00 E= 1.754913D+00
MO Center= 1.2D+00, 9.3D-01, 1.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.715693 2 C s 68 -6.030044 3 C s
10 -4.468110 1 C s 155 4.356122 6 C s
72 4.181300 3 C s 196 -3.534023 7 Cl s
97 3.387330 4 C s 126 -3.058732 5 C s
83 2.900331 3 C dxy 41 -2.875747 2 C py
Vector 201 Occ=0.000000D+00 E= 1.792599D+00
MO Center= -1.5D+00, -1.7D+00, 6.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -14.759706 7 Cl s 180 14.599598 7 Cl s
97 8.768321 4 C s 155 7.879408 6 C s
132 -7.355641 5 C py 126 -7.240987 5 C s
43 6.090863 2 C s 209 -4.931623 7 Cl dyy
225 4.716025 8 C s 206 -4.608825 7 Cl dxx
Vector 202 Occ=0.000000D+00 E= 1.825142D+00
MO Center= -3.5D-01, -1.0D-01, 1.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.157165 3 C s 14 -3.649418 1 C s
170 -3.382126 6 C dxy 68 -3.184584 3 C s
141 2.773034 5 C dxy 112 2.642158 4 C dxy
97 2.606708 4 C s 127 -2.355451 5 C px
69 2.289227 3 C px 40 2.139313 2 C px
Vector 203 Occ=0.000000D+00 E= 1.862283D+00
MO Center= 2.3D+00, 2.1D-01, -2.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 2.945359 8 C dxx 250 -2.614841 9 O s
180 2.392195 7 Cl s 14 2.308266 1 C s
225 -2.269069 8 C s 127 2.241790 5 C px
217 2.225689 8 C s 238 2.092357 8 C dyy
155 2.036851 6 C s 82 -1.993674 3 C dxx
Vector 204 Occ=0.000000D+00 E= 1.915146D+00
MO Center= -6.8D-02, 4.7D-01, 4.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.625772 3 C py 10 4.948267 1 C s
155 -4.664453 6 C s 97 4.114534 4 C s
39 -3.664618 2 C s 12 -3.616331 1 C py
157 -3.507800 6 C py 83 3.271136 3 C dxy
99 2.794109 4 C py 170 2.583577 6 C dxy
Vector 205 Occ=0.000000D+00 E= 1.961671D+00
MO Center= -3.3D-01, 7.9D-01, 4.6D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.684064 2 C s 10 -3.820799 1 C s
27 -3.768883 1 C dyy 320 -3.700469 13 H s
114 3.371256 4 C dyy 169 3.259021 6 C dxx
112 -3.086628 4 C dxy 11 -3.048951 1 C px
330 -3.035869 14 H s 225 2.999906 8 C s
Vector 206 Occ=0.000000D+00 E= 1.974393D+00
MO Center= -6.5D-01, 5.2D-01, -1.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.689575 1 C s 196 5.055151 7 Cl s
25 4.829268 1 C dxy 54 4.541250 2 C dxy
14 4.098146 1 C s 180 -4.066794 7 Cl s
39 -3.838674 2 C s 170 3.429445 6 C dxy
72 -3.153893 3 C s 155 -2.454760 6 C s
Vector 207 Occ=0.000000D+00 E= 1.987348D+00
MO Center= -6.8D-01, 4.9D-02, 1.3D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -6.506414 7 Cl s 10 6.374009 1 C s
180 5.468186 7 Cl s 97 -5.320008 4 C s
126 5.169024 5 C s 155 -5.025046 6 C s
320 4.945423 13 H s 169 -4.618332 6 C dxx
72 4.384271 3 C s 114 -3.977535 4 C dyy
Vector 208 Occ=0.000000D+00 E= 2.018356D+00
MO Center= 3.7D-01, 8.8D-02, -1.1D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 4.362612 5 C dxy 68 4.225249 3 C s
112 4.176370 4 C dxy 320 3.884800 13 H s
111 -3.766272 4 C dxx 169 -3.644066 6 C dxx
330 3.463002 14 H s 85 3.348383 3 C dyy
72 3.273827 3 C s 93 -2.827426 4 C s
Vector 209 Occ=0.000000D+00 E= 2.036099D+00
MO Center= 1.8D+00, 6.3D-01, 1.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -4.054740 4 C s 68 3.905742 3 C s
126 3.738681 5 C s 180 3.537802 7 Cl s
196 -3.211809 7 Cl s 155 -2.891538 6 C s
225 2.868567 8 C s 159 -2.809585 6 C s
43 2.501718 2 C s 128 2.361355 5 C py
Vector 210 Occ=0.000000D+00 E= 2.102602D+00
MO Center= -3.4D-01, 2.6D-01, 6.7D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.314465 5 C s 155 -7.570596 6 C s
10 7.400425 1 C s 97 -6.208375 4 C s
39 -5.837624 2 C s 141 -5.808905 5 C dxy
72 5.295223 3 C s 35 -5.206678 2 C s
156 -5.125163 6 C px 330 -4.934328 14 H s
Vector 211 Occ=0.000000D+00 E= 2.149962D+00
MO Center= 1.2D+00, 6.4D-01, 1.1D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.591383 3 C s 54 5.464180 2 C dxy
112 -4.696904 4 C dxy 310 -4.687716 12 H s
39 -4.604073 2 C s 82 -4.542479 3 C dxx
25 3.788711 1 C dxy 320 -3.564321 13 H s
225 3.484924 8 C s 72 -3.385079 3 C s
Vector 212 Occ=0.000000D+00 E= 2.209252D+00
MO Center= 8.1D-01, 4.7D-01, -8.1D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.625353 3 C s 112 5.827565 4 C dxy
85 -5.277747 3 C dyy 6 -4.903751 1 C s
53 4.130433 2 C dxx 151 4.053456 6 C s
225 -3.835415 8 C s 320 3.723400 13 H s
27 -3.689136 1 C dyy 97 3.661159 4 C s
Vector 213 Occ=0.000000D+00 E= 2.254191D+00
MO Center= -6.3D-02, 7.5D-01, 2.8D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 11.015238 1 C dxy 300 10.806023 11 H s
10 9.115263 1 C s 54 8.123632 2 C dxy
310 -8.011552 12 H s 27 -7.540285 1 C dyy
169 7.225725 6 C dxx 330 -7.067045 14 H s
39 -6.844069 2 C s 6 -6.281478 1 C s
Vector 214 Occ=0.000000D+00 E= 2.261229D+00
MO Center= -2.0D+00, -2.3D+00, 6.6D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -2.122864 7 Cl pz 189 1.935995 7 Cl pz
195 1.243830 7 Cl pz 183 -0.755025 7 Cl pz
72 0.595585 3 C s 199 -0.548371 7 Cl pz
68 0.499606 3 C s 130 -0.484536 5 C s
144 -0.424646 5 C dyz 221 -0.397158 8 C s
Vector 215 Occ=0.000000D+00 E= 2.289434D+00
MO Center= 2.3D+00, 1.6D+00, 3.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 7.239512 15 H s 68 -4.446098 3 C s
279 -4.214501 10 O s 69 -3.905614 3 C px
222 -3.868385 8 C px 281 -3.629651 10 O py
280 3.092539 10 O px 14 -2.810143 1 C s
64 2.366089 3 C s 73 -2.288822 3 C px
Vector 216 Occ=0.000000D+00 E= 2.346984D+00
MO Center= -1.6D+00, -2.0D+00, 1.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 3.548608 10 O s 202 1.604329 7 Cl dxz
280 -1.432558 10 O px 25 -1.299906 1 C dxy
340 -1.294940 15 H s 72 1.232677 3 C s
310 1.234534 12 H s 54 -1.189763 2 C dxy
82 1.176107 3 C dxx 69 1.112766 3 C px
Vector 217 Occ=0.000000D+00 E= 2.361688D+00
MO Center= 7.5D-01, 4.0D-02, 7.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 9.654622 10 O s 280 -3.779919 10 O px
25 -3.727831 1 C dxy 300 -3.379449 11 H s
310 3.271096 12 H s 54 -3.194498 2 C dxy
217 -3.190084 8 C s 340 -3.158378 15 H s
82 2.890814 3 C dxx 223 -2.866447 8 C py
Vector 218 Occ=0.000000D+00 E= 2.388692D+00
MO Center= 3.6D-01, -3.3D-01, 7.3D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 7.497348 10 O s 39 5.617143 2 C s
310 5.175308 12 H s 10 -5.138709 1 C s
56 -5.051388 2 C dyy 236 -3.978782 8 C dxy
25 -3.874328 1 C dxy 300 -3.784560 11 H s
35 -3.699784 2 C s 54 -3.577695 2 C dxy
Vector 219 Occ=0.000000D+00 E= 2.413991D+00
MO Center= -1.5D+00, -1.9D+00, 4.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -5.307940 5 C s 72 4.854150 3 C s
126 -4.560731 5 C s 39 3.443646 2 C s
236 -2.369459 8 C dxy 300 -2.257891 11 H s
169 -2.215971 6 C dxx 98 -2.156182 4 C px
330 2.112740 14 H s 25 -2.066990 1 C dxy
Vector 220 Occ=0.000000D+00 E= 2.439034D+00
MO Center= -2.9D-01, -6.1D-01, 2.8D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.762454 1 C s 83 4.779823 3 C dxy
300 4.698207 11 H s 236 4.657372 8 C dxy
25 4.567731 1 C dxy 310 -4.068071 12 H s
56 3.998836 2 C dyy 39 -3.694225 2 C s
27 -3.421653 1 C dyy 35 3.255112 2 C s
Vector 221 Occ=0.000000D+00 E= 2.480005D+00
MO Center= -2.0D+00, -2.3D+00, 5.6D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 1.725034 7 Cl dyz 210 -1.521893 7 Cl dyz
202 0.827548 7 Cl dxz 208 -0.730668 7 Cl dxz
144 -0.609822 5 C dyz 129 0.484139 5 C pz
225 0.379128 8 C s 221 0.375219 8 C s
72 -0.372233 3 C s 75 -0.307626 3 C pz
Vector 222 Occ=0.000000D+00 E= 2.565414D+00
MO Center= 2.5D+00, 2.1D-02, -3.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 11.020258 9 O s 72 -4.394744 3 C s
217 -4.404381 8 C s 223 4.304878 8 C py
252 3.608520 9 O py 225 3.525348 8 C s
39 3.506402 2 C s 251 -3.513663 9 O px
238 -3.267282 8 C dyy 283 -3.099092 10 O s
Vector 223 Occ=0.000000D+00 E= 2.573690D+00
MO Center= 2.4D+00, 7.7D-01, 2.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.634379 3 C s 14 -4.187071 1 C s
130 -3.977276 5 C s 44 -3.850633 2 C px
250 3.746374 9 O s 221 -3.361250 8 C s
235 -2.413725 8 C dxx 340 -2.253494 15 H s
102 -2.238927 4 C px 252 2.224414 9 O py
Vector 224 Occ=0.000000D+00 E= 2.610648D+00
MO Center= -8.6D-01, 7.1D-02, -1.4D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.487582 4 C s 126 -3.140358 5 C s
68 -2.235130 3 C s 250 1.923565 9 O s
10 -1.818858 1 C s 39 1.743236 2 C s
72 -1.677006 3 C s 180 1.432716 7 Cl s
169 -1.167426 6 C dxx 196 1.163113 7 Cl s
Vector 225 Occ=0.000000D+00 E= 2.622656D+00
MO Center= -1.5D+00, -1.7D+00, 3.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.399831 5 C s 155 -7.238784 6 C s
10 5.726139 1 C s 180 -4.228071 7 Cl s
39 -4.203229 2 C s 97 -4.170294 4 C s
68 4.053025 3 C s 169 3.724409 6 C dxx
330 -3.433569 14 H s 320 -2.756083 13 H s
Vector 226 Occ=0.000000D+00 E= 2.640043D+00
MO Center= -1.6D+00, -1.8D+00, 3.7D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.636204 4 C s 155 -5.988317 6 C s
127 -5.535415 5 C px 10 3.214466 1 C s
39 -3.197412 2 C s 70 2.964564 3 C py
98 -2.539692 4 C px 126 -2.280825 5 C s
112 2.240524 4 C dxy 68 -1.965740 3 C s
Vector 227 Occ=0.000000D+00 E= 2.717193D+00
MO Center= 2.0D+00, 1.4D+00, 2.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 2.575719 8 C s 279 -2.540770 10 O s
97 2.441939 4 C s 159 -2.447955 6 C s
14 -2.242576 1 C s 44 -2.160609 2 C px
235 1.791169 8 C dxx 73 -1.771119 3 C px
126 -1.655359 5 C s 222 -1.616266 8 C px
Vector 228 Occ=0.000000D+00 E= 2.770297D+00
MO Center= -1.3D+00, 5.4D-01, 1.5D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.241976 1 C pz 125 -1.157774 5 C pz
39 -1.059426 2 C s 221 0.946736 8 C s
5 -0.919548 1 C pz 126 0.884291 5 C s
121 0.840480 5 C pz 72 -0.817062 3 C s
69 -0.775650 3 C px 10 0.734663 1 C s
Vector 229 Occ=0.000000D+00 E= 2.788796D+00
MO Center= -1.3D+00, 4.8D-01, 1.4D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.664381 1 C s 154 -1.384065 6 C pz
72 -1.139313 3 C s 150 1.006855 6 C pz
38 0.772414 2 C pz 279 0.739836 10 O s
73 0.733944 3 C px 44 0.730141 2 C px
283 -0.729657 10 O s 96 0.678149 4 C pz
Vector 230 Occ=0.000000D+00 E= 2.814493D+00
MO Center= -1.0D+00, 5.3D-01, 9.8D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 5.032050 11 H s 14 3.319190 1 C s
69 3.144866 3 C px 27 -2.670630 1 C dyy
25 2.569751 1 C dxy 159 2.367102 6 C s
6 -2.271409 1 C s 141 -2.242067 5 C dxy
130 -2.141820 5 C s 143 -2.147620 5 C dyy
Vector 231 Occ=0.000000D+00 E= 2.843505D+00
MO Center= 1.5D-01, 6.2D-01, 7.2D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.972704 6 C s 320 -1.952112 13 H s
97 1.871910 4 C s 300 1.833891 11 H s
310 1.744212 12 H s 16 1.695524 1 C py
69 1.703492 3 C px 83 -1.665988 3 C dxy
112 -1.654938 4 C dxy 221 -1.590606 8 C s
Vector 232 Occ=0.000000D+00 E= 2.867620D+00
MO Center= 3.5D-01, 6.1D-01, -1.1D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -2.836112 3 C s 14 2.769278 1 C s
97 -1.510135 4 C s 221 1.357747 8 C s
283 -1.289923 10 O s 127 1.260838 5 C px
68 1.061317 3 C s 126 1.030616 5 C s
330 -1.021512 14 H s 320 0.998630 13 H s
Vector 233 Occ=0.000000D+00 E= 2.891371D+00
MO Center= -3.6D-01, 9.3D-02, -1.2D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 2.591620 5 C dxy 180 -2.397552 7 Cl s
310 2.396408 12 H s 191 -2.080719 7 Cl py
169 -1.970197 6 C dxx 143 1.958548 5 C dyy
330 1.692587 14 H s 41 -1.679608 2 C py
128 -1.417781 5 C py 225 1.402298 8 C s
Vector 234 Occ=0.000000D+00 E= 2.906412D+00
MO Center= 4.4D-01, 2.6D-01, -2.6D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.914327 5 C s 14 -3.363043 1 C s
141 -2.029281 5 C dxy 132 1.818839 5 C py
74 1.746584 3 C py 16 1.645093 1 C py
161 1.606210 6 C py 180 1.529378 7 Cl s
70 -1.517259 3 C py 310 -1.490451 12 H s
Vector 235 Occ=0.000000D+00 E= 2.991639D+00
MO Center= -9.8D-01, 6.6D-01, 1.6D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 5.385568 14 H s 155 5.082397 6 C s
156 4.651982 6 C px 68 3.826801 3 C s
39 -3.688557 2 C s 69 -3.581561 3 C px
41 3.559761 2 C py 169 -2.956157 6 C dxx
310 -2.896248 12 H s 97 -2.761222 4 C s
Vector 236 Occ=0.000000D+00 E= 3.005557D+00
MO Center= -3.5D-01, -1.4D-01, -2.0D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.769055 4 C s 320 4.364798 13 H s
99 4.293101 4 C py 10 3.747819 1 C s
39 -3.612175 2 C s 126 -3.484353 5 C s
98 -3.174230 4 C px 93 -2.922865 4 C s
310 -2.921633 12 H s 128 -2.849600 5 C py
Vector 237 Occ=0.000000D+00 E= 3.026975D+00
MO Center= -3.6D-01, 4.4D-01, -1.9D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -3.462610 8 C s 10 3.316123 1 C s
130 -3.324881 5 C s 159 3.047188 6 C s
72 2.943532 3 C s 73 2.707716 3 C px
97 2.713451 4 C s 320 2.347813 13 H s
14 2.297826 1 C s 102 -2.275567 4 C px
Vector 238 Occ=0.000000D+00 E= 3.048711D+00
MO Center= -3.9D-01, 5.1D-01, 1.2D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.863777 5 C s 225 1.784228 8 C s
283 -1.771176 10 O s 10 1.418367 1 C s
221 1.329895 8 C s 72 -1.212782 3 C s
14 -1.197489 1 C s 279 1.070523 10 O s
320 0.978653 13 H s 155 -0.941277 6 C s
Vector 239 Occ=0.000000D+00 E= 3.088421D+00
MO Center= -3.1D-01, 6.1D-01, 2.5D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -1.798331 6 C s 126 1.713799 5 C s
320 -1.295797 13 H s 330 -1.226336 14 H s
156 -1.190124 6 C px 128 1.145067 5 C py
112 -1.090639 4 C dxy 10 1.079712 1 C s
68 -1.047389 3 C s 114 1.005149 4 C dyy
Vector 240 Occ=0.000000D+00 E= 3.124290D+00
MO Center= -6.4D-01, 5.6D-01, -5.7D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.941095 3 C pz 125 0.911559 5 C pz
38 -0.839780 2 C pz 154 -0.834936 6 C pz
28 -0.799313 1 C dyz 9 0.752929 1 C pz
96 -0.702567 4 C pz 84 -0.656832 3 C dxz
254 0.641776 9 O s 171 -0.632903 6 C dxz
Vector 241 Occ=0.000000D+00 E= 3.147960D+00
MO Center= 1.1D+00, 6.7D-01, 5.7D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 6.267724 10 O s 39 -4.006175 2 C s
126 3.791971 5 C s 283 -3.360066 10 O s
225 2.960131 8 C s 250 -2.806706 9 O s
97 -2.370775 4 C s 10 2.135594 1 C s
141 -2.115100 5 C dxy 68 1.989089 3 C s
Vector 242 Occ=0.000000D+00 E= 3.169403D+00
MO Center= 1.5D+00, 3.6D-02, -3.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 8.018717 9 O s 97 -5.746892 4 C s
225 3.422579 8 C s 126 3.312766 5 C s
68 3.128129 3 C s 69 -2.942170 3 C px
159 -2.844991 6 C s 254 -2.539127 9 O s
43 2.296241 2 C s 267 -2.264765 9 O dyy
Vector 243 Occ=0.000000D+00 E= 3.196696D+00
MO Center= -4.0D-01, 3.1D-01, -2.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.387281 5 C s 97 -4.197870 4 C s
69 -3.081815 3 C px 10 2.804932 1 C s
250 -2.806335 9 O s 99 -2.745190 4 C py
300 -2.622346 11 H s 68 2.336109 3 C s
221 2.179647 8 C s 225 -1.951022 8 C s
Vector 244 Occ=0.000000D+00 E= 3.208689D+00
MO Center= 8.9D-01, 6.5D-01, 5.9D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -3.701369 4 C s 72 3.643588 3 C s
279 -3.501422 10 O s 225 -3.104113 8 C s
10 2.866250 1 C s 283 2.582561 10 O s
221 -2.277433 8 C s 127 2.153897 5 C px
39 -2.132230 2 C s 159 2.142867 6 C s
Vector 245 Occ=0.000000D+00 E= 3.220547D+00
MO Center= -2.6D-01, 2.6D-01, -3.4D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.407123 6 C s 39 4.405859 2 C s
130 -4.098711 5 C s 97 4.023151 4 C s
10 -3.943173 1 C s 68 -3.280830 3 C s
69 2.400578 3 C px 72 2.337619 3 C s
132 -2.342163 5 C py 41 -2.251022 2 C py
Vector 246 Occ=0.000000D+00 E= 3.257568D+00
MO Center= 1.2D-02, 5.8D-01, -1.5D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.546707 5 C s 225 2.389183 8 C s
97 -2.293039 4 C s 72 -2.234830 3 C s
10 1.891956 1 C s 159 -1.670665 6 C s
14 -1.544603 1 C s 126 -1.480610 5 C s
155 1.343232 6 C s 279 1.294284 10 O s
Vector 247 Occ=0.000000D+00 E= 3.288845D+00
MO Center= -1.7D-01, 8.5D-01, 2.1D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.418029 3 C s 10 3.053307 1 C s
97 -2.771226 4 C s 279 1.811195 10 O s
130 1.726904 5 C s 126 -1.546424 5 C s
155 -1.444592 6 C s 310 -1.407344 12 H s
41 1.275396 2 C py 99 -1.276716 4 C py
Vector 248 Occ=0.000000D+00 E= 3.296345D+00
MO Center= -2.5D-01, 2.4D-01, -3.1D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.538736 1 C s 126 -1.790948 5 C s
279 1.508752 10 O s 157 -1.390548 6 C py
97 -1.332967 4 C s 250 -1.228425 9 O s
130 1.124708 5 C s 310 -1.112194 12 H s
68 1.026371 3 C s 12 -0.891864 1 C py
Vector 249 Occ=0.000000D+00 E= 3.318069D+00
MO Center= -2.6D-01, 4.5D-01, -3.2D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -3.095031 4 C s 10 3.018016 1 C s
68 2.891338 3 C s 72 2.416267 3 C s
221 -1.939855 8 C s 16 1.760778 1 C py
14 -1.687975 1 C s 250 -1.635915 9 O s
43 -1.458789 2 C s 126 -1.419092 5 C s
Vector 250 Occ=0.000000D+00 E= 3.336414D+00
MO Center= -7.6D-01, 4.8D-01, 1.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.515352 3 C s 97 -2.347313 4 C s
10 2.215075 1 C s 279 -2.084004 10 O s
68 -2.030528 3 C s 39 1.957075 2 C s
14 -1.906881 1 C s 70 -1.840787 3 C py
16 1.568776 1 C py 127 1.247015 5 C px
Vector 251 Occ=0.000000D+00 E= 3.341219D+00
MO Center= -6.9D-01, 8.1D-01, -6.2D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -6.593346 4 C s 10 6.418306 1 C s
130 5.699770 5 C s 72 -5.454516 3 C s
155 -3.902028 6 C s 70 -2.951086 3 C py
156 -2.920932 6 C px 68 2.353149 3 C s
128 2.304417 5 C py 15 2.280147 1 C px
Vector 252 Occ=0.000000D+00 E= 3.350384D+00
MO Center= -3.9D-01, 5.2D-01, -1.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.821068 1 C s 39 -5.955096 2 C s
72 4.754537 3 C s 68 -4.685036 3 C s
126 4.520712 5 C s 97 -3.524824 4 C s
330 -3.066699 14 H s 11 2.867423 1 C px
40 2.199332 2 C px 6 -2.170959 1 C s
Vector 253 Occ=0.000000D+00 E= 3.365014D+00
MO Center= 1.4D-01, 5.8D-01, -2.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.114039 2 C s 68 -7.809284 3 C s
155 6.873708 6 C s 10 -6.251608 1 C s
72 -4.889141 3 C s 126 -4.739547 5 C s
41 -3.526709 2 C py 97 3.520475 4 C s
12 3.145951 1 C py 99 2.788780 4 C py
Vector 254 Occ=0.000000D+00 E= 3.399662D+00
MO Center= -6.3D-01, 7.3D-01, -1.4D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.613060 3 C s 155 3.011206 6 C s
69 -2.592073 3 C px 156 2.592530 6 C px
160 2.554164 6 C px 330 2.363943 14 H s
14 -2.049175 1 C s 130 -1.982366 5 C s
41 1.781123 2 C py 331 1.782397 14 H s
Vector 255 Occ=0.000000D+00 E= 3.406110D+00
MO Center= -3.1D-03, 3.7D-01, -1.7D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -8.119481 2 C s 10 7.988894 1 C s
155 -7.777097 6 C s 68 6.595405 3 C s
12 -4.133441 1 C py 156 -4.029870 6 C px
126 4.000096 5 C s 221 -3.699802 8 C s
70 3.592075 3 C py 11 2.724754 1 C px
Vector 256 Occ=0.000000D+00 E= 3.437027D+00
MO Center= 5.6D-01, 4.6D-01, 3.7D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.154262 5 C s 97 -6.035515 4 C s
279 -5.969940 10 O s 155 -5.258015 6 C s
250 3.414993 9 O s 128 3.374658 5 C py
99 -3.258488 4 C py 68 3.231437 3 C s
221 -3.027120 8 C s 223 2.974729 8 C py
Vector 257 Occ=0.000000D+00 E= 3.439466D+00
MO Center= 1.6D-01, 5.0D-01, -2.5D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.063739 2 C s 10 -4.003624 1 C s
68 -3.057821 3 C s 155 2.232193 6 C s
250 -1.923460 9 O s 221 1.449680 8 C s
12 1.416384 1 C py 41 -1.383896 2 C py
70 -1.379364 3 C py 35 -1.336756 2 C s
Vector 258 Occ=0.000000D+00 E= 3.451979D+00
MO Center= 8.1D-02, 6.0D-01, -4.6D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 2.943183 10 O s 14 2.754428 1 C s
25 -2.009947 1 C dxy 99 1.922909 4 C py
70 1.857093 3 C py 69 1.795639 3 C px
97 1.690335 4 C s 130 -1.655652 5 C s
221 -1.606539 8 C s 54 -1.515483 2 C dxy
Vector 259 Occ=0.000000D+00 E= 3.474084D+00
MO Center= -1.3D-01, 9.7D-01, -5.9D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.172431 3 C s 155 -4.886080 6 C s
14 4.841245 1 C s 97 -4.769711 4 C s
126 4.770512 5 C s 12 -3.924409 1 C py
10 3.834090 1 C s 156 -3.205323 6 C px
132 -3.054147 5 C py 70 -2.945762 3 C py
Vector 260 Occ=0.000000D+00 E= 3.501799D+00
MO Center= -4.4D-01, 5.0D-01, 9.0D-04, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.386109 3 C s 130 -6.033665 5 C s
155 -5.964977 6 C s 10 5.540247 1 C s
68 4.063097 3 C s 126 3.871154 5 C s
225 -3.461367 8 C s 41 3.257742 2 C py
40 2.613094 2 C px 12 -2.562505 1 C py
Vector 261 Occ=0.000000D+00 E= 3.531277D+00
MO Center= 3.5D-02, 4.0D-01, -3.8D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.418320 5 C s 221 -6.029804 8 C s
155 -5.804587 6 C s 68 4.407666 3 C s
128 3.366998 5 C py 97 -3.292090 4 C s
156 -2.513810 6 C px 98 2.432255 4 C px
10 2.200178 1 C s 300 2.155954 11 H s
Vector 262 Occ=0.000000D+00 E= 3.544614D+00
MO Center= -8.1D-01, 8.5D-01, 1.8D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.024712 3 C s 221 1.849829 8 C s
279 -1.670064 10 O s 130 -1.550703 5 C s
10 1.487679 1 C s 225 -1.272779 8 C s
39 -1.180023 2 C s 69 -1.158564 3 C px
54 -1.142301 2 C dxy 40 1.059038 2 C px
Vector 263 Occ=0.000000D+00 E= 3.557828D+00
MO Center= -6.1D-01, 4.2D-01, 1.6D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.131263 2 C s 69 2.784821 3 C px
97 2.281148 4 C s 10 -2.198900 1 C s
221 -1.928573 8 C s 250 -1.807818 9 O s
279 1.674450 10 O s 222 1.434773 8 C px
68 -1.405751 3 C s 223 -1.407228 8 C py
Vector 264 Occ=0.000000D+00 E= 3.564992D+00
MO Center= -1.6D-02, 6.6D-01, 1.4D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.027350 3 C s 97 -3.164043 4 C s
10 3.060421 1 C s 68 2.584066 3 C s
130 -2.487320 5 C s 69 -2.461630 3 C px
279 -2.276908 10 O s 39 -2.191908 2 C s
250 1.975282 9 O s 40 1.798384 2 C px
Vector 265 Occ=0.000000D+00 E= 3.579347D+00
MO Center= -4.4D-01, 3.8D-01, 2.7D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.381467 4 C s 68 -4.397006 3 C s
39 3.077410 2 C s 69 2.776392 3 C px
99 2.699950 4 C py 330 2.611199 14 H s
126 -1.966253 5 C s 320 1.898918 13 H s
159 1.842346 6 C s 169 -1.795371 6 C dxx
Vector 266 Occ=0.000000D+00 E= 3.607226D+00
MO Center= -2.8D-01, 1.9D-01, 1.1D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.828525 2 C s 69 3.759449 3 C px
68 -3.489248 3 C s 97 3.040800 4 C s
10 -3.024659 1 C s 126 -2.421576 5 C s
221 -2.391532 8 C s 99 1.855733 4 C py
41 -1.845842 2 C py 330 1.702956 14 H s
Vector 267 Occ=0.000000D+00 E= 3.611734D+00
MO Center= 1.9D-01, 8.4D-01, -2.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.399648 2 C s 126 -8.791981 5 C s
10 -8.618912 1 C s 68 -8.638722 3 C s
97 7.441495 4 C s 155 7.278674 6 C s
69 7.194380 3 C px 41 -4.774559 2 C py
300 -4.594430 11 H s 221 -4.208266 8 C s
Vector 268 Occ=0.000000D+00 E= 3.652440D+00
MO Center= 9.9D-01, 6.6D-01, -2.6D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.924720 3 C s 225 -4.344346 8 C s
10 -3.597742 1 C s 69 3.567058 3 C px
155 3.420180 6 C s 159 3.425379 6 C s
222 3.077389 8 C px 130 -2.854836 5 C s
39 2.720186 2 C s 82 2.677664 3 C dxx
Vector 269 Occ=0.000000D+00 E= 3.683727D+00
MO Center= -3.8D-01, 5.6D-01, 5.0D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.334844 6 C s 221 -3.650530 8 C s
126 -3.429983 5 C s 69 2.684691 3 C px
10 -2.588554 1 C s 225 2.253129 8 C s
53 -2.051905 2 C dxx 12 1.920456 1 C py
111 -1.907906 4 C dxx 127 1.881308 5 C px
Vector 270 Occ=0.000000D+00 E= 3.695850D+00
MO Center= -1.2D-01, 3.9D-01, -2.8D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -3.709498 6 C s 39 -3.605207 2 C s
10 3.529258 1 C s 69 -2.847079 3 C px
126 2.698662 5 C s 84 2.101587 3 C dxz
320 -2.052366 13 H s 93 1.925851 4 C s
111 1.702846 4 C dxx 98 1.666074 4 C px
Vector 271 Occ=0.000000D+00 E= 3.728191D+00
MO Center= -9.7D-02, 7.7D-01, 3.5D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 3.329415 8 C s 69 2.619516 3 C px
159 -2.594904 6 C s 130 -1.963570 5 C s
43 1.908451 2 C s 15 -1.847379 1 C px
68 -1.752723 3 C s 99 1.559348 4 C py
44 -1.525788 2 C px 41 -1.431967 2 C py
Vector 272 Occ=0.000000D+00 E= 3.735065D+00
MO Center= -7.5D-01, 7.2D-01, -2.0D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -7.685318 3 C s 39 7.491562 2 C s
155 7.487817 6 C s 97 6.917057 4 C s
126 -6.707981 5 C s 10 -5.800825 1 C s
14 -4.705914 1 C s 41 -4.680614 2 C py
69 3.989381 3 C px 156 3.581609 6 C px
Vector 273 Occ=0.000000D+00 E= 3.754565D+00
MO Center= 3.0D-01, 5.7D-01, -6.0D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.797548 3 C py 279 3.298979 10 O s
250 -3.133560 9 O s 97 2.898224 4 C s
310 2.892386 12 H s 300 -2.775504 11 H s
14 2.736875 1 C s 39 -2.741254 2 C s
56 -2.586911 2 C dyy 35 -2.324559 2 C s
Vector 274 Occ=0.000000D+00 E= 3.780045D+00
MO Center= 5.9D-01, 4.8D-01, -2.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.825098 1 C s 72 -3.900980 3 C s
44 2.872819 2 C px 68 2.604547 3 C s
221 -2.486423 8 C s 56 -2.189011 2 C dyy
225 -2.199149 8 C s 159 1.969242 6 C s
127 -1.821962 5 C px 35 -1.751279 2 C s
Vector 275 Occ=0.000000D+00 E= 3.810746D+00
MO Center= 1.8D+00, 2.0D+00, 6.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.574130 6 C s 39 3.505877 2 C s
69 3.423750 3 C px 126 -3.014201 5 C s
10 -2.904852 1 C s 97 2.757270 4 C s
41 -2.578336 2 C py 68 -2.084767 3 C s
221 -1.927160 8 C s 98 -1.687793 4 C px
Vector 276 Occ=0.000000D+00 E= 3.877027D+00
MO Center= 4.5D-01, 6.2D-01, -9.7D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.740259 4 C s 126 -12.255892 5 C s
155 9.833555 6 C s 68 -9.316613 3 C s
10 -8.585349 1 C s 25 7.077790 1 C dxy
39 6.914576 2 C s 54 5.140048 2 C dxy
156 4.759018 6 C px 300 4.466902 11 H s
Vector 277 Occ=0.000000D+00 E= 3.931297D+00
MO Center= -1.2D+00, 1.2D+00, -3.1D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.788834 3 C s 126 8.644844 5 C s
97 -7.653160 4 C s 39 -7.204176 2 C s
155 -6.466374 6 C s 10 5.342063 1 C s
25 -5.056818 1 C dxy 54 -3.784853 2 C dxy
156 -2.811061 6 C px 41 2.728133 2 C py
Vector 278 Occ=0.000000D+00 E= 3.939458D+00
MO Center= -2.2D-01, 8.5D-01, -1.9D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -9.419563 3 C s 39 9.119777 2 C s
126 -8.172811 5 C s 155 6.371198 6 C s
97 5.927715 4 C s 10 -5.424621 1 C s
25 4.834913 1 C dxy 41 -3.671755 2 C py
112 -3.606922 4 C dxy 141 -3.192443 5 C dxy
Vector 279 Occ=0.000000D+00 E= 3.952109D+00
MO Center= -3.4D-01, 6.8D-01, 1.2D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.855976 4 C s 126 -6.799895 5 C s
68 -5.248492 3 C s 54 4.296259 2 C dxy
10 -4.258178 1 C s 155 4.277449 6 C s
83 -3.814214 3 C dxy 39 3.692457 2 C s
25 3.251506 1 C dxy 99 3.175602 4 C py
Vector 280 Occ=0.000000D+00 E= 3.979431D+00
MO Center= -1.3D+00, 5.0D-01, 1.9D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 1.281243 8 C s 83 -1.113163 3 C dxy
14 -1.028607 1 C s 225 0.955600 8 C s
68 -0.858417 3 C s 39 0.783735 2 C s
335 -0.759346 14 H pz 159 -0.747942 6 C s
171 0.750153 6 C dxz 338 0.708545 14 H pz
Vector 281 Occ=0.000000D+00 E= 3.986611D+00
MO Center= 4.5D-01, -4.5D-02, -4.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.429278 2 C s 10 -1.902915 1 C s
126 -1.829878 5 C s 130 -1.579638 5 C s
68 -1.523520 3 C s 97 1.410892 4 C s
83 -1.183084 3 C dxy 72 1.079267 3 C s
155 1.062755 6 C s 40 -0.970530 2 C px
Vector 282 Occ=0.000000D+00 E= 3.998198D+00
MO Center= -8.6D-01, 1.6D+00, -7.3D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.926331 3 C dxy 221 -0.921669 8 C s
56 0.746102 2 C dyy 305 0.697962 11 H pz
315 -0.700327 12 H pz 308 -0.680673 11 H pz
318 0.675512 12 H pz 57 -0.620635 2 C dyz
28 0.611552 1 C dyz 155 0.592150 6 C s
Vector 283 Occ=0.000000D+00 E= 4.038746D+00
MO Center= -1.8D-01, 6.8D-01, 7.3D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.457004 3 C s 39 -4.191550 2 C s
97 -3.565377 4 C s 72 -3.357603 3 C s
155 3.198453 6 C s 54 3.101811 2 C dxy
225 2.817884 8 C s 151 -2.315468 6 C s
112 -2.234095 4 C dxy 310 -2.172413 12 H s
Vector 284 Occ=0.000000D+00 E= 4.072768D+00
MO Center= 1.1D-02, 9.0D-01, 1.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.892182 4 C s 320 3.549391 13 H s
112 3.443901 4 C dxy 82 3.415956 3 C dxx
14 -3.367525 1 C s 68 -3.338340 3 C s
114 -3.125232 4 C dyy 93 -3.082777 4 C s
83 2.775381 3 C dxy 72 2.472817 3 C s
Vector 285 Occ=0.000000D+00 E= 4.083886D+00
MO Center= -6.5D-01, 1.0D+00, 3.9D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -11.663320 6 C s 10 11.399206 1 C s
97 -10.952296 4 C s 126 10.355388 5 C s
68 8.849443 3 C s 39 -5.339647 2 C s
300 4.993962 11 H s 6 -4.695927 1 C s
27 -3.974622 1 C dyy 156 -3.991325 6 C px
Vector 286 Occ=0.000000D+00 E= 4.098138D+00
MO Center= -5.5D-02, 3.7D-01, 2.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -6.482440 3 C s 39 6.370991 2 C s
155 5.707288 6 C s 169 -5.358592 6 C dxx
10 -4.962560 1 C s 330 4.915960 14 H s
151 -3.707710 6 C s 56 -3.564229 2 C dyy
310 3.119367 12 H s 300 -3.092411 11 H s
Vector 287 Occ=0.000000D+00 E= 4.115452D+00
MO Center= -3.6D-01, 9.4D-01, 1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.963820 2 C s 10 -7.085667 1 C s
310 4.489977 12 H s 35 -3.737386 2 C s
56 -3.457511 2 C dyy 330 -3.297006 14 H s
155 3.036636 6 C s 72 -2.939550 3 C s
41 -2.804755 2 C py 169 2.726652 6 C dxx
Vector 288 Occ=0.000000D+00 E= 4.149318D+00
MO Center= -5.3D-01, 7.7D-01, 8.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.981562 5 C s 155 -4.174242 6 C s
93 4.101935 4 C s 320 -3.829607 13 H s
35 3.621126 2 C s 111 3.559422 4 C dxx
82 -3.537242 3 C dxx 114 3.512099 4 C dyy
122 -3.419997 5 C s 56 3.373166 2 C dyy
Vector 289 Occ=0.000000D+00 E= 4.173546D+00
MO Center= 5.0D-01, 6.3D-01, 1.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.423757 1 C s 39 -5.383913 2 C s
72 4.290483 3 C s 70 3.818136 3 C py
82 3.731934 3 C dxx 98 3.589767 4 C px
126 3.599122 5 C s 155 -2.843524 6 C s
112 2.454519 4 C dxy 99 2.376431 4 C py
Vector 290 Occ=0.000000D+00 E= 4.193870D+00
MO Center= 3.2D-01, 1.0D+00, 2.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -3.592693 6 C dxx 72 3.499790 3 C s
330 3.469910 14 H s 155 -2.687696 6 C s
39 2.647240 2 C s 14 -2.496193 1 C s
141 2.336831 5 C dxy 143 2.104706 5 C dyy
112 1.865658 4 C dxy 99 -1.844990 4 C py
Vector 291 Occ=0.000000D+00 E= 4.220689D+00
MO Center= 1.3D+00, 1.5D+00, 3.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.445301 3 C s 130 -4.789509 5 C s
6 -2.689108 1 C s 126 2.649597 5 C s
310 -2.617114 12 H s 93 2.505723 4 C s
68 -2.491974 3 C s 320 -2.494981 13 H s
114 2.448653 4 C dyy 112 -2.237765 4 C dxy
Vector 292 Occ=0.000000D+00 E= 4.280290D+00
MO Center= -2.0D+00, 7.0D-01, 5.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 5.444711 6 C py 12 3.901813 1 C py
126 3.718134 5 C s 11 3.520985 1 C px
127 -3.393753 5 C px 128 3.230990 5 C py
10 -3.052716 1 C s 40 3.035977 2 C px
6 2.745330 1 C s 99 -2.738808 4 C py
Vector 293 Occ=0.000000D+00 E= 4.316713D+00
MO Center= -2.1D-01, 1.4D+00, 2.8D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.981043 1 C s 39 -4.980682 2 C s
25 -4.563332 1 C dxy 40 3.909763 2 C px
130 3.743341 5 C s 11 3.656609 1 C px
54 -3.314699 2 C dxy 225 3.130484 8 C s
70 -2.918721 3 C py 172 2.872492 6 C dyy
Vector 294 Occ=0.000000D+00 E= 4.356736D+00
MO Center= -1.6D-01, 1.3D+00, 6.6D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.643187 2 C s 25 5.179367 1 C dxy
310 -5.194518 12 H s 54 4.808893 2 C dxy
300 4.620690 11 H s 130 -4.528393 5 C s
68 -4.452391 3 C s 14 3.999740 1 C s
70 -3.956020 3 C py 56 3.773814 2 C dyy
Vector 295 Occ=0.000000D+00 E= 4.395419D+00
MO Center= -1.7D-01, -4.9D-02, -2.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 7.081039 3 C py 40 -5.657483 2 C px
127 5.304046 5 C px 98 5.275620 4 C px
157 -4.673071 6 C py 99 4.151787 4 C py
11 -3.848728 1 C px 68 -3.079546 3 C s
126 2.976896 5 C s 72 -2.829833 3 C s
Vector 296 Occ=0.000000D+00 E= 4.478096D+00
MO Center= -2.3D-01, 1.7D-01, -9.2D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.560187 1 C s 85 4.522648 3 C dyy
172 -4.317356 6 C dyy 112 -4.006914 4 C dxy
141 -3.916373 5 C dxy 53 -3.894069 2 C dxx
35 -3.853886 2 C s 64 3.824657 3 C s
24 3.622098 1 C dxx 151 -3.517374 6 C s
Vector 297 Occ=0.000000D+00 E= 4.536722D+00
MO Center= -6.1D-02, 4.5D-01, -8.3D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.165271 3 C s 39 -7.181284 2 C s
97 -7.073450 4 C s 112 6.266526 4 C dxy
330 -5.803531 14 H s 72 -4.898963 3 C s
169 4.795184 6 C dxx 85 -4.723635 3 C dyy
300 4.297140 11 H s 221 3.939483 8 C s
Vector 298 Occ=0.000000D+00 E= 4.601453D+00
MO Center= -1.8D+00, -1.9D+00, 4.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 11.742813 7 Cl s 196 -8.510129 7 Cl s
155 6.646046 6 C s 179 6.330976 7 Cl s
97 5.877219 4 C s 126 -5.853969 5 C s
68 -4.715927 3 C s 206 -4.501807 7 Cl dxx
209 -4.480955 7 Cl dyy 211 -4.420964 7 Cl dzz
Vector 299 Occ=0.000000D+00 E= 4.674760D+00
MO Center= -9.4D-01, 1.2D+00, 4.4D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.895492 2 C s 320 2.630451 13 H s
155 2.049016 6 C s 10 2.024894 1 C s
72 -2.010500 3 C s 300 -1.933646 11 H s
97 -1.894751 4 C s 112 1.835466 4 C dxy
126 -1.614330 5 C s 68 -1.600158 3 C s
Vector 300 Occ=0.000000D+00 E= 4.807449D+00
MO Center= -5.2D-01, 3.6D-01, -3.7D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 3.004130 7 Cl s 68 2.918523 3 C s
72 2.760199 3 C s 155 -2.714701 6 C s
310 -2.703244 12 H s 330 2.400589 14 H s
112 2.151875 4 C dxy 56 2.010949 2 C dyy
130 -1.981067 5 C s 169 -1.979778 6 C dxx
Vector 301 Occ=0.000000D+00 E= 4.927738D+00
MO Center= -4.8D-01, 6.1D-01, -1.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.424266 4 C dxy 225 -2.314359 8 C s
97 -2.262766 4 C s 320 2.139912 13 H s
25 -2.028914 1 C dxy 155 -1.947895 6 C s
180 1.886918 7 Cl s 73 1.869335 3 C px
10 1.671145 1 C s 141 1.662798 5 C dxy
Vector 302 Occ=0.000000D+00 E= 5.012836D+00
MO Center= 2.8D+00, 1.7D+00, 3.6D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.321272 3 C s 14 -5.334586 1 C s
44 -3.371237 2 C px 130 -2.876070 5 C s
102 -1.850541 4 C px 15 -1.815817 1 C px
103 -1.793441 4 C py 131 -1.713041 5 C px
278 -1.350770 10 O pz 159 -1.255676 6 C s
Vector 303 Occ=0.000000D+00 E= 5.059518D+00
MO Center= 1.6D+00, -2.1D-01, -3.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.374263 5 C s 72 -2.750652 3 C s
102 2.153602 4 C px 39 1.538014 2 C s
10 -1.471444 1 C s 249 -1.134153 9 O pz
155 1.070380 6 C s 123 -0.967532 5 C px
73 -0.962600 3 C px 151 -0.961415 6 C s
Vector 304 Occ=0.000000D+00 E= 5.080715D+00
MO Center= -9.6D-02, 1.9D-01, -1.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.760660 3 C s 130 -3.095722 5 C s
14 -2.299134 1 C s 225 -2.143107 8 C s
160 1.971035 6 C px 221 -1.957933 8 C s
151 -1.625835 6 C s 152 -1.482683 6 C px
131 -1.396239 5 C px 123 -1.264045 5 C px
Vector 305 Occ=0.000000D+00 E= 5.090334D+00
MO Center= 4.2D-01, 4.0D-01, -5.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.263710 3 C dxy 130 -2.174395 5 C s
132 -1.664797 5 C py 72 1.647632 3 C s
35 1.628774 2 C s 66 -1.599084 3 C py
95 -1.553952 4 C py 45 1.537486 2 C py
37 -1.449734 2 C py 70 -1.308080 3 C py
Vector 306 Occ=0.000000D+00 E= 5.167911D+00
MO Center= -1.2D+00, 1.6D+00, 3.3D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 4.572273 1 C dxy 169 3.863250 6 C dxx
54 3.836555 2 C dxy 300 3.622924 11 H s
27 -3.377060 1 C dyy 330 -2.979942 14 H s
6 -2.932601 1 C s 97 2.922150 4 C s
56 2.898272 2 C dyy 310 -2.833437 12 H s
Vector 307 Occ=0.000000D+00 E= 5.266023D+00
MO Center= 2.9D-01, 2.4D-01, -1.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.628282 5 C s 170 -2.217362 6 C dxy
153 -2.195126 6 C py 123 2.182930 5 C px
94 2.032592 4 C px 66 1.928390 3 C py
72 -1.918773 3 C s 36 -1.770860 2 C px
7 -1.694664 1 C px 54 1.640956 2 C dxy
Vector 308 Occ=0.000000D+00 E= 5.302134D+00
MO Center= 1.6D+00, 1.8D-01, -3.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 4.135341 3 C dxy 56 2.214499 2 C dyy
130 2.079364 5 C s 66 -1.993614 3 C py
72 -1.842566 3 C s 36 1.799506 2 C px
222 1.786856 8 C px 236 1.743824 8 C dxy
69 1.709966 3 C px 68 1.572636 3 C s
Vector 309 Occ=0.000000D+00 E= 5.608709D+00
MO Center= 2.6D+00, 1.5D+00, 3.2D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.781367 3 C s 276 1.787813 10 O px
221 -1.744046 8 C s 130 -1.657243 5 C s
250 -1.526738 9 O s 238 1.396331 8 C dyy
85 -1.283131 3 C dyy 68 1.223158 3 C s
222 1.226336 8 C px 272 -1.160871 10 O px
Vector 310 Occ=0.000000D+00 E= 6.020938D+00
MO Center= 2.6D+00, 1.2D+00, 1.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.730258 3 C s 14 -1.904764 1 C s
218 1.647195 8 C px 112 1.546275 4 C dxy
221 -1.460667 8 C s 277 1.389966 10 O py
82 1.351859 3 C dxx 85 -1.320554 3 C dyy
39 -1.298441 2 C s 54 -1.295157 2 C dxy
Vector 311 Occ=0.000000D+00 E= 6.372081D+00
MO Center= 2.7D+00, 4.1D-01, -2.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
236 2.485775 8 C dxy 219 2.360835 8 C py
97 2.334389 4 C s 217 -1.682756 8 C s
248 1.663024 9 O py 250 1.381604 9 O s
70 1.286044 3 C py 220 1.195924 8 C pz
237 1.163244 8 C dxz 93 -1.094678 4 C s
Vector 312 Occ=0.000000D+00 E= 6.786000D+00
MO Center= 2.9D+00, 1.2D-01, -3.6D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.371142 3 C py 260 -1.345360 9 O dxz
39 -1.134673 2 C s 262 -0.762770 9 O dyz
98 0.752962 4 C px 266 0.693928 9 O dxz
130 0.661281 5 C s 14 -0.646133 1 C s
225 0.576286 8 C s 99 0.525646 4 C py
Vector 313 Occ=0.000000D+00 E= 6.859817D+00
MO Center= 2.8D+00, 1.4D+00, 2.3D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
289 1.516071 10 O dxz 70 -1.263502 3 C py
97 -1.005576 4 C s 40 0.940643 2 C px
39 0.900352 2 C s 130 -0.882985 5 C s
295 -0.878390 10 O dxz 288 -0.870657 10 O dxy
294 0.574754 10 O dxy 45 0.535349 2 C py
Vector 314 Occ=0.000000D+00 E= 6.879504D+00
MO Center= 2.9D+00, -1.9D-01, -5.1D-01, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.014642 3 C s 236 -1.167911 8 C dxy
259 -1.150348 9 O dxy 14 -1.141595 1 C s
127 -0.993954 5 C px 223 -0.960430 8 C py
126 -0.924168 5 C s 279 0.908182 10 O s
250 -0.877912 9 O s 98 -0.863440 4 C px
Vector 315 Occ=0.000000D+00 E= 6.972583D+00
MO Center= 2.8D+00, 1.3D+00, 1.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.986015 10 O dyz 97 -0.890571 4 C s
72 -0.877281 3 C s 70 -0.814730 3 C py
290 -0.755993 10 O dyy 225 0.714429 8 C s
297 -0.694305 10 O dyz 292 0.689905 10 O dzz
159 -0.633474 6 C s 54 -0.617749 2 C dxy
Vector 316 Occ=0.000000D+00 E= 7.086380D+00
MO Center= 2.9D+00, 5.8D-02, -3.9D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 0.964227 9 O dxz 262 -0.877468 9 O dyz
85 0.805640 3 C dyy 72 -0.797663 3 C s
266 -0.756935 9 O dxz 69 -0.735229 3 C px
268 0.708297 9 O dyz 289 -0.664773 10 O dxz
112 -0.645640 4 C dxy 261 0.610408 9 O dyy
Vector 317 Occ=0.000000D+00 E= 7.174363D+00
MO Center= 2.8D+00, 1.1D+00, 8.3D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 2.936734 10 O s 236 2.118036 8 C dxy
223 -1.669909 8 C py 83 1.658159 3 C dxy
280 -1.364369 10 O px 217 -1.058422 8 C s
254 -0.980509 9 O s 340 -0.983538 15 H s
250 -0.888889 9 O s 298 -0.889567 10 O dzz
Vector 318 Occ=0.000000D+00 E= 7.229058D+00
MO Center= 2.8D+00, 5.9D-01, -1.4D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.409109 9 O s 279 -2.799775 10 O s
223 1.894817 8 C py 236 1.723341 8 C dxy
83 1.360055 3 C dxy 252 1.286177 9 O py
221 1.106196 8 C s 291 1.051048 10 O dyz
283 -0.994941 10 O s 224 0.979868 8 C pz
Vector 319 Occ=0.000000D+00 E= 7.306815D+00
MO Center= 2.9D+00, 5.6D-01, -1.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 3.619577 10 O s 250 2.571490 9 O s
72 -2.492048 3 C s 238 -2.108410 8 C dyy
340 -1.905348 15 H s 280 -1.791067 10 O px
14 1.714495 1 C s 69 1.610504 3 C px
283 -1.455902 10 O s 239 -1.427519 8 C dyz
Vector 320 Occ=0.000000D+00 E= 7.394442D+00
MO Center= 2.9D+00, 1.0D+00, 5.2D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.626788 9 O s 68 -2.948031 3 C s
235 -2.777490 8 C dxx 225 2.718918 8 C s
279 2.713163 10 O s 39 2.593253 2 C s
217 -2.396934 8 C s 238 -1.913353 8 C dyy
159 -1.903759 6 C s 97 1.836360 4 C s
Vector 321 Occ=0.000000D+00 E= 7.486039D+00
MO Center= 2.9D+00, 1.4D+00, 2.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 1.822494 15 H s 279 -1.618116 10 O s
294 1.610802 10 O dxy 225 1.579120 8 C s
288 -1.478158 10 O dxy 222 -1.424534 8 C px
130 1.408431 5 C s 159 -1.407096 6 C s
72 -1.357675 3 C s 69 -1.252880 3 C px
Vector 322 Occ=0.000000D+00 E= 8.530744D+00
MO Center= -8.2D-01, 3.2D-01, 5.3D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.359340 5 C s 151 3.156251 6 C s
93 3.002437 4 C s 35 2.838673 2 C s
6 2.753565 1 C s 155 2.573523 6 C s
97 2.382283 4 C s 64 2.359004 3 C s
126 2.271350 5 C s 196 -2.192155 7 Cl s
Vector 323 Occ=0.000000D+00 E= 8.662649D+00
MO Center= -6.6D-01, 5.7D-01, 3.1D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -4.053351 5 C s 35 3.986877 2 C s
126 -3.257607 5 C s 6 3.129988 1 C s
39 2.911670 2 C s 10 2.496182 1 C s
93 -2.327562 4 C s 97 -1.972529 4 C s
52 -1.810389 2 C dzz 139 1.818552 5 C dzz
Vector 324 Occ=0.000000D+00 E= 8.680165D+00
MO Center= -4.7D-01, 4.5D-01, -3.9D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.264323 3 C s 151 -3.531697 6 C s
68 3.404848 3 C s 93 3.133297 4 C s
155 -3.130845 6 C s 6 -2.687401 1 C s
72 -2.114114 3 C s 81 -1.949577 3 C dzz
76 -1.925123 3 C dxx 10 -1.906764 1 C s
Vector 325 Occ=0.000000D+00 E= 8.838010D+00
MO Center= 2.2D+00, 5.6D-01, -1.2D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 8.055354 8 C s 217 5.691246 8 C s
72 -5.427594 3 C s 232 -3.077002 8 C dyy
234 -3.055065 8 C dzz 229 -3.037927 8 C dxx
238 -3.004185 8 C dyy 130 2.971780 5 C s
240 -2.775267 8 C dzz 235 -2.750468 8 C dxx
Vector 326 Occ=0.000000D+00 E= 8.908567D+00
MO Center= -7.0D-01, 4.2D-01, 5.8D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.165545 5 C s 72 -6.383275 3 C s
39 -5.660313 2 C s 126 -5.186343 5 C s
225 4.899713 8 C s 155 4.132004 6 C s
122 -3.250936 5 C s 68 3.167214 3 C s
35 -3.038379 2 C s 159 -3.044674 6 C s
Vector 327 Occ=0.000000D+00 E= 8.919292D+00
MO Center= -7.3D-01, 5.4D-01, -1.1D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -7.349355 3 C s 14 6.701477 1 C s
10 -5.673513 1 C s 97 -5.147765 4 C s
155 4.935704 6 C s 68 4.271894 3 C s
6 -3.053149 1 C s 93 -2.846060 4 C s
151 2.622159 6 C s 64 2.432674 3 C s
Vector 328 Occ=0.000000D+00 E= 9.025702D+00
MO Center= -4.1D-01, 5.7D-01, -5.8D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.229112 3 C s 39 -6.738739 2 C s
97 -6.507385 4 C s 10 6.353657 1 C s
126 5.928516 5 C s 155 -5.637948 6 C s
35 -2.510212 2 C s 64 2.386046 3 C s
6 2.351611 1 C s 93 -2.340036 4 C s
Vector 329 Occ=0.000000D+00 E= 1.434540D+01
MO Center= -2.0D+00, -2.3D+00, 5.6D-02, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 5.540445 7 Cl s 179 4.866592 7 Cl s
196 -3.806858 7 Cl s 177 -3.143000 7 Cl s
200 -2.657979 7 Cl dxx 203 -2.659233 7 Cl dyy
205 -2.660002 7 Cl dzz 206 -2.169900 7 Cl dxx
209 -2.155668 7 Cl dyy 211 -2.161336 7 Cl dzz
Vector 330 Occ=0.000000D+00 E= 1.762402D+01
MO Center= 2.9D+00, 1.1D+00, 9.3D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.497429 10 O s 279 4.623689 10 O s
246 4.406232 9 O s 72 -3.904507 3 C s
250 3.367319 9 O s 225 2.975722 8 C s
287 -2.739068 10 O dxx 290 -2.730404 10 O dyy
292 -2.742970 10 O dzz 130 2.325808 5 C s
Vector 331 Occ=0.000000D+00 E= 1.785631D+01
MO Center= 2.9D+00, 3.4D-01, -2.6D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.253818 9 O s 250 6.177081 9 O s
275 -4.229839 10 O s 279 -4.235011 10 O s
258 -2.750170 9 O dxx 261 -2.747514 9 O dyy
263 -2.750298 9 O dzz 269 -2.340858 9 O dzz
264 -2.328682 9 O dxx 267 -2.297119 9 O dyy
Vector 332 Occ=0.000000D+00 E= 2.586302D+01
MO Center= -2.0D+00, -2.3D+00, 5.6D-02, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 3.444363 7 Cl pz 183 3.412925 7 Cl pz
189 -2.434877 7 Cl pz 192 1.291362 7 Cl pz
195 -0.615000 7 Cl pz 199 0.289430 7 Cl pz
144 0.176047 5 C dyz 72 -0.156592 3 C s
104 -0.153163 4 C pz 162 -0.145152 6 C pz
Vector 333 Occ=0.000000D+00 E= 2.622160D+01
MO Center= -2.0D+00, -2.3D+00, 5.6D-02, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.131254 7 Cl px 181 3.113064 7 Cl px
187 -2.278345 7 Cl px 14 1.954208 1 C s
127 -1.889050 5 C px 97 1.810827 4 C s
185 -1.513389 7 Cl py 182 -1.504615 7 Cl py
155 -1.455950 6 C s 98 -1.364244 4 C px
Vector 334 Occ=0.000000D+00 E= 2.767797D+01
MO Center= -2.0D+00, -2.3D+00, 5.5D-02, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.905540 4 C s 155 4.727847 6 C s
126 -4.106207 5 C s 68 -3.812699 3 C s
10 -3.678001 1 C s 182 -3.263444 7 Cl py
185 -3.239010 7 Cl py 128 -2.804813 5 C py
188 2.659387 7 Cl py 39 2.549637 2 C s
Vector 335 Occ=0.000000D+00 E= 3.452122D+01
MO Center= -7.4D-01, 5.1D-01, 1.9D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.976093 1 C s 6 2.747220 1 C s
97 2.749241 4 C s 126 2.749471 5 C s
151 2.715445 6 C s 196 -2.727044 7 Cl s
35 2.699855 2 C s 93 2.660935 4 C s
122 2.393683 5 C s 155 2.346817 6 C s
Vector 336 Occ=0.000000D+00 E= 3.564437D+01
MO Center= -1.1D-02, 3.4D-01, -2.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 6.966030 8 C s 155 -5.871078 6 C s
151 -3.985660 6 C s 97 3.617569 4 C s
217 3.364369 8 C s 147 3.089677 6 C s
213 -2.954607 8 C s 68 -2.671187 3 C s
169 2.424276 6 C dxx 240 -2.145665 8 C dzz
Vector 337 Occ=0.000000D+00 E= 3.582790D+01
MO Center= 5.8D-02, 6.8D-01, -1.5D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.457865 2 C s 35 4.159999 2 C s
93 -3.902691 4 C s 130 -3.722063 5 C s
97 -3.564339 4 C s 14 3.271687 1 C s
31 -3.262245 2 C s 89 2.824632 4 C s
221 2.607740 8 C s 53 -2.431600 2 C dxx
Vector 338 Occ=0.000000D+00 E= 3.591223D+01
MO Center= -9.1D-01, 9.8D-01, 5.0D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.731863 1 C s 14 -7.768126 1 C s
72 6.949595 3 C s 6 4.225452 1 C s
68 -3.697840 3 C s 97 3.628437 4 C s
2 -3.553744 1 C s 126 -3.288749 5 C s
155 -2.955587 6 C s 27 -2.811802 1 C dyy
Vector 339 Occ=0.000000D+00 E= 3.605624D+01
MO Center= 4.5D-01, 6.7D-01, -3.7D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.105739 3 C s 221 -5.659957 8 C s
130 -5.518800 5 C s 155 -4.455459 6 C s
225 -4.282710 8 C s 217 -3.550920 8 C s
39 3.173703 2 C s 159 3.144953 6 C s
35 3.002465 2 C s 213 2.923791 8 C s
Vector 340 Occ=0.000000D+00 E= 3.613289D+01
MO Center= -1.7D-01, -4.5D-02, -5.4D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.360788 3 C s 68 -6.154860 3 C s
130 -5.854734 5 C s 126 5.707001 5 C s
64 -4.638150 3 C s 225 -4.621064 8 C s
122 4.131770 5 C s 60 3.399077 3 C s
118 -3.086419 5 C s 143 -2.716271 5 C dyy
Vector 341 Occ=0.000000D+00 E= 3.647788D+01
MO Center= -3.7D-01, 3.0D-01, -7.6D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -5.542171 4 C s 68 5.119992 3 C s
126 5.047112 5 C s 39 -3.859505 2 C s
155 -3.830330 6 C s 10 3.559315 1 C s
221 -3.440229 8 C s 93 -3.102514 4 C s
35 -3.035099 2 C s 151 -3.001533 6 C s
Vector 342 Occ=0.000000D+00 E= 6.693186D+01
MO Center= 2.9D+00, 8.3D-01, -2.7D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.212573 3 C s 250 -4.079406 9 O s
275 -4.074210 10 O s 279 -3.935579 10 O s
246 -3.551646 9 O s 225 -3.389217 8 C s
271 3.232187 10 O s 242 2.872866 9 O s
130 -2.510149 5 C s 283 2.122086 10 O s
Vector 343 Occ=0.000000D+00 E= 6.761184D+01
MO Center= 2.9D+00, 6.0D-01, -1.4D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 5.815548 9 O s 279 -4.940706 10 O s
246 3.856263 9 O s 275 -3.467657 10 O s
242 -3.272876 9 O s 271 2.914861 10 O s
283 2.167610 10 O s 241 2.033401 9 O s
269 -1.970794 9 O dzz 264 -1.960924 9 O dxx
Vector 344 Occ=0.000000D+00 E= 2.211154D+02
MO Center= -2.0D+00, -2.3D+00, 5.6D-02, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 1.979251 7 Cl s 177 -1.767265 7 Cl s
175 -1.555325 7 Cl s 180 1.240456 7 Cl s
179 1.087277 7 Cl s 196 -0.873066 7 Cl s
178 0.772368 7 Cl s 200 -0.627902 7 Cl dxx
203 -0.628083 7 Cl dyy 205 -0.628313 7 Cl dzz
center of mass
--------------
x = -0.00824970 y = -0.13644741 z = -0.01151077
moments of inertia (a.u.)
------------------
1286.059319848809 -796.115614071635 52.183340677320
-796.115614071635 2120.463856850592 -35.765774886453
52.183340677320 -35.765774886453 3346.607890761717
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 -1.383793 -0.450452 -0.450452 -0.482889
1 0 1 0 1.275421 1.953671 1.953671 -2.631922
1 0 0 1 0.478476 0.357632 0.357632 -0.236789
2 2 0 0 -56.284855 -564.609460 -564.609460 1072.934065
2 1 1 0 -0.755939 -194.467281 -194.467281 388.178624
2 1 0 1 2.394598 12.815328 12.815328 -23.236058
2 0 2 0 -42.817602 -350.481815 -350.481815 658.146028
2 0 1 1 0.773852 -10.408795 -10.408795 21.591443
2 0 0 2 -49.092025 -32.621541 -32.621541 16.151058
Line search:
step= 1.00 grad=-6.4D-05 hess= 1.8D-05 energy= -880.581484 mode=downhill
new step= 1.82 predicted energy= -880.581495
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 C 6.0000 -1.43709621 1.62080211 0.01789551
2 C 6.0000 -0.05083262 1.72672053 -0.00263550
3 C 6.0000 0.73772706 0.57388220 -0.02618617
4 C 6.0000 0.12841851 -0.68178257 -0.02910073
5 C 6.0000 -1.25352014 -0.76888849 0.01687654
6 C 6.0000 -2.04758824 0.37321902 0.03548607
7 Cl 17.0000 -2.01565257 -2.34477492 0.04770248
8 C 6.0000 2.23697026 0.60676659 -0.09390769
9 O 8.0000 2.89692701 -0.29022174 -0.53999116
10 O 8.0000 2.84798945 1.72204936 0.38557513
11 H 1.0000 -2.04811291 2.51328723 0.01386071
12 H 1.0000 0.39746827 2.71151266 -0.03648906
13 H 1.0000 0.74271656 -1.56873513 -0.07329101
14 H 1.0000 -3.12396350 0.28375758 0.06024147
15 H 1.0000 2.20464032 2.31752057 0.78810155
Atomic Mass
-----------
C 12.000000
Cl 34.968850
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 549.6218571131
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.4715652201 -2.7304527232 -0.3049909943
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
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 : 15
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 348
number of shells: 144
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
Cl 1.00 88 18.0 590
O 0.60 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 754
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 : 8.89425E-07
Largest S eigenvalue : 7.84815E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
8.89D-07 1.84D-06 4.79D-06 7.85D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 2734.4
Time prior to 1st pass: 2734.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250070
Stack Space remaining (MW): 62.26 62256996
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -880.5812920495 -1.43D+03 2.46D-04 1.07D-03 2759.9
d= 0,ls=0.0,diis 2 -880.5814912241 -1.99D-04 3.79D-05 2.93D-05 2784.0
d= 0,ls=0.0,diis 3 -880.5814911119 1.12D-07 2.49D-05 4.79D-05 2808.1
d= 0,ls=0.0,diis 4 -880.5814950204 -3.91D-06 5.77D-06 2.88D-06 2832.1
d= 0,ls=0.0,diis 5 -880.5814952207 -2.00D-07 2.32D-06 7.16D-07 2856.1
Total DFT energy = -880.581495220670
One electron energy = -2296.458976895273
Coulomb energy = 951.578260816151
Exchange-Corr. energy = -85.322636254649
Nuclear repulsion energy = 549.621857113102
Numeric. integr. density = 80.000010156840
Total iterative time = 121.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.015711D+02
MO Center= -2.0D+00, -2.3D+00, 4.8D-02, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.653933 7 Cl s 175 0.411634 7 Cl s
Vector 2 Occ=2.000000D+00 E=-1.919204D+01
MO Center= 2.8D+00, 1.7D+00, 3.9D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.552680 10 O s 271 0.463347 10 O s
279 0.034523 10 O s
Vector 3 Occ=2.000000D+00 E=-1.912927D+01
MO Center= 2.9D+00, -2.9D-01, -5.4D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.552660 9 O s 242 0.463369 9 O s
250 0.039125 9 O s
Vector 4 Occ=2.000000D+00 E=-1.032626D+01
MO Center= 2.2D+00, 6.1D-01, -9.4D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.565295 8 C s 213 0.453036 8 C s
221 0.065562 8 C s 72 -0.040800 3 C s
217 0.031791 8 C s
Vector 5 Occ=2.000000D+00 E=-1.026627D+01
MO Center= -1.3D+00, -7.7D-01, 1.7D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565248 5 C s 118 0.452802 5 C s
126 0.050252 5 C s 130 -0.042823 5 C s
122 0.036193 5 C s 72 0.030497 3 C s
Vector 6 Occ=2.000000D+00 E=-1.022836D+01
MO Center= 7.4D-01, 5.7D-01, -2.6D-02, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564685 3 C s 60 0.452202 3 C s
72 -0.055241 3 C s 68 0.051978 3 C s
64 0.035990 3 C s 225 0.026508 8 C s
14 0.025848 1 C s
Vector 7 Occ=2.000000D+00 E=-1.022071D+01
MO Center= -5.9D-02, 1.7D+00, -2.5D-03, r^2= 4.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.562820 2 C s 31 0.450829 2 C s
1 0.046966 1 C s 39 0.044399 2 C s
35 0.040058 2 C s 2 0.037710 1 C s
130 -0.032087 5 C s
Vector 8 Occ=2.000000D+00 E=-1.021818D+01
MO Center= -2.0D+00, 4.7D-01, 3.4D-02, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.543469 6 C s 147 0.435423 6 C s
1 0.154000 1 C s 2 0.123469 1 C s
155 0.052591 6 C s 72 -0.035750 3 C s
151 0.034977 6 C s
Vector 9 Occ=2.000000D+00 E=-1.021706D+01
MO Center= -1.5D+00, 1.5D+00, 1.9D-02, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.541727 1 C s 2 0.434014 1 C s
146 -0.154976 6 C s 147 -0.124090 6 C s
10 0.051557 1 C s 30 -0.044194 2 C s
14 -0.037123 1 C s 72 0.036916 3 C s
31 -0.035343 2 C s 6 0.034505 1 C s
Vector 10 Occ=2.000000D+00 E=-1.021551D+01
MO Center= 1.3D-01, -6.8D-01, -2.9D-02, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564997 4 C s 89 0.452587 4 C s
97 0.044008 4 C s 93 0.038857 4 C s
14 -0.032778 1 C s
Vector 11 Occ=2.000000D+00 E=-9.485502D+00
MO Center= -2.0D+00, -2.3D+00, 4.8D-02, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.612123 7 Cl s 177 0.500739 7 Cl s
176 -0.327277 7 Cl s 175 -0.121772 7 Cl s
Vector 12 Occ=2.000000D+00 E=-7.249970D+00
MO Center= -2.0D+00, -2.3D+00, 4.8D-02, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 1.109734 7 Cl py 181 0.538024 7 Cl px
185 0.300106 7 Cl py 184 0.145498 7 Cl px
188 0.047532 7 Cl py
Vector 13 Occ=2.000000D+00 E=-7.240328D+00
MO Center= -2.0D+00, -2.3D+00, 4.8D-02, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.233343 7 Cl pz 186 0.333396 7 Cl pz
189 0.052132 7 Cl pz 181 0.038119 7 Cl px
Vector 14 Occ=2.000000D+00 E=-7.239899D+00
MO Center= -2.0D+00, -2.3D+00, 4.8D-02, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 1.109762 7 Cl px 182 -0.538682 7 Cl py
184 0.299995 7 Cl px 185 -0.145618 7 Cl py
187 0.046817 7 Cl px 183 -0.031270 7 Cl pz
Vector 15 Occ=2.000000D+00 E=-1.122000D+00
MO Center= 2.6D+00, 1.1D+00, 1.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 0.414522 10 O s 279 0.257996 10 O s
246 0.253351 9 O s 217 0.219763 8 C s
250 0.141259 9 O s 271 -0.139179 10 O s
213 -0.096568 8 C s 221 0.094270 8 C s
270 -0.090292 10 O s 242 -0.086046 9 O s
Vector 16 Occ=2.000000D+00 E=-1.041816D+00
MO Center= 2.7D+00, 5.5D-01, -1.4D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 0.410543 9 O s 275 -0.320051 10 O s
250 0.284077 9 O s 279 -0.200369 10 O s
242 -0.140922 9 O s 219 -0.117435 8 C py
271 0.107106 10 O s 217 0.102362 8 C s
215 -0.098563 8 C py 241 -0.091514 9 O s
Vector 17 Occ=2.000000D+00 E=-9.204330D-01
MO Center= -1.1D+00, -4.7D-01, 1.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.327701 7 Cl s 122 0.268207 5 C s
93 0.194998 4 C s 151 0.190047 6 C s
178 -0.186100 7 Cl s 35 0.145124 2 C s
64 0.139179 3 C s 6 0.135340 1 C s
180 0.125346 7 Cl s 126 0.104694 5 C s
Vector 18 Occ=2.000000D+00 E=-8.675135D-01
MO Center= -1.0D+00, -5.2D-01, 1.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.475312 7 Cl s 178 -0.268081 7 Cl s
35 -0.207185 2 C s 64 -0.205483 3 C s
180 0.196792 7 Cl s 6 -0.168474 1 C s
177 -0.148526 7 Cl s 196 0.138513 7 Cl s
43 -0.081813 2 C s 122 0.079934 5 C s
Vector 19 Occ=2.000000D+00 E=-7.991518D-01
MO Center= -5.6D-01, 5.3D-01, -1.4D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.264175 6 C s 64 -0.257324 3 C s
6 0.253539 1 C s 93 -0.210631 4 C s
155 0.102960 6 C s 147 -0.098867 6 C s
60 0.095725 3 C s 2 -0.092687 1 C s
68 -0.089983 3 C s 217 -0.089960 8 C s
Vector 20 Occ=2.000000D+00 E=-7.680115D-01
MO Center= -7.6D-01, 1.2D-02, 8.6D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.340464 7 Cl s 35 0.272197 2 C s
122 -0.230854 5 C s 93 -0.210703 4 C s
178 -0.189441 7 Cl s 180 0.155000 7 Cl s
151 -0.123709 6 C s 6 0.115072 1 C s
196 0.109583 7 Cl s 97 -0.104634 4 C s
Vector 21 Occ=2.000000D+00 E=-6.790711D-01
MO Center= 3.0D-01, 5.8D-01, 3.7D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.249113 8 C s 151 0.227045 6 C s
93 -0.170483 4 C s 64 0.155330 3 C s
246 -0.126494 9 O s 35 -0.121391 2 C s
250 -0.119470 9 O s 123 -0.109671 5 C px
65 0.106123 3 C px 277 -0.099363 10 O py
Vector 22 Occ=2.000000D+00 E=-6.408893D-01
MO Center= -6.1D-01, 6.1D-01, 1.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.244357 1 C s 122 -0.199818 5 C s
35 -0.185619 2 C s 93 0.170628 4 C s
153 0.141130 6 C py 179 0.132155 7 Cl s
66 -0.122724 3 C py 300 0.105655 11 H s
149 0.100143 6 C py 10 0.096935 1 C s
Vector 23 Occ=2.000000D+00 E=-6.318356D-01
MO Center= 1.9D+00, 1.2D+00, 2.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.250362 10 O py 273 0.170886 10 O py
281 0.162118 10 O py 72 -0.151106 3 C s
340 0.151625 15 H s 217 -0.144990 8 C s
278 0.135922 10 O pz 339 0.127317 15 H s
122 -0.125498 5 C s 218 -0.115008 8 C px
Vector 24 Occ=2.000000D+00 E=-5.754723D-01
MO Center= 1.9D-02, 5.2D-01, 9.6D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.160451 3 C px 179 -0.152278 7 Cl s
37 0.145896 2 C py 122 0.136015 5 C s
217 0.132100 8 C s 95 -0.123660 4 C py
310 0.121632 12 H s 64 -0.113501 3 C s
61 0.110673 3 C px 180 -0.110589 7 Cl s
Vector 25 Occ=2.000000D+00 E=-5.269160D-01
MO Center= -5.0D-01, 4.7D-01, 9.9D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.177485 6 C px 330 -0.150167 14 H s
217 0.135610 8 C s 148 0.126482 6 C px
6 0.125273 1 C s 122 0.124453 5 C s
329 -0.123247 14 H s 93 -0.114357 4 C s
151 -0.109435 6 C s 35 -0.101494 2 C s
Vector 26 Occ=2.000000D+00 E=-5.114559D-01
MO Center= -3.3D-01, 4.6D-01, -9.1D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.170483 6 C py 66 0.167111 3 C py
123 0.161821 5 C px 36 0.150929 2 C px
7 -0.144306 1 C px 94 -0.140976 4 C px
62 0.117865 3 C py 149 0.118124 6 C py
119 0.114207 5 C px 32 0.106314 2 C px
Vector 27 Occ=2.000000D+00 E=-4.790144D-01
MO Center= -8.8D-01, 2.1D-01, 1.2D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.208698 7 Cl py 64 0.151795 3 C s
8 0.148319 1 C py 182 -0.146039 7 Cl py
151 -0.121966 6 C s 180 -0.119754 7 Cl s
124 -0.118502 5 C py 300 0.113947 11 H s
188 0.109495 7 Cl py 299 0.109227 11 H s
Vector 28 Occ=2.000000D+00 E=-4.720583D-01
MO Center= 2.3D+00, 5.4D-01, -9.9D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.219855 1 C s 220 -0.220419 8 C pz
248 0.170312 9 O py 216 -0.149598 8 C pz
278 -0.146371 10 O pz 250 -0.145514 9 O s
246 -0.131554 9 O s 277 0.128872 10 O py
72 -0.127379 3 C s 252 0.125462 9 O py
Vector 29 Occ=2.000000D+00 E=-4.621974D-01
MO Center= -5.6D-01, 7.8D-02, -1.0D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.178130 7 Cl py 124 -0.144293 5 C py
95 -0.141889 4 C py 37 -0.128407 2 C py
320 0.128010 13 H s 8 -0.125529 1 C py
300 -0.125147 11 H s 182 -0.121580 7 Cl py
190 0.117658 7 Cl px 180 -0.112406 7 Cl s
Vector 30 Occ=2.000000D+00 E=-4.606655D-01
MO Center= 2.1D+00, 1.6D-01, -2.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 0.218737 9 O s 14 0.200221 1 C s
249 -0.187730 9 O pz 219 0.182348 8 C py
246 0.174839 9 O s 248 -0.148985 9 O py
278 -0.147071 10 O pz 253 -0.139016 9 O pz
245 -0.131207 9 O pz 225 -0.127406 8 C s
Vector 31 Occ=2.000000D+00 E=-4.225289D-01
MO Center= 3.3D-03, 4.0D-01, 7.2D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.163724 5 C s 276 0.161448 10 O px
192 -0.153404 7 Cl pz 125 -0.147087 5 C pz
225 0.140275 8 C s 280 0.128146 10 O px
14 -0.120646 1 C s 154 -0.112962 6 C pz
272 0.112079 10 O px 159 -0.106510 6 C s
Vector 32 Occ=2.000000D+00 E=-4.208169D-01
MO Center= -1.9D-01, 5.6D-01, 9.4D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 -0.192259 10 O px 72 0.185883 3 C s
280 -0.148889 10 O px 130 -0.143294 5 C s
192 -0.140254 7 Cl pz 152 -0.137031 6 C px
125 -0.134730 5 C pz 272 -0.133305 10 O px
279 -0.130832 10 O s 36 -0.103893 2 C px
Vector 33 Occ=2.000000D+00 E=-3.976099D-01
MO Center= 6.6D-01, 4.4D-01, 4.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 0.196987 10 O px 218 -0.158593 8 C px
280 0.155646 10 O px 130 0.146819 5 C s
279 0.147492 10 O s 248 -0.142053 9 O py
191 -0.138918 7 Cl py 225 0.138737 8 C s
272 0.137565 10 O px 94 -0.136570 4 C px
Vector 34 Occ=2.000000D+00 E=-3.932688D-01
MO Center= -5.8D-01, 2.7D-01, -4.2D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.177500 3 C py 95 -0.166192 4 C py
37 -0.147211 2 C py 153 -0.144233 6 C py
191 -0.144734 7 Cl py 8 0.137377 1 C py
190 -0.131250 7 Cl px 62 0.124942 3 C py
124 0.124141 5 C py 300 0.120986 11 H s
Vector 35 Occ=2.000000D+00 E=-3.601203D-01
MO Center= -9.8D-01, -6.1D-01, 4.5D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.404383 7 Cl pz 183 -0.250443 7 Cl pz
195 0.245567 7 Cl pz 189 0.187752 7 Cl pz
72 0.171338 3 C s 38 -0.159615 2 C pz
67 -0.128003 3 C pz 9 -0.123072 1 C pz
42 -0.119718 2 C pz 34 -0.104706 2 C pz
Vector 36 Occ=2.000000D+00 E=-3.413692D-01
MO Center= 2.5D+00, 7.6D-01, -3.8D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.843476 3 C s 14 -0.497301 1 C s
130 -0.328187 5 C s 44 -0.305773 2 C px
278 0.277254 10 O pz 249 -0.257409 9 O pz
282 0.254028 10 O pz 253 -0.216233 9 O pz
102 -0.191655 4 C px 274 0.189598 10 O pz
Vector 37 Occ=2.000000D+00 E=-3.331572D-01
MO Center= -1.9D+00, -2.1D+00, 3.8D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.486040 7 Cl px 193 0.327360 7 Cl px
181 -0.304256 7 Cl px 191 -0.240897 7 Cl py
14 -0.232667 1 C s 187 0.231844 7 Cl px
194 -0.162151 7 Cl py 182 0.151067 7 Cl py
97 -0.123692 4 C s 155 0.116161 6 C s
Vector 38 Occ=2.000000D+00 E=-3.038885D-01
MO Center= 1.5D+00, 2.1D-01, -2.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.262773 9 O px 251 0.238098 9 O px
243 0.181842 9 O px 248 0.175596 9 O py
252 0.152734 9 O py 72 0.145433 3 C s
130 -0.142788 5 C s 244 0.122282 9 O py
9 -0.119462 1 C pz 154 -0.118787 6 C pz
Vector 39 Occ=2.000000D+00 E=-2.903301D-01
MO Center= 6.6D-01, 2.6D-01, -1.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.218953 9 O px 251 0.199518 9 O px
67 -0.174009 3 C pz 154 0.163333 6 C pz
96 -0.157215 4 C pz 9 0.152125 1 C pz
243 0.151564 9 O px 71 -0.134091 3 C pz
158 0.134301 6 C pz 249 0.131974 9 O pz
Vector 40 Occ=2.000000D+00 E=-2.773519D-01
MO Center= -1.0D+00, -3.6D-01, 2.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.323377 7 Cl pz 195 0.234861 7 Cl pz
125 -0.200921 5 C pz 38 0.198596 2 C pz
183 -0.197025 7 Cl pz 42 0.176513 2 C pz
129 -0.167544 5 C pz 189 0.151517 7 Cl pz
96 -0.144929 4 C pz 34 0.131339 2 C pz
Vector 41 Occ=0.000000D+00 E=-7.747971D-02
MO Center= 2.3D-01, 4.5D-01, -4.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.385552 3 C pz 162 0.294237 6 C pz
158 0.280276 6 C pz 71 0.253551 3 C pz
46 -0.227142 2 C pz 154 0.203283 6 C pz
224 0.203760 8 C pz 67 0.194833 3 C pz
130 -0.188119 5 C s 72 0.186648 3 C s
Vector 42 Occ=0.000000D+00 E=-5.192098D-02
MO Center= -6.0D-01, 4.8D-01, 5.1D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -0.434739 2 C pz 17 0.422941 1 C pz
133 -0.385561 5 C pz 104 0.335696 4 C pz
13 0.316302 1 C pz 129 -0.316006 5 C pz
100 0.297475 4 C pz 42 -0.295994 2 C pz
341 -0.241092 15 H s 283 0.227956 10 O s
Vector 43 Occ=0.000000D+00 E=-2.677605D-02
MO Center= 1.0D-01, 2.7D+00, 4.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 -1.536607 11 H s 225 1.501361 8 C s
312 -1.369585 12 H s 43 1.219292 2 C s
132 1.210863 5 C py 73 -1.109947 3 C px
15 -1.079173 1 C px 72 -0.906873 3 C s
130 0.849923 5 C s 196 0.830910 7 Cl s
Vector 44 Occ=0.000000D+00 E=-6.316656D-03
MO Center= -1.5D+00, 1.3D+00, 3.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.567399 5 C s 332 -2.125321 14 H s
302 -1.853709 11 H s 196 -1.646966 7 Cl s
72 -1.589329 3 C s 160 -1.495521 6 C px
45 -1.385312 2 C py 312 1.370396 12 H s
16 1.125992 1 C py 225 0.943573 8 C s
Vector 45 Occ=0.000000D+00 E= 3.740797D-04
MO Center= -2.3D+00, -1.7D+00, 2.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 5.969620 7 Cl s 132 4.843751 5 C py
72 -2.717438 3 C s 131 2.178973 5 C px
160 -2.160536 6 C px 225 2.128617 8 C s
332 -2.012999 14 H s 198 1.708217 7 Cl py
16 1.374297 1 C py 73 -1.266954 3 C px
Vector 46 Occ=0.000000D+00 E= 8.886336D-03
MO Center= -5.4D-01, 4.5D-01, 2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.438114 5 C s 14 -3.613855 1 C s
72 -3.101492 3 C s 322 -2.900694 13 H s
225 2.274607 8 C s 302 2.271894 11 H s
132 2.224976 5 C py 102 2.006353 4 C px
312 1.909226 12 H s 103 -1.773309 4 C py
Vector 47 Occ=0.000000D+00 E= 1.814939D-02
MO Center= 5.3D-01, 3.2D-01, -1.2D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -2.686496 5 C s 14 2.489865 1 C s
322 1.182958 13 H s 103 1.015055 4 C py
74 -0.932270 3 C py 161 -0.830125 6 C py
162 -0.794330 6 C pz 302 -0.737221 11 H s
102 -0.684260 4 C px 132 -0.601669 5 C py
Vector 48 Occ=0.000000D+00 E= 2.397160D-02
MO Center= -4.9D-01, 6.6D-01, -2.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -8.364254 3 C s 14 7.633023 1 C s
103 3.944398 4 C py 332 -3.925565 14 H s
322 3.621157 13 H s 132 -3.469883 5 C py
160 -3.369158 6 C px 312 2.882998 12 H s
15 2.766795 1 C px 196 -2.644996 7 Cl s
Vector 49 Occ=0.000000D+00 E= 3.240609D-02
MO Center= -9.8D-01, 1.4D+00, 3.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 5.022298 11 H s 312 -4.425920 12 H s
332 -3.401716 14 H s 16 -3.347336 1 C py
15 2.867256 1 C px 45 2.584037 2 C py
160 -2.328077 6 C px 103 2.312760 4 C py
322 2.258637 13 H s 132 -1.984021 5 C py
Vector 50 Occ=0.000000D+00 E= 4.182415D-02
MO Center= -3.3D-01, -1.3D-01, -5.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.585201 3 C s 130 -5.517330 5 C s
132 2.674758 5 C py 15 -2.582319 1 C px
102 -2.378100 4 C px 14 -2.342203 1 C s
196 2.269224 7 Cl s 161 -2.056831 6 C py
322 1.601809 13 H s 44 -1.482835 2 C px
Vector 51 Occ=0.000000D+00 E= 4.574548D-02
MO Center= 8.3D-02, 4.7D-01, 5.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.963085 7 Cl s 312 -3.982230 12 H s
132 3.745793 5 C py 130 -3.463699 5 C s
45 2.748827 2 C py 131 2.412886 5 C px
159 -2.032162 6 C s 322 1.914612 13 H s
225 1.859609 8 C s 302 1.702947 11 H s
Vector 52 Occ=0.000000D+00 E= 6.131962D-02
MO Center= -4.0D-01, -8.7D-02, -3.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.102632 3 C s 312 -3.470411 12 H s
16 -2.838944 1 C py 45 2.742919 2 C py
196 -2.737774 7 Cl s 130 -2.680611 5 C s
302 2.642777 11 H s 132 -2.367905 5 C py
342 2.119186 15 H s 43 2.037641 2 C s
Vector 53 Occ=0.000000D+00 E= 7.198034D-02
MO Center= 5.2D-01, 9.0D-01, 2.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.017063 3 C s 225 -7.591179 8 C s
132 -5.417304 5 C py 196 -5.134032 7 Cl s
159 4.769583 6 C s 131 -3.506525 5 C px
130 -3.369247 5 C s 226 2.681970 8 C px
302 2.606802 11 H s 74 -2.038725 3 C py
Vector 54 Occ=0.000000D+00 E= 7.356828D-02
MO Center= 1.6D-01, 1.7D-01, 3.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.250041 3 C s 225 -6.218444 8 C s
196 -5.728822 7 Cl s 159 5.402970 6 C s
14 -4.598495 1 C s 132 -4.149106 5 C py
131 -3.443069 5 C px 226 2.722898 8 C px
15 2.460312 1 C px 101 2.442202 4 C s
Vector 55 Occ=0.000000D+00 E= 7.846911D-02
MO Center= -2.2D-01, -1.9D-01, 4.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.761297 3 C s 225 -11.023568 8 C s
159 10.231589 6 C s 43 -8.383532 2 C s
73 6.532013 3 C px 130 -5.729070 5 C s
16 5.486504 1 C py 14 -4.462317 1 C s
102 -4.304635 4 C px 15 4.120927 1 C px
Vector 56 Occ=0.000000D+00 E= 8.414254D-02
MO Center= 1.6D-01, 1.5D+00, 3.5D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 11.521044 8 C s 14 9.935237 1 C s
43 9.259775 2 C s 72 -9.155962 3 C s
159 -7.321939 6 C s 161 -7.116158 6 C py
312 -4.620345 12 H s 15 -4.403046 1 C px
16 -3.747938 1 C py 131 3.557310 5 C px
Vector 57 Occ=0.000000D+00 E= 9.309552D-02
MO Center= 4.2D-01, 1.6D-01, -2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.930544 5 C s 72 -12.949831 3 C s
225 12.976833 8 C s 159 -8.495770 6 C s
14 -6.803916 1 C s 73 -5.675690 3 C px
312 4.954414 12 H s 102 4.701834 4 C px
44 -4.558290 2 C px 45 -3.992060 2 C py
Vector 58 Occ=0.000000D+00 E= 9.749700D-02
MO Center= 1.5D-01, 7.0D-01, -1.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 10.906285 8 C s 159 -8.175304 6 C s
72 -7.841183 3 C s 226 -5.271766 8 C px
44 -4.801851 2 C px 16 -4.404582 1 C py
302 4.201363 11 H s 131 3.886213 5 C px
161 -3.354732 6 C py 101 -3.100610 4 C s
Vector 59 Occ=0.000000D+00 E= 1.013979D-01
MO Center= -1.8D+00, 2.0D+00, 1.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 8.301029 11 H s 16 -7.385382 1 C py
130 -6.294270 5 C s 14 6.008994 1 C s
132 -5.960235 5 C py 225 -5.797596 8 C s
73 5.216596 3 C px 74 -5.057640 3 C py
15 5.007747 1 C px 44 4.155832 2 C px
Vector 60 Occ=0.000000D+00 E= 1.100680D-01
MO Center= -4.5D-01, 1.4D+00, -1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.086125 3 C s 130 -18.612950 5 C s
225 -8.596256 8 C s 312 -8.447148 12 H s
196 7.590834 7 Cl s 45 7.432357 2 C py
160 6.451077 6 C px 132 5.507671 5 C py
102 -5.045505 4 C px 332 5.053922 14 H s
Vector 61 Occ=0.000000D+00 E= 1.116782D-01
MO Center= -8.7D-01, -1.3D-01, -9.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.599023 3 C s 130 -13.929799 5 C s
225 -9.547359 8 C s 159 5.583463 6 C s
160 5.226716 6 C px 332 4.834869 14 H s
103 -3.436544 4 C py 226 3.333174 8 C px
73 2.922887 3 C px 196 2.798655 7 Cl s
Vector 62 Occ=0.000000D+00 E= 1.184246D-01
MO Center= -8.3D-01, 3.0D-03, 1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.323977 1 C s 225 -3.804150 8 C s
162 2.999815 6 C pz 159 2.952577 6 C s
196 -2.707513 7 Cl s 132 -2.687367 5 C py
73 2.621097 3 C px 15 2.266911 1 C px
17 -2.259525 1 C pz 312 2.037695 12 H s
Vector 63 Occ=0.000000D+00 E= 1.212571D-01
MO Center= -2.3D+00, -5.9D-02, -5.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.820765 1 C s 72 -20.366929 3 C s
130 -15.036579 5 C s 131 10.879484 5 C px
160 -10.786614 6 C px 332 -9.476418 14 H s
44 9.128822 2 C px 161 -9.128962 6 C py
15 8.046201 1 C px 196 7.208590 7 Cl s
Vector 64 Occ=0.000000D+00 E= 1.218957D-01
MO Center= -9.7D-02, -5.3D-01, 6.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -8.774696 5 C s 196 8.477578 7 Cl s
72 8.408607 3 C s 132 7.237162 5 C py
225 6.260686 8 C s 44 -5.252615 2 C px
159 -5.082452 6 C s 14 -4.948267 1 C s
103 -4.671005 4 C py 161 -3.737952 6 C py
Vector 65 Occ=0.000000D+00 E= 1.250458D-01
MO Center= -6.5D-01, -3.5D-01, -9.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 6.287579 8 C s 14 -5.476235 1 C s
130 5.298529 5 C s 160 -3.950702 6 C px
159 -3.292340 6 C s 44 -3.109064 2 C px
72 -2.883717 3 C s 75 -2.619332 3 C pz
73 -2.264790 3 C px 332 -2.219164 14 H s
Vector 66 Occ=0.000000D+00 E= 1.274646D-01
MO Center= -5.9D-01, -4.2D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.479403 1 C s 103 -5.095875 4 C py
130 -4.364952 5 C s 72 -3.778138 3 C s
322 -3.370270 13 H s 161 -3.027525 6 C py
196 2.767257 7 Cl s 102 2.628537 4 C px
75 -2.600019 3 C pz 16 -2.508420 1 C py
Vector 67 Occ=0.000000D+00 E= 1.323416D-01
MO Center= 4.0D-01, -1.2D+00, -5.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.075287 1 C s 72 -11.579481 3 C s
103 11.523151 4 C py 130 -11.200178 5 C s
322 10.923717 13 H s 132 -8.095823 5 C py
74 -6.299559 3 C py 44 6.246973 2 C px
225 -6.180738 8 C s 73 5.793296 3 C px
Vector 68 Occ=0.000000D+00 E= 1.463941D-01
MO Center= 6.1D-01, 6.3D-01, -2.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.748268 5 C s 312 8.908443 12 H s
16 8.294054 1 C py 45 -7.578805 2 C py
43 -7.427283 2 C s 161 6.995766 6 C py
302 -5.884259 11 H s 14 -5.716358 1 C s
227 4.870020 8 C py 159 4.567002 6 C s
Vector 69 Occ=0.000000D+00 E= 1.559118D-01
MO Center= 2.8D-02, 4.5D-01, 2.2D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -24.101422 5 C s 72 23.389669 3 C s
15 -9.318141 1 C px 103 -7.907985 4 C py
196 6.790400 7 Cl s 161 -5.845998 6 C py
225 -5.305275 8 C s 302 -5.284649 11 H s
160 5.215850 6 C px 102 -4.835365 4 C px
Vector 70 Occ=0.000000D+00 E= 1.592503D-01
MO Center= -5.0D-01, 2.1D-01, 1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.467323 3 C s 225 -15.106408 8 C s
159 12.061694 6 C s 14 -9.962841 1 C s
161 9.652627 6 C py 15 9.399650 1 C px
43 -6.019156 2 C s 302 5.903326 11 H s
226 4.935078 8 C px 312 -4.886849 12 H s
Vector 71 Occ=0.000000D+00 E= 1.622023D-01
MO Center= -1.5D-01, 1.1D+00, 2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.857465 5 C s 16 14.445268 1 C py
14 -11.626598 1 C s 43 -10.726467 2 C s
159 9.165901 6 C s 45 -9.072609 2 C py
161 9.004697 6 C py 102 8.334760 4 C px
225 -7.559049 8 C s 72 -7.129869 3 C s
Vector 72 Occ=0.000000D+00 E= 1.718906D-01
MO Center= -7.4D-01, 1.1D-01, -1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -29.433910 5 C s 14 26.760674 1 C s
225 -16.026237 8 C s 161 -12.245525 6 C py
159 10.472326 6 C s 44 10.037032 2 C px
131 7.832277 5 C px 73 7.776120 3 C px
196 7.098606 7 Cl s 74 -6.181105 3 C py
Vector 73 Occ=0.000000D+00 E= 1.766455D-01
MO Center= -2.0D-01, 8.1D-01, -4.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 29.934521 5 C s 72 -15.741192 3 C s
161 10.397714 6 C py 15 9.815992 1 C px
102 9.322668 4 C px 14 -8.432198 1 C s
159 7.424116 6 C s 16 7.382049 1 C py
75 6.973823 3 C pz 225 -6.337211 8 C s
Vector 74 Occ=0.000000D+00 E= 1.811834D-01
MO Center= -4.1D-01, 5.1D-04, 2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.724141 5 C s 72 -19.634744 3 C s
133 7.565264 5 C pz 161 7.415998 6 C py
102 7.021898 4 C px 14 -6.329131 1 C s
225 5.310469 8 C s 16 4.960218 1 C py
162 -4.886740 6 C pz 15 4.726551 1 C px
Vector 75 Occ=0.000000D+00 E= 1.926212D-01
MO Center= -2.6D-01, 1.2D+00, 2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 52.467631 3 C s 14 -35.908285 1 C s
130 -18.965612 5 C s 44 -15.587490 2 C px
102 -13.878373 4 C px 132 13.015543 5 C py
103 -11.441767 4 C py 45 9.498098 2 C py
196 9.242529 7 Cl s 15 -6.629022 1 C px
Vector 76 Occ=0.000000D+00 E= 1.983774D-01
MO Center= -3.2D-02, 4.4D-01, -1.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 60.868946 3 C s 14 -36.443859 1 C s
131 -19.236784 5 C px 225 -16.846716 8 C s
196 -16.542055 7 Cl s 44 -12.371926 2 C px
130 -11.652233 5 C s 160 8.881189 6 C px
159 8.721475 6 C s 103 -8.364790 4 C py
Vector 77 Occ=0.000000D+00 E= 2.005292D-01
MO Center= -3.9D-01, 2.6D-01, 3.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 45.576476 1 C s 130 -27.441558 5 C s
132 -24.475327 5 C py 225 -17.821953 8 C s
196 -17.629463 7 Cl s 73 16.250538 3 C px
74 -11.865784 3 C py 159 11.653575 6 C s
161 -9.803640 6 C py 16 -8.157170 1 C py
Vector 78 Occ=0.000000D+00 E= 2.073565D-01
MO Center= 1.1D+00, 7.1D-01, 9.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.554143 1 C s 43 15.375264 2 C s
130 -13.753233 5 C s 161 -12.880571 6 C py
159 -11.660093 6 C s 225 11.284109 8 C s
16 -9.714385 1 C py 15 -9.440428 1 C px
72 -7.448676 3 C s 132 -7.137959 5 C py
Vector 79 Occ=0.000000D+00 E= 2.154106D-01
MO Center= -7.1D-01, 6.7D-01, -4.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.967760 3 C s 130 -32.250408 5 C s
43 24.824516 2 C s 15 -24.677120 1 C px
159 -24.642404 6 C s 73 -21.112985 3 C px
225 15.315000 8 C s 161 -14.245672 6 C py
45 13.422160 2 C py 16 -12.975098 1 C py
Vector 80 Occ=0.000000D+00 E= 2.374393D-01
MO Center= 5.7D-01, 1.2D+00, -8.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 53.790278 8 C s 159 -45.890119 6 C s
72 -45.629158 3 C s 43 25.477271 2 C s
73 -21.400883 3 C px 16 -16.970478 1 C py
44 -16.290924 2 C px 15 -14.528142 1 C px
226 -12.788127 8 C px 161 -12.336883 6 C py
Vector 81 Occ=0.000000D+00 E= 2.435802D-01
MO Center= -7.4D-01, 3.4D-01, 7.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.662555 1 C s 43 21.012686 2 C s
161 -20.369718 6 C py 72 -20.071164 3 C s
196 -19.427494 7 Cl s 225 14.437229 8 C s
132 -12.474001 5 C py 159 -12.031163 6 C s
16 -10.312351 1 C py 15 -9.344529 1 C px
Vector 82 Occ=0.000000D+00 E= 2.472726D-01
MO Center= -2.4D-02, 1.4D-01, -8.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 42.135969 5 C s 225 41.864888 8 C s
159 -31.885860 6 C s 72 -31.667614 3 C s
73 -22.475578 3 C px 43 20.130995 2 C s
14 -19.774709 1 C s 196 -18.630461 7 Cl s
44 -15.093271 2 C px 15 -14.015823 1 C px
Vector 83 Occ=0.000000D+00 E= 2.543303D-01
MO Center= -1.8D-01, 3.1D-01, 9.7D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 27.825254 8 C s 159 -23.947654 6 C s
161 -15.980979 6 C py 43 15.620372 2 C s
15 -14.991868 1 C px 72 -14.342750 3 C s
130 -13.543206 5 C s 14 10.989484 1 C s
73 -9.621652 3 C px 131 8.794784 5 C px
Vector 84 Occ=0.000000D+00 E= 2.614532D-01
MO Center= 8.1D-02, -9.8D-03, -1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 36.037451 5 C s 72 -18.015546 3 C s
14 -16.221937 1 C s 161 10.554728 6 C py
15 9.624909 1 C px 102 9.424117 4 C px
160 -7.853520 6 C px 74 6.002909 3 C py
132 5.581993 5 C py 101 5.147680 4 C s
Vector 85 Occ=0.000000D+00 E= 2.634584D-01
MO Center= -2.9D-01, 8.4D-01, -1.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 52.804177 3 C s 14 -29.572087 1 C s
130 -23.482111 5 C s 45 15.276264 2 C py
103 -14.952862 4 C py 15 -14.738403 1 C px
44 -14.392980 2 C px 131 -12.318110 5 C px
16 -11.873735 1 C py 160 11.557247 6 C px
Vector 86 Occ=0.000000D+00 E= 2.718616D-01
MO Center= 1.8D+00, 8.3D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -22.680371 8 C s 14 22.264258 1 C s
159 22.311061 6 C s 44 17.754811 2 C px
72 -17.734947 3 C s 73 17.436158 3 C px
43 -16.746403 2 C s 15 15.932639 1 C px
196 10.161094 7 Cl s 131 7.034301 5 C px
Vector 87 Occ=0.000000D+00 E= 2.846073D-01
MO Center= 2.2D+00, 5.5D-02, -7.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.363131 6 C s 225 -13.868598 8 C s
15 12.696727 1 C px 44 10.238281 2 C px
43 -9.098543 2 C s 73 8.206850 3 C px
196 7.298458 7 Cl s 161 6.716137 6 C py
72 -5.834307 3 C s 14 4.973481 1 C s
Vector 88 Occ=0.000000D+00 E= 2.933211D-01
MO Center= 4.4D-01, 8.2D-01, 6.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -46.579395 3 C s 14 43.583255 1 C s
44 14.753906 2 C px 131 12.978030 5 C px
103 11.741570 4 C py 74 -9.910964 3 C py
161 -9.818933 6 C py 16 -9.506338 1 C py
160 -9.500069 6 C px 102 8.199355 4 C px
Vector 89 Occ=0.000000D+00 E= 2.974784D-01
MO Center= 1.6D+00, 1.1D+00, 6.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.544898 3 C s 14 -16.089053 1 C s
16 -13.967549 1 C py 45 12.936239 2 C py
225 12.248733 8 C s 44 -11.804379 2 C px
130 -10.788896 5 C s 159 -10.058591 6 C s
43 8.255824 2 C s 302 6.700500 11 H s
Vector 90 Occ=0.000000D+00 E= 3.045267D-01
MO Center= 2.3D+00, 7.3D-01, -2.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.882365 3 C s 14 -15.581875 1 C s
130 -11.950106 5 C s 45 9.388783 2 C py
131 -7.972973 5 C px 160 8.005097 6 C px
44 -7.332984 2 C px 15 -6.130808 1 C px
227 5.893220 8 C py 74 -5.558817 3 C py
Vector 91 Occ=0.000000D+00 E= 3.102096D-01
MO Center= 1.7D+00, 2.0D-01, -2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.928190 5 C s 72 -13.774360 3 C s
73 -9.180896 3 C px 16 7.574935 1 C py
102 6.426714 4 C px 45 -5.245946 2 C py
196 -5.070628 7 Cl s 302 -4.523974 11 H s
226 3.927391 8 C px 103 3.726760 4 C py
Vector 92 Occ=0.000000D+00 E= 3.145745D-01
MO Center= 1.7D-01, 2.6D-01, -9.0D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 21.098038 8 C s 44 -18.524103 2 C px
159 -16.467342 6 C s 14 -15.298216 1 C s
43 13.381633 2 C s 72 12.899982 3 C s
103 -12.617423 4 C py 73 -11.319778 3 C px
196 -10.813662 7 Cl s 15 -7.964142 1 C px
Vector 93 Occ=0.000000D+00 E= 3.230498D-01
MO Center= 1.6D-01, 1.8D-01, -2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 22.868250 5 C s 225 -17.563719 8 C s
72 -15.987299 3 C s 159 14.835973 6 C s
43 -14.685860 2 C s 44 13.921899 2 C px
102 13.446459 4 C px 16 12.435119 1 C py
160 10.695158 6 C px 161 10.228049 6 C py
Vector 94 Occ=0.000000D+00 E= 3.364664D-01
MO Center= 1.5D+00, 1.1D+00, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 24.443900 3 C s 130 -20.169038 5 C s
73 13.423432 3 C px 225 -13.084071 8 C s
159 12.711844 6 C s 283 -10.896109 10 O s
102 -10.443082 4 C px 43 -9.337070 2 C s
160 9.097515 6 C px 132 8.530831 5 C py
Vector 95 Occ=0.000000D+00 E= 3.440186D-01
MO Center= 5.4D-01, -4.0D-02, 2.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.155803 1 C s 130 -23.908944 5 C s
225 -18.809640 8 C s 73 14.173551 3 C px
159 13.967090 6 C s 102 -12.737404 4 C px
15 12.080841 1 C px 44 10.459748 2 C px
74 -10.421419 3 C py 103 9.785268 4 C py
Vector 96 Occ=0.000000D+00 E= 3.628562D-01
MO Center= 1.1D+00, 6.8D-03, -1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.049290 6 C s 43 -7.215745 2 C s
73 6.667834 3 C px 225 -6.480607 8 C s
15 6.375616 1 C px 72 6.223403 3 C s
283 -6.059427 10 O s 102 -5.786508 4 C px
161 5.576331 6 C py 254 5.584601 9 O s
Vector 97 Occ=0.000000D+00 E= 3.814702D-01
MO Center= 3.6D-01, -1.8D-01, -6.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.967577 3 C s 130 -18.046304 5 C s
15 -12.255837 1 C px 14 -11.998490 1 C s
44 -8.877565 2 C px 103 -7.922118 4 C py
102 -7.585504 4 C px 43 7.021507 2 C s
159 -6.036272 6 C s 73 -5.790839 3 C px
Vector 98 Occ=0.000000D+00 E= 3.994963D-01
MO Center= -2.8D-01, 7.5D-01, 1.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.715768 1 C s 73 11.149314 3 C px
72 -7.328955 3 C s 159 6.696289 6 C s
132 -6.515825 5 C py 283 -6.461070 10 O s
39 5.931947 2 C s 225 -5.895552 8 C s
15 5.550122 1 C px 196 -4.454771 7 Cl s
Vector 99 Occ=0.000000D+00 E= 4.078288D-01
MO Center= -7.1D-01, -4.9D-01, 7.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.703105 3 C s 130 -14.290723 5 C s
225 -13.535978 8 C s 159 9.118239 6 C s
102 -6.840933 4 C px 73 5.545467 3 C px
39 -4.612846 2 C s 43 -4.053443 2 C s
226 3.488048 8 C px 227 -3.489709 8 C py
Vector 100 Occ=0.000000D+00 E= 4.137518D-01
MO Center= 3.3D-01, -4.4D-02, -9.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.176736 3 C s 130 -17.329988 5 C s
102 -7.265149 4 C px 225 -4.862189 8 C s
45 4.193760 2 C py 221 -3.848604 8 C s
103 -3.818382 4 C py 97 3.782705 4 C s
16 -3.757417 1 C py 68 3.661926 3 C s
Vector 101 Occ=0.000000D+00 E= 4.157559D-01
MO Center= -1.2D+00, -1.3D+00, -1.9D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.303340 5 C s 16 5.198006 1 C py
126 -5.104859 5 C s 74 4.958269 3 C py
254 4.080402 9 O s 14 -3.796815 1 C s
221 -3.180518 8 C s 102 -3.004873 4 C px
132 2.874480 5 C py 39 2.753885 2 C s
Vector 102 Occ=0.000000D+00 E= 4.271191D-01
MO Center= -8.0D-01, -9.4D-03, -1.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -16.429316 3 C s 14 16.291549 1 C s
225 13.254620 8 C s 43 9.910849 2 C s
159 -9.452583 6 C s 161 -7.888723 6 C py
16 -6.299211 1 C py 160 -5.957163 6 C px
97 5.347497 4 C s 221 4.512092 8 C s
Vector 103 Occ=0.000000D+00 E= 4.374585D-01
MO Center= -5.0D-01, -6.2D-01, -8.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.356583 3 C s 102 -5.855037 4 C px
103 -5.043716 4 C py 159 4.638293 6 C s
196 -4.644417 7 Cl s 73 3.900801 3 C px
227 -3.356258 8 C py 70 3.219668 3 C py
130 -3.147847 5 C s 254 -3.096444 9 O s
Vector 104 Occ=0.000000D+00 E= 4.418601D-01
MO Center= -1.4D+00, -1.3D+00, -1.6D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.621339 3 C s 130 -5.337069 5 C s
14 -3.240421 1 C s 126 3.210775 5 C s
44 -3.180016 2 C px 254 -2.715816 9 O s
10 2.448464 1 C s 103 -2.385339 4 C py
45 2.350565 2 C py 131 -1.925510 5 C px
Vector 105 Occ=0.000000D+00 E= 4.442791D-01
MO Center= -1.3D+00, -1.2D+00, 1.3D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -10.350212 8 C s 159 9.924357 6 C s
72 9.472954 3 C s 43 -7.968701 2 C s
73 7.803189 3 C px 161 4.351349 6 C py
15 4.096142 1 C px 14 -3.893605 1 C s
103 -3.899800 4 C py 16 3.745169 1 C py
Vector 106 Occ=0.000000D+00 E= 4.547002D-01
MO Center= -7.5D-01, 7.2D-01, 6.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.392635 3 C s 73 -13.479501 3 C px
43 11.812897 2 C s 159 -11.130759 6 C s
14 -9.364582 1 C s 15 -7.456817 1 C px
45 7.133767 2 C py 225 6.986332 8 C s
130 -6.440495 5 C s 39 -5.824245 2 C s
Vector 107 Occ=0.000000D+00 E= 4.635461D-01
MO Center= -6.6D-01, -8.1D-01, 1.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.609598 5 C s 72 -16.386804 3 C s
97 10.956725 4 C s 196 -10.079603 7 Cl s
132 -8.723739 5 C py 14 -8.495285 1 C s
161 8.317284 6 C py 102 7.466729 4 C px
103 7.372762 4 C py 131 -6.983437 5 C px
Vector 108 Occ=0.000000D+00 E= 4.721289D-01
MO Center= -8.3D-01, 2.2D-01, -1.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.036631 3 C s 130 -16.267661 5 C s
225 -9.378540 8 C s 14 -8.426541 1 C s
159 7.296157 6 C s 102 -7.144128 4 C px
155 -6.231144 6 C s 10 5.384296 1 C s
103 -5.399688 4 C py 196 5.181659 7 Cl s
Vector 109 Occ=0.000000D+00 E= 4.828476D-01
MO Center= -1.1D+00, -1.5D-01, 1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 15.855456 5 C s 132 8.525025 5 C py
159 8.289094 6 C s 196 7.678460 7 Cl s
14 -7.445251 1 C s 72 -7.466873 3 C s
15 7.306131 1 C px 43 -7.263989 2 C s
161 7.004796 6 C py 10 6.396240 1 C s
Vector 110 Occ=0.000000D+00 E= 4.875027D-01
MO Center= -4.5D-01, -1.3D-01, 6.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.192067 5 C s 102 6.665391 4 C px
14 -6.612841 1 C s 73 -5.281801 3 C px
10 4.875176 1 C s 97 -4.514980 4 C s
321 -4.072960 13 H s 132 3.821499 5 C py
69 -3.787656 3 C px 99 -3.729417 4 C py
Vector 111 Occ=0.000000D+00 E= 4.958969D-01
MO Center= 1.8D-01, 6.6D-01, 5.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.337287 3 C s 225 -18.507840 8 C s
221 -14.963636 8 C s 159 14.772847 6 C s
130 -11.846121 5 C s 43 -10.714375 2 C s
73 7.914011 3 C px 16 6.758349 1 C py
39 6.410911 2 C s 102 -5.690754 4 C px
Vector 112 Occ=0.000000D+00 E= 5.034606D-01
MO Center= -7.6D-01, 1.1D+00, 1.2D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.966103 3 C s 130 -14.984297 5 C s
225 -14.797931 8 C s 159 8.462914 6 C s
221 -6.725613 8 C s 131 -5.825228 5 C px
283 5.024413 10 O s 132 -4.755813 5 C py
102 -3.834870 4 C px 341 -3.836763 15 H s
Vector 113 Occ=0.000000D+00 E= 5.192228D-01
MO Center= -2.2D-01, 3.7D-01, 4.5D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.914946 3 C s 130 -15.792098 5 C s
225 -14.913836 8 C s 159 8.057625 6 C s
131 -6.229455 5 C px 196 -6.236704 7 Cl s
132 -5.539790 5 C py 126 5.299767 5 C s
68 -4.949633 3 C s 226 4.339761 8 C px
Vector 114 Occ=0.000000D+00 E= 5.264396D-01
MO Center= -9.6D-01, -8.1D-01, 7.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.567675 3 C s 130 -20.697496 5 C s
196 -20.120351 7 Cl s 132 -16.696683 5 C py
126 11.984109 5 C s 131 -9.499116 5 C px
225 -8.197641 8 C s 43 7.676856 2 C s
16 -7.262062 1 C py 44 -5.933415 2 C px
Vector 115 Occ=0.000000D+00 E= 5.378741D-01
MO Center= 2.5D-01, 1.0D+00, 3.6D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 9.552331 8 C s 159 -7.915423 6 C s
196 -7.186455 7 Cl s 44 -6.128058 2 C px
72 -5.821548 3 C s 43 5.596088 2 C s
341 5.554468 15 H s 132 -5.238667 5 C py
283 -4.378843 10 O s 221 3.897359 8 C s
Vector 116 Occ=0.000000D+00 E= 5.493670D-01
MO Center= -3.0D-02, 3.5D-01, -4.9D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -10.442571 8 C s 72 9.638448 3 C s
159 7.611129 6 C s 132 -5.230994 5 C py
155 5.127492 6 C s 196 -4.487601 7 Cl s
221 -4.111020 8 C s 43 -3.865918 2 C s
97 -3.778382 4 C s 73 3.749307 3 C px
Vector 117 Occ=0.000000D+00 E= 5.628546D-01
MO Center= 4.1D-01, 2.3D-01, -2.8D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.304659 3 C s 14 -12.874650 1 C s
68 -11.536118 3 C s 225 -11.120531 8 C s
130 -8.240005 5 C s 159 7.770359 6 C s
39 6.492034 2 C s 43 -6.217029 2 C s
131 -4.254728 5 C px 16 4.175166 1 C py
Vector 118 Occ=0.000000D+00 E= 5.738395D-01
MO Center= -3.6D-02, 3.0D-01, 1.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.188590 3 C s 130 -14.868119 5 C s
10 10.477805 1 C s 15 -9.589940 1 C px
102 -8.355780 4 C px 45 8.217429 2 C py
159 -8.129930 6 C s 14 -7.876933 1 C s
225 7.392303 8 C s 44 -7.217187 2 C px
Vector 119 Occ=0.000000D+00 E= 5.797657D-01
MO Center= -5.5D-01, 5.2D-01, 1.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.806055 1 C s 221 -5.581871 8 C s
10 -4.084012 1 C s 72 -3.879590 3 C s
68 3.694475 3 C s 16 -2.828921 1 C py
155 2.723002 6 C s 132 -2.650749 5 C py
130 -2.326185 5 C s 254 2.216152 9 O s
Vector 120 Occ=0.000000D+00 E= 5.868297D-01
MO Center= -1.8D-01, 9.0D-01, 1.1D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.746326 5 C s 39 -13.895181 2 C s
196 -10.699205 7 Cl s 10 10.631488 1 C s
68 8.368662 3 C s 72 -6.931034 3 C s
132 -5.741428 5 C py 14 -5.169895 1 C s
161 4.698321 6 C py 221 -4.688785 8 C s
Vector 121 Occ=0.000000D+00 E= 5.955147D-01
MO Center= -3.6D-01, 1.3D+00, -2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 9.557498 1 C py 221 8.574412 8 C s
14 8.409405 1 C s 44 8.339296 2 C px
72 -7.137205 3 C s 196 6.965425 7 Cl s
10 6.475825 1 C s 132 6.181195 5 C py
301 -5.794187 11 H s 302 -4.848980 11 H s
Vector 122 Occ=0.000000D+00 E= 6.022263D-01
MO Center= -2.2D-01, 1.2D+00, -2.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.436389 3 C s 14 -23.101955 1 C s
225 -10.861166 8 C s 161 10.607864 6 C py
159 9.611143 6 C s 10 8.587510 1 C s
43 -7.475468 2 C s 131 -7.323625 5 C px
155 -6.102064 6 C s 39 -5.302959 2 C s
Vector 123 Occ=0.000000D+00 E= 6.103154D-01
MO Center= -8.6D-01, 7.7D-01, 2.6D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.048434 5 C s 14 -8.798074 1 C s
16 8.118472 1 C py 72 -7.277879 3 C s
45 -6.195988 2 C py 43 -6.135446 2 C s
155 -6.079199 6 C s 132 5.470373 5 C py
39 5.306700 2 C s 74 5.117906 3 C py
Vector 124 Occ=0.000000D+00 E= 6.191347D-01
MO Center= -5.0D-02, 3.3D-01, 6.6D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.387678 3 C s 225 -9.986631 8 C s
159 9.601793 6 C s 155 -8.549418 6 C s
39 6.768527 2 C s 73 6.722744 3 C px
102 -5.769124 4 C px 126 5.766081 5 C s
16 5.464625 1 C py 43 -5.326116 2 C s
Vector 125 Occ=0.000000D+00 E= 6.291338D-01
MO Center= 4.9D-01, 9.5D-01, -8.5D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 11.080610 1 C px 159 8.586954 6 C s
43 -8.377587 2 C s 225 -7.825576 8 C s
72 -7.400489 3 C s 73 6.806861 3 C px
45 -6.616627 2 C py 161 5.479055 6 C py
126 4.736004 5 C s 221 -4.662667 8 C s
Vector 126 Occ=0.000000D+00 E= 6.350336D-01
MO Center= -5.5D-01, -1.8D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 17.241724 7 Cl s 130 16.825984 5 C s
132 14.313732 5 C py 14 -12.806182 1 C s
72 -11.275061 3 C s 221 9.048166 8 C s
43 -8.951413 2 C s 161 8.063627 6 C py
16 7.772451 1 C py 10 6.750114 1 C s
Vector 127 Occ=0.000000D+00 E= 6.405739D-01
MO Center= -1.0D+00, -4.8D-01, 1.9D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 22.087450 8 C s 130 21.579108 5 C s
159 -16.384146 6 C s 14 -15.321796 1 C s
73 -13.611980 3 C px 126 -13.180779 5 C s
196 -12.410113 7 Cl s 72 -11.093791 3 C s
43 10.775184 2 C s 155 9.860522 6 C s
Vector 128 Occ=0.000000D+00 E= 6.456545D-01
MO Center= -8.1D-01, 4.3D-01, 1.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.464994 3 C s 196 -7.076672 7 Cl s
130 -5.398909 5 C s 225 -5.175120 8 C s
14 -5.130692 1 C s 102 -4.469054 4 C px
68 -3.887507 3 C s 132 -3.903936 5 C py
159 3.829155 6 C s 131 -3.806424 5 C px
Vector 129 Occ=0.000000D+00 E= 6.505682D-01
MO Center= -1.1D+00, 4.7D-01, -2.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 40.848568 3 C s 14 -21.543878 1 C s
130 -14.280926 5 C s 160 13.921305 6 C px
225 -10.709863 8 C s 45 9.759325 2 C py
131 -9.698511 5 C px 155 -8.481436 6 C s
103 -7.656154 4 C py 68 -6.619747 3 C s
Vector 130 Occ=0.000000D+00 E= 6.616932D-01
MO Center= -4.8D-01, 7.5D-01, -6.0D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 20.175945 8 C s 159 -17.557086 6 C s
73 -13.237859 3 C px 72 -12.668813 3 C s
43 10.551658 2 C s 15 -9.312297 1 C px
130 6.736727 5 C s 44 -6.657892 2 C px
155 6.325765 6 C s 161 -5.938465 6 C py
Vector 131 Occ=0.000000D+00 E= 6.663564D-01
MO Center= -2.1D-01, -5.2D-01, -7.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 34.376707 1 C s 72 -23.005398 3 C s
103 15.232250 4 C py 130 -13.385296 5 C s
132 -12.288607 5 C py 74 -11.048495 3 C py
16 -10.390412 1 C py 160 -9.574804 6 C px
131 9.381240 5 C px 161 -8.437072 6 C py
Vector 132 Occ=0.000000D+00 E= 6.822398D-01
MO Center= -1.6D-01, 5.4D-01, 4.6D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.023884 5 C s 225 10.510762 8 C s
72 -8.912886 3 C s 159 -8.622854 6 C s
73 -7.648481 3 C px 155 7.233483 6 C s
68 -6.736143 3 C s 45 -6.051730 2 C py
97 -5.918299 4 C s 43 5.820611 2 C s
Vector 133 Occ=0.000000D+00 E= 6.839908D-01
MO Center= 2.0D-01, 1.9D-01, -4.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 11.747550 8 C s 196 -10.157986 7 Cl s
10 -7.178617 1 C s 130 7.125954 5 C s
97 6.816382 4 C s 45 -6.205772 2 C py
103 -5.805095 4 C py 102 5.005952 4 C px
322 -4.918993 13 H s 131 -4.816873 5 C px
Vector 134 Occ=0.000000D+00 E= 7.022336D-01
MO Center= 1.7D-01, 2.3D-01, -1.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.190804 1 C s 225 -8.186123 8 C s
44 7.246702 2 C px 159 6.232628 6 C s
221 -6.239980 8 C s 254 5.898484 9 O s
72 -4.764134 3 C s 68 4.431765 3 C s
126 -4.374065 5 C s 15 3.837863 1 C px
Vector 135 Occ=0.000000D+00 E= 7.247888D-01
MO Center= -3.9D-01, 2.7D-01, -7.3D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -9.163390 4 C s 225 -9.123259 8 C s
14 8.889884 1 C s 68 7.631931 3 C s
44 7.475832 2 C px 196 7.424634 7 Cl s
221 -7.389346 8 C s 72 -7.173724 3 C s
159 6.962787 6 C s 15 6.073027 1 C px
Vector 136 Occ=0.000000D+00 E= 7.263653D-01
MO Center= 1.0D+00, 6.6D-01, -6.7D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.543848 3 C s 39 9.504128 2 C s
69 8.904584 3 C px 222 8.284389 8 C px
130 -7.522797 5 C s 14 -7.100345 1 C s
155 5.184316 6 C s 15 -4.767157 1 C px
41 -4.476295 2 C py 97 3.927319 4 C s
Vector 137 Occ=0.000000D+00 E= 7.354203D-01
MO Center= -2.5D-01, 2.6D-01, 2.8D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.223076 1 C s 126 7.618648 5 C s
97 -7.171917 4 C s 130 -6.863912 5 C s
16 -5.486479 1 C py 68 5.427596 3 C s
74 -5.122876 3 C py 155 -4.730452 6 C s
72 -4.659865 3 C s 223 -3.797523 8 C py
Vector 138 Occ=0.000000D+00 E= 7.440365D-01
MO Center= -5.1D-01, 6.2D-01, 5.9D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.126243 5 C s 97 -11.080206 4 C s
225 9.247273 8 C s 16 -8.997018 1 C py
43 8.084257 2 C s 159 -7.845452 6 C s
155 -7.384554 6 C s 68 7.263583 3 C s
10 6.225900 1 C s 39 -6.226752 2 C s
Vector 139 Occ=0.000000D+00 E= 7.659551D-01
MO Center= -6.1D-01, 7.4D-02, -5.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.263989 5 C s 10 6.813989 1 C s
68 5.864055 3 C s 155 -5.717283 6 C s
39 -4.720270 2 C s 97 -4.596298 4 C s
221 -3.681778 8 C s 14 -3.508795 1 C s
72 3.276540 3 C s 160 -3.113568 6 C px
Vector 140 Occ=0.000000D+00 E= 7.809434D-01
MO Center= 2.3D-01, 6.0D-01, 1.6D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.959569 1 C s 130 -11.313843 5 C s
70 -10.079045 3 C py 39 9.756038 2 C s
157 6.513627 6 C py 97 -6.207061 4 C s
99 -5.891644 4 C py 127 -5.576262 5 C px
72 -5.287802 3 C s 161 -5.212443 6 C py
Vector 141 Occ=0.000000D+00 E= 7.986880D-01
MO Center= -1.9D-01, 4.3D-01, -6.0D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.689436 6 C s 225 -8.529000 8 C s
72 -7.794316 3 C s 43 -7.501960 2 C s
39 6.576367 2 C s 15 6.336155 1 C px
44 6.288332 2 C px 130 6.070265 5 C s
73 5.980398 3 C px 221 5.921589 8 C s
Vector 142 Occ=0.000000D+00 E= 8.240893D-01
MO Center= 6.0D-01, 9.1D-01, 2.4D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.023446 3 C s 39 6.850196 2 C s
10 -6.311769 1 C s 97 -5.572708 4 C s
223 4.689714 8 C py 40 -4.204257 2 C px
221 -3.855210 8 C s 283 -3.764148 10 O s
250 3.505454 9 O s 11 -3.377179 1 C px
Vector 143 Occ=0.000000D+00 E= 8.430408D-01
MO Center= 3.9D-01, 6.5D-01, 1.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.222744 3 C s 70 8.211635 3 C py
39 -7.112272 2 C s 98 6.150945 4 C px
127 5.057803 5 C px 40 -4.914691 2 C px
128 -3.577759 5 C py 157 -3.532407 6 C py
41 3.155369 2 C py 126 3.056180 5 C s
Vector 144 Occ=0.000000D+00 E= 8.574328D-01
MO Center= -1.6D-02, 4.5D-01, 1.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.498821 3 C s 72 9.103075 3 C s
221 -6.240964 8 C s 70 -5.500705 3 C py
97 -5.269644 4 C s 283 4.790444 10 O s
130 -4.646428 5 C s 40 4.545967 2 C px
196 -4.512497 7 Cl s 98 -4.220665 4 C px
Vector 145 Occ=0.000000D+00 E= 8.768977D-01
MO Center= 6.4D-01, 6.0D-01, 1.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 7.043918 3 C py 223 -6.411192 8 C py
68 5.934268 3 C s 40 -5.111992 2 C px
283 4.825670 10 O s 69 -4.564080 3 C px
39 -4.489686 2 C s 155 4.390586 6 C s
127 4.310794 5 C px 41 4.006454 2 C py
Vector 146 Occ=0.000000D+00 E= 8.837735D-01
MO Center= 1.9D-02, 3.7D-01, -2.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.770720 3 C s 97 -9.066031 4 C s
225 -8.765546 8 C s 159 8.153351 6 C s
70 -6.542026 3 C py 99 -5.294774 4 C py
44 4.479534 2 C px 72 4.183403 3 C s
223 3.897850 8 C py 73 3.851126 3 C px
Vector 147 Occ=0.000000D+00 E= 9.052281D-01
MO Center= -6.2D-01, -3.8D-01, 8.7D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.017473 4 C s 127 -8.899259 5 C px
155 -7.191025 6 C s 180 -4.753573 7 Cl s
159 3.903027 6 C s 225 -3.580043 8 C s
15 2.962115 1 C px 98 -2.950103 4 C px
40 -2.848896 2 C px 43 -2.814092 2 C s
Vector 148 Occ=0.000000D+00 E= 9.165660D-01
MO Center= -9.7D-01, -5.0D-01, 9.8D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 8.243053 7 Cl s 225 -6.946486 8 C s
39 -6.014838 2 C s 155 -5.835155 6 C s
159 5.859583 6 C s 72 4.504759 3 C s
126 3.856036 5 C s 41 3.692990 2 C py
128 3.650634 5 C py 14 3.630248 1 C s
Vector 149 Occ=0.000000D+00 E= 9.492128D-01
MO Center= 2.5D-01, 1.8D-01, 9.1D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.697407 4 C s 70 7.812259 3 C py
39 -5.255056 2 C s 127 -4.133916 5 C px
180 4.077644 7 Cl s 221 3.917525 8 C s
128 3.831884 5 C py 223 -2.976249 8 C py
126 -2.534407 5 C s 225 -2.468495 8 C s
Vector 150 Occ=0.000000D+00 E= 9.584310D-01
MO Center= 2.9D-01, 4.0D-01, -5.4D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.333435 4 C s 72 6.845037 3 C s
70 6.718237 3 C py 221 -6.697783 8 C s
283 5.787407 10 O s 10 -5.440665 1 C s
126 -4.660391 5 C s 14 -4.575255 1 C s
130 -4.234786 5 C s 68 -3.754879 3 C s
Vector 151 Occ=0.000000D+00 E= 9.813795D-01
MO Center= -7.0D-01, 5.9D-01, -1.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.462459 4 C s 39 -8.599834 2 C s
10 6.074986 1 C s 130 -5.998775 5 C s
155 -5.337478 6 C s 70 5.304558 3 C py
127 -4.792845 5 C px 12 -4.461453 1 C py
99 4.464353 4 C py 41 3.835586 2 C py
Vector 152 Occ=0.000000D+00 E= 9.880797D-01
MO Center= 4.4D-01, 5.4D-01, 1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 6.032007 5 C py 180 5.833804 7 Cl s
39 5.796495 2 C s 130 5.259880 5 C s
97 -4.458443 4 C s 222 -4.135804 8 C px
250 4.092151 9 O s 99 -3.880783 4 C py
72 -3.563965 3 C s 225 3.476070 8 C s
Vector 153 Occ=0.000000D+00 E= 1.006085D+00
MO Center= 2.0D-02, 5.9D-01, 2.3D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.853619 1 C s 39 -8.829085 2 C s
155 -8.398054 6 C s 97 5.511300 4 C s
68 4.983745 3 C s 14 4.926927 1 C s
12 -4.639131 1 C py 127 -4.469796 5 C px
130 -4.453382 5 C s 41 3.913248 2 C py
Vector 154 Occ=0.000000D+00 E= 1.016018D+00
MO Center= 1.2D+00, 9.7D-01, 1.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -3.625208 6 C s 283 -3.447069 10 O s
10 3.373829 1 C s 128 3.354436 5 C py
69 3.328251 3 C px 156 -2.967202 6 C px
126 2.789927 5 C s 159 2.714564 6 C s
130 2.631201 5 C s 180 2.555948 7 Cl s
Vector 155 Occ=0.000000D+00 E= 1.030067D+00
MO Center= -3.2D-01, 6.5D-01, -7.4D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.593116 1 C s 14 4.429754 1 C s
196 -3.654941 7 Cl s 132 -3.576850 5 C py
127 -3.549985 5 C px 68 3.513088 3 C s
97 3.434162 4 C s 155 -3.336237 6 C s
12 -3.028864 1 C py 126 2.991494 5 C s
Vector 156 Occ=0.000000D+00 E= 1.046200D+00
MO Center= -1.9D-02, 5.6D-01, 1.2D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.391824 6 C s 221 5.872915 8 C s
69 -5.538524 3 C px 130 4.647949 5 C s
156 4.104981 6 C px 10 -3.867698 1 C s
97 -3.847857 4 C s 102 3.350027 4 C px
128 -3.213653 5 C py 39 2.964637 2 C s
Vector 157 Occ=0.000000D+00 E= 1.051967D+00
MO Center= 4.2D-02, 3.4D-01, -7.9D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -10.524631 8 C s 69 9.682567 3 C px
97 6.954573 4 C s 98 -4.201137 4 C px
39 3.908808 2 C s 155 -3.613866 6 C s
159 3.361740 6 C s 225 -3.267365 8 C s
222 3.165986 8 C px 14 2.956917 1 C s
Vector 158 Occ=0.000000D+00 E= 1.074136D+00
MO Center= 1.6D+00, 9.7D-01, -5.9D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.444281 3 C s 279 -7.769189 10 O s
14 -7.253516 1 C s 39 7.187657 2 C s
68 -7.060694 3 C s 250 -5.420419 9 O s
73 -5.343475 3 C px 44 -4.246038 2 C px
10 -4.036405 1 C s 283 3.985243 10 O s
Vector 159 Occ=0.000000D+00 E= 1.078771D+00
MO Center= 1.1D+00, 5.6D-01, 2.0D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.986455 2 C s 10 -10.193422 1 C s
72 9.664677 3 C s 155 9.695099 6 C s
130 -5.518641 5 C s 126 -5.299548 5 C s
44 -4.613503 2 C px 156 4.575170 6 C px
14 -4.425794 1 C s 68 -4.203290 3 C s
Vector 160 Occ=0.000000D+00 E= 1.082121D+00
MO Center= -2.3D-01, 1.2D+00, -2.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 9.833914 8 C s 72 -8.273982 3 C s
159 -7.569665 6 C s 39 6.961512 2 C s
70 -5.876290 3 C py 155 -5.891704 6 C s
73 -5.425187 3 C px 97 -5.135350 4 C s
130 4.927250 5 C s 10 -4.748239 1 C s
Vector 161 Occ=0.000000D+00 E= 1.096907D+00
MO Center= 1.2D+00, 9.7D-01, 1.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.951074 3 C s 130 -8.863014 5 C s
97 7.720410 4 C s 68 7.659815 3 C s
39 -6.822189 2 C s 70 5.728583 3 C py
126 -5.165242 5 C s 102 -5.116216 4 C px
40 -4.509521 2 C px 127 -4.333503 5 C px
Vector 162 Occ=0.000000D+00 E= 1.115301D+00
MO Center= 1.2D+00, 2.6D-01, -2.5D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.886930 6 C s 39 15.618499 2 C s
72 14.436606 3 C s 10 -13.370519 1 C s
130 -11.407645 5 C s 225 -10.766215 8 C s
68 -10.684307 3 C s 159 8.159854 6 C s
69 7.280863 3 C px 126 -6.679883 5 C s
Vector 163 Occ=0.000000D+00 E= 1.132710D+00
MO Center= 1.5D+00, 7.5D-01, -6.7D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.229006 3 C s 225 -8.439279 8 C s
279 -6.808658 10 O s 97 -6.412508 4 C s
130 -6.164032 5 C s 159 5.447561 6 C s
221 3.746513 8 C s 283 3.539917 10 O s
70 -3.487024 3 C py 68 3.350926 3 C s
Vector 164 Occ=0.000000D+00 E= 1.139816D+00
MO Center= 9.5D-01, 5.9D-01, -3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 13.405928 4 C s 126 -10.966937 5 C s
68 -8.690569 3 C s 10 -8.465254 1 C s
72 -6.649357 3 C s 155 6.210039 6 C s
98 -5.222751 4 C px 221 4.699556 8 C s
254 4.715693 9 O s 127 -4.050808 5 C px
Vector 165 Occ=0.000000D+00 E= 1.154019D+00
MO Center= 3.9D-01, 5.8D-01, 9.4D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -34.629246 4 C s 10 31.494792 1 C s
126 23.584669 5 C s 39 -23.314354 2 C s
155 -22.969465 6 C s 68 22.583931 3 C s
69 -12.834808 3 C px 14 -12.493273 1 C s
99 -11.965564 4 C py 156 -11.453198 6 C px
Vector 166 Occ=0.000000D+00 E= 1.163414D+00
MO Center= 5.3D-03, 4.2D-01, -1.6D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 29.938343 2 C s 155 28.715657 6 C s
68 -27.998773 3 C s 126 -26.543638 5 C s
97 25.722928 4 C s 10 -20.563857 1 C s
69 18.118371 3 C px 41 -12.863897 2 C py
99 12.485402 4 C py 156 12.295194 6 C px
Vector 167 Occ=0.000000D+00 E= 1.169501D+00
MO Center= 1.3D+00, 7.4D-02, -8.8D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.418419 2 C s 10 -9.463661 1 C s
72 -8.748924 3 C s 97 7.743358 4 C s
221 -7.654504 8 C s 69 7.174780 3 C px
130 6.132614 5 C s 98 -4.865768 4 C px
126 -4.690470 5 C s 41 -4.262881 2 C py
Vector 168 Occ=0.000000D+00 E= 1.172526D+00
MO Center= 3.7D-01, 6.9D-01, -9.4D-03, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 19.421282 5 C s 39 -13.541042 2 C s
68 13.187312 3 C s 97 -8.969265 4 C s
155 -7.940488 6 C s 98 7.730063 4 C px
10 6.576105 1 C s 127 6.022866 5 C px
156 -5.318056 6 C px 72 5.142959 3 C s
Vector 169 Occ=0.000000D+00 E= 1.192856D+00
MO Center= 3.7D-01, 6.1D-02, -1.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.564366 3 C s 130 -13.542435 5 C s
39 -11.319981 2 C s 126 9.969420 5 C s
68 9.408010 3 C s 221 -8.326669 8 C s
225 -5.394164 8 C s 10 5.317393 1 C s
41 5.218319 2 C py 132 -4.812312 5 C py
Vector 170 Occ=0.000000D+00 E= 1.202701D+00
MO Center= 6.8D-01, 8.2D-01, -2.8D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.759018 3 C s 10 15.159552 1 C s
155 -14.837402 6 C s 221 -10.860339 8 C s
222 7.623050 8 C px 43 -6.646908 2 C s
73 6.583649 3 C px 159 6.594550 6 C s
156 -6.347438 6 C px 69 5.992611 3 C px
Vector 171 Occ=0.000000D+00 E= 1.228679D+00
MO Center= 5.4D-01, 9.0D-01, -9.9D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.918995 3 C s 14 -11.395321 1 C s
225 -11.180838 8 C s 10 7.335510 1 C s
131 -6.784312 5 C px 159 6.311089 6 C s
130 -4.964116 5 C s 221 -4.764177 8 C s
250 -4.677697 9 O s 161 4.176155 6 C py
Vector 172 Occ=0.000000D+00 E= 1.239276D+00
MO Center= 1.7D+00, 2.5D-01, -1.9D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.090105 6 C s 126 -7.366303 5 C s
69 7.130094 3 C px 10 -6.224621 1 C s
221 -6.164877 8 C s 72 -5.912084 3 C s
97 5.929822 4 C s 14 5.804755 1 C s
222 4.923606 8 C px 156 4.364178 6 C px
Vector 173 Occ=0.000000D+00 E= 1.248127D+00
MO Center= 2.4D-01, 5.2D-01, -1.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.486551 3 C s 126 11.987615 5 C s
130 -11.361079 5 C s 221 -8.247733 8 C s
11 5.559197 1 C px 98 5.315065 4 C px
44 -5.136931 2 C px 40 5.010019 2 C px
15 -4.431081 1 C px 10 4.242157 1 C s
Vector 174 Occ=0.000000D+00 E= 1.272193D+00
MO Center= -3.7D-01, 9.9D-01, 1.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.202014 3 C s 159 10.803588 6 C s
11 -10.424212 1 C px 40 -9.663403 2 C px
39 9.003607 2 C s 43 -8.841103 2 C s
225 -8.675120 8 C s 130 8.519024 5 C s
15 8.126762 1 C px 72 -7.864603 3 C s
Vector 175 Occ=0.000000D+00 E= 1.287834D+00
MO Center= -6.3D-01, 8.1D-01, 1.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -8.981438 8 C s 39 8.698235 2 C s
126 8.123360 5 C s 225 -7.852983 8 C s
10 -7.786530 1 C s 159 6.794744 6 C s
69 6.446519 3 C px 130 -5.657858 5 C s
14 5.310892 1 C s 72 4.978744 3 C s
Vector 176 Occ=0.000000D+00 E= 1.292790D+00
MO Center= -4.8D-01, 4.9D-01, -2.6D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.444929 3 C s 130 -10.491902 5 C s
126 10.247836 5 C s 225 -7.266442 8 C s
68 -5.392415 3 C s 97 -4.819164 4 C s
159 3.443223 6 C s 155 -3.342063 6 C s
40 3.129344 2 C px 250 -3.110727 9 O s
Vector 177 Occ=0.000000D+00 E= 1.304551D+00
MO Center= 3.7D-01, 6.5D-01, -1.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.446133 3 C s 68 -9.465170 3 C s
155 -9.502776 6 C s 221 -9.092591 8 C s
159 7.447747 6 C s 14 -7.351977 1 C s
225 -7.353795 8 C s 39 7.077068 2 C s
250 6.031826 9 O s 43 -5.973046 2 C s
Vector 178 Occ=0.000000D+00 E= 1.317898D+00
MO Center= -8.4D-01, 1.0D+00, 2.7D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 15.532567 1 C s 14 -10.811584 1 C s
157 -7.264884 6 C py 72 7.196757 3 C s
126 -6.374767 5 C s 130 4.696975 5 C s
12 -4.493245 1 C py 97 -4.019390 4 C s
221 -3.845987 8 C s 70 -3.808339 3 C py
Vector 179 Occ=0.000000D+00 E= 1.332742D+00
MO Center= -2.3D-01, 7.8D-01, 5.5D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.390933 3 C s 72 -6.651831 3 C s
10 -5.659890 1 C s 14 4.856623 1 C s
225 4.546460 8 C s 157 4.204915 6 C py
99 -3.895237 4 C py 127 -3.461646 5 C px
159 -3.428845 6 C s 279 3.440130 10 O s
Vector 180 Occ=0.000000D+00 E= 1.340396D+00
MO Center= -6.4D-01, 2.0D-01, -1.5D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -11.189887 5 C s 97 10.818024 4 C s
68 5.001892 3 C s 132 -4.689122 5 C py
127 -4.590133 5 C px 98 -4.547972 4 C px
196 -4.554164 7 Cl s 39 -4.437795 2 C s
128 -3.532692 5 C py 160 3.364265 6 C px
Vector 181 Occ=0.000000D+00 E= 1.346365D+00
MO Center= -3.6D-01, 3.9D-01, 3.5D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.075827 4 C s 132 -5.941338 5 C py
196 -5.707383 7 Cl s 99 3.179885 4 C py
16 -3.110901 1 C py 128 -2.734612 5 C py
69 2.641785 3 C px 221 2.523013 8 C s
68 -2.402748 3 C s 73 2.390390 3 C px
Vector 182 Occ=0.000000D+00 E= 1.350726D+00
MO Center= -5.0D-01, 2.8D-01, 8.4D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 18.750403 5 C s 225 -8.515697 8 C s
72 8.230540 3 C s 68 -5.996802 3 C s
97 -6.003400 4 C s 132 -5.418854 5 C py
39 5.266483 2 C s 196 -5.125882 7 Cl s
98 4.832216 4 C px 130 -4.647561 5 C s
Vector 183 Occ=0.000000D+00 E= 1.368219D+00
MO Center= -2.2D-01, 4.6D-01, 7.4D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.471358 4 C s 68 -8.491900 3 C s
225 -6.697375 8 C s 159 5.464898 6 C s
127 -5.389957 5 C px 155 -4.510891 6 C s
126 -4.408233 5 C s 10 4.201957 1 C s
14 4.170298 1 C s 43 -3.963467 2 C s
Vector 184 Occ=0.000000D+00 E= 1.386676D+00
MO Center= -1.2D-01, 5.5D-01, -2.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -12.031383 3 C s 39 11.146972 2 C s
155 9.970194 6 C s 14 8.332921 1 C s
221 6.538549 8 C s 126 -6.279133 5 C s
69 5.213870 3 C px 97 4.543308 4 C s
103 4.498164 4 C py 321 3.844508 13 H s
Vector 185 Occ=0.000000D+00 E= 1.393567D+00
MO Center= -4.6D-01, 9.9D-01, -2.3D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 16.340278 4 C s 39 -11.232229 2 C s
155 -9.893636 6 C s 68 -8.564793 3 C s
10 7.800994 1 C s 221 5.605526 8 C s
127 -5.447172 5 C px 69 5.093860 3 C px
15 5.046239 1 C px 70 4.785503 3 C py
Vector 186 Occ=0.000000D+00 E= 1.414268D+00
MO Center= 6.4D-01, 7.8D-01, 1.7D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 9.477451 2 C px 39 -9.286112 2 C s
11 9.165726 1 C px 157 7.959865 6 C py
70 -7.666426 3 C py 127 -7.536227 5 C px
10 7.493176 1 C s 68 6.144570 3 C s
98 -5.917537 4 C px 221 -5.766840 8 C s
Vector 187 Occ=0.000000D+00 E= 1.423760D+00
MO Center= -3.5D-01, 1.3D+00, 2.3D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 23.498603 6 C s 126 -17.564413 5 C s
10 -16.292408 1 C s 130 12.589395 5 C s
68 -11.380889 3 C s 72 -11.180359 3 C s
97 10.107872 4 C s 12 6.325625 1 C py
225 6.221913 8 C s 41 -6.178981 2 C py
Vector 188 Occ=0.000000D+00 E= 1.442757D+00
MO Center= -2.5D-01, 6.5D-01, 5.4D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -19.591731 3 C s 39 19.460575 2 C s
97 17.168147 4 C s 10 -13.466413 1 C s
72 13.214668 3 C s 126 -12.969002 5 C s
130 -8.256794 5 C s 221 6.447446 8 C s
159 5.862914 6 C s 225 -5.697492 8 C s
Vector 189 Occ=0.000000D+00 E= 1.454996D+00
MO Center= 6.2D-01, 3.6D-01, 2.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 19.835350 3 C py 39 -14.281613 2 C s
97 13.745557 4 C s 99 10.616906 4 C py
126 -10.037828 5 C s 40 -8.291666 2 C px
157 -7.989286 6 C py 98 7.926780 4 C px
155 7.744997 6 C s 41 7.581653 2 C py
Vector 190 Occ=0.000000D+00 E= 1.472685D+00
MO Center= 7.6D-01, 4.9D-01, -2.3D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.748622 3 C s 225 -10.149308 8 C s
155 -8.411505 6 C s 68 -7.088486 3 C s
159 6.794181 6 C s 130 -6.737054 5 C s
221 -4.815042 8 C s 43 -4.751580 2 C s
160 4.215084 6 C px 235 4.072437 8 C dxx
Vector 191 Occ=0.000000D+00 E= 1.504475D+00
MO Center= 7.4D-02, 3.9D-01, 2.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -20.987828 4 C s 68 20.438026 3 C s
126 18.096354 5 C s 39 -17.325757 2 C s
10 15.995587 1 C s 155 -16.056450 6 C s
14 5.564170 1 C s 156 -4.115778 6 C px
128 3.956882 5 C py 222 3.785347 8 C px
Vector 192 Occ=0.000000D+00 E= 1.518083D+00
MO Center= -5.8D-01, 6.3D-01, -1.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -11.447624 6 C s 10 11.283481 1 C s
39 -10.311523 2 C s 72 8.395063 3 C s
126 7.745751 5 C s 97 -6.866794 4 C s
68 6.341714 3 C s 14 -5.613216 1 C s
98 4.421897 4 C px 127 3.513324 5 C px
Vector 193 Occ=0.000000D+00 E= 1.527563D+00
MO Center= -8.4D-01, 9.4D-01, 5.4D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.672783 1 C s 97 -13.748335 4 C s
130 -11.914732 5 C s 72 -10.320686 3 C s
10 -9.257562 1 C s 16 -8.836682 1 C py
74 -7.530100 3 C py 103 7.278878 4 C py
132 -6.751291 5 C py 68 6.448775 3 C s
Vector 194 Occ=0.000000D+00 E= 1.577259D+00
MO Center= 1.4D+00, 2.0D-01, -2.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.974553 3 C s 39 -11.564716 2 C s
10 8.376857 1 C s 14 -7.722085 1 C s
221 -7.197565 8 C s 126 6.870448 5 C s
97 -6.734376 4 C s 130 4.893637 5 C s
99 -4.819629 4 C py 155 -4.659897 6 C s
Vector 195 Occ=0.000000D+00 E= 1.594361D+00
MO Center= 1.3D+00, 1.1D+00, 1.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 7.327063 8 C s 130 5.978275 5 C s
72 -5.378351 3 C s 283 -4.853079 10 O s
225 4.452064 8 C s 69 3.547262 3 C px
235 -3.486119 8 C dxx 68 -3.303003 3 C s
217 -3.201394 8 C s 41 -2.906898 2 C py
Vector 196 Occ=0.000000D+00 E= 1.651932D+00
MO Center= 2.3D-01, 6.0D-01, -2.1D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.896902 3 C s 130 -9.291473 5 C s
225 -5.861551 8 C s 160 4.831536 6 C px
70 4.414887 3 C py 45 4.012757 2 C py
97 3.794630 4 C s 159 3.543917 6 C s
102 -3.241517 4 C px 99 3.122407 4 C py
Vector 197 Occ=0.000000D+00 E= 1.657314D+00
MO Center= 5.6D-01, 9.3D-01, -1.1D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.006269 3 C s 39 -7.066406 2 C s
10 6.033172 1 C s 68 5.602323 3 C s
130 -5.222840 5 C s 155 -3.566608 6 C s
41 3.501994 2 C py 126 3.391157 5 C s
69 -2.960525 3 C px 45 2.723843 2 C py
Vector 198 Occ=0.000000D+00 E= 1.669100D+00
MO Center= 5.7D-01, 4.7D-01, -7.3D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.744209 3 C s 130 -9.492151 5 C s
70 -4.572436 3 C py 221 -4.385930 8 C s
98 -4.051887 4 C px 40 4.011384 2 C px
45 3.611288 2 C py 157 3.488235 6 C py
127 -3.245038 5 C px 180 3.189606 7 Cl s
Vector 199 Occ=0.000000D+00 E= 1.696122D+00
MO Center= -2.6D-01, 2.2D-01, 4.4D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.014023 3 C s 14 -8.791486 1 C s
155 -6.887871 6 C s 68 6.434348 3 C s
103 -4.804132 4 C py 225 -4.678939 8 C s
99 -4.460938 4 C py 126 4.033119 5 C s
39 -3.895659 2 C s 321 -3.854127 13 H s
Vector 200 Occ=0.000000D+00 E= 1.754937D+00
MO Center= 1.2D+00, 9.4D-01, 1.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.794359 2 C s 68 -6.019470 3 C s
10 -4.472898 1 C s 155 4.367817 6 C s
72 4.198250 3 C s 196 -3.579628 7 Cl s
97 3.320932 4 C s 126 -3.040019 5 C s
41 -2.914738 2 C py 43 2.893654 2 C s
Vector 201 Occ=0.000000D+00 E= 1.792456D+00
MO Center= -1.5D+00, -1.7D+00, 5.4D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -14.773322 7 Cl s 180 14.591401 7 Cl s
97 8.816434 4 C s 155 7.845970 6 C s
132 -7.362538 5 C py 126 -7.233413 5 C s
43 6.058312 2 C s 209 -4.934280 7 Cl dyy
225 4.645254 8 C s 206 -4.605257 7 Cl dxx
Vector 202 Occ=0.000000D+00 E= 1.825404D+00
MO Center= -3.5D-01, -9.9D-02, 1.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.050123 3 C s 14 -3.647123 1 C s
170 -3.386716 6 C dxy 68 -3.243316 3 C s
141 2.749419 5 C dxy 112 2.626448 4 C dxy
97 2.571879 4 C s 127 -2.364644 5 C px
69 2.253234 3 C px 40 2.132271 2 C px
Vector 203 Occ=0.000000D+00 E= 1.863499D+00
MO Center= 2.3D+00, 2.0D-01, -2.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 2.940466 8 C dxx 250 -2.618029 9 O s
180 2.441105 7 Cl s 14 2.297787 1 C s
127 2.202179 5 C px 217 2.212911 8 C s
225 -2.146840 8 C s 238 2.092165 8 C dyy
155 2.064601 6 C s 82 -2.005193 3 C dxx
Vector 204 Occ=0.000000D+00 E= 1.913638D+00
MO Center= -1.9D-02, 4.8D-01, 4.4D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.581107 3 C py 10 4.931202 1 C s
155 -4.613883 6 C s 97 4.059806 4 C s
39 -3.659583 2 C s 12 -3.573408 1 C py
157 -3.468232 6 C py 83 3.292039 3 C dxy
99 2.775116 4 C py 170 2.532511 6 C dxy
Vector 205 Occ=0.000000D+00 E= 1.960884D+00
MO Center= -3.5D-01, 8.0D-01, 4.7D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.405215 2 C s 27 -3.748439 1 C dyy
320 -3.611153 13 H s 10 -3.503629 1 C s
114 3.309151 4 C dyy 169 3.208097 6 C dxx
11 -3.051835 1 C px 225 3.042483 8 C s
112 -2.988982 4 C dxy 330 -3.003151 14 H s
Vector 206 Occ=0.000000D+00 E= 1.974305D+00
MO Center= -6.4D-01, 5.5D-01, -1.1D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.729880 1 C s 196 4.982202 7 Cl s
25 4.805307 1 C dxy 54 4.545621 2 C dxy
14 4.116577 1 C s 180 -4.001097 7 Cl s
39 -3.850055 2 C s 170 3.409629 6 C dxy
72 -3.147866 3 C s 155 -2.490094 6 C s
Vector 207 Occ=0.000000D+00 E= 1.987401D+00
MO Center= -7.1D-01, 5.3D-04, 1.8D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -6.577297 7 Cl s 10 6.428835 1 C s
180 5.519454 7 Cl s 97 -5.336328 4 C s
126 5.219394 5 C s 155 -5.052942 6 C s
320 5.045940 13 H s 169 -4.712973 6 C dxx
72 4.479875 3 C s 114 -4.079595 4 C dyy
Vector 208 Occ=0.000000D+00 E= 2.018290D+00
MO Center= 3.7D-01, 7.7D-02, -1.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 4.368571 5 C dxy 112 4.178736 4 C dxy
68 4.084028 3 C s 320 3.824877 13 H s
111 -3.715691 4 C dxx 169 -3.549296 6 C dxx
330 3.377970 14 H s 72 3.345608 3 C s
85 3.341915 3 C dyy 93 -2.756063 4 C s
Vector 209 Occ=0.000000D+00 E= 2.035296D+00
MO Center= 1.8D+00, 6.6D-01, 2.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -4.103588 4 C s 68 4.069495 3 C s
126 3.713229 5 C s 180 3.538557 7 Cl s
196 -3.262356 7 Cl s 155 -2.891791 6 C s
225 2.814338 8 C s 159 -2.752541 6 C s
43 2.458976 2 C s 128 2.397319 5 C py
Vector 210 Occ=0.000000D+00 E= 2.102271D+00
MO Center= -3.3D-01, 2.6D-01, 6.6D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.266580 5 C s 155 -7.515997 6 C s
10 7.335723 1 C s 97 -6.137916 4 C s
39 -5.759127 2 C s 141 -5.786900 5 C dxy
72 5.348083 3 C s 35 -5.189179 2 C s
156 -5.087915 6 C px 330 -4.927785 14 H s
Vector 211 Occ=0.000000D+00 E= 2.148501D+00
MO Center= 1.2D+00, 6.4D-01, 1.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.589659 3 C s 54 5.350728 2 C dxy
112 -4.577119 4 C dxy 310 -4.577117 12 H s
39 -4.547709 2 C s 82 -4.479663 3 C dxx
25 3.673518 1 C dxy 320 -3.498776 13 H s
225 3.358741 8 C s 221 -3.272437 8 C s
Vector 212 Occ=0.000000D+00 E= 2.206949D+00
MO Center= 7.9D-01, 4.7D-01, -7.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.616445 3 C s 112 5.896412 4 C dxy
85 -5.316010 3 C dyy 6 -4.888481 1 C s
53 4.159035 2 C dxx 151 4.067156 6 C s
225 -3.898106 8 C s 320 3.752444 13 H s
27 -3.658123 1 C dyy 97 3.665245 4 C s
Vector 213 Occ=0.000000D+00 E= 2.254055D+00
MO Center= -7.6D-02, 7.5D-01, 2.9D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 11.081980 1 C dxy 300 10.804904 11 H s
10 9.162039 1 C s 54 8.179074 2 C dxy
310 -8.014155 12 H s 27 -7.506533 1 C dyy
169 7.230609 6 C dxx 330 -7.078705 14 H s
39 -6.881964 2 C s 6 -6.231107 1 C s
Vector 214 Occ=0.000000D+00 E= 2.261185D+00
MO Center= -2.0D+00, -2.3D+00, 5.8D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -2.123621 7 Cl pz 189 1.936513 7 Cl pz
195 1.244048 7 Cl pz 183 -0.755209 7 Cl pz
72 0.582538 3 C s 199 -0.549291 7 Cl pz
68 0.526376 3 C s 130 -0.458855 5 C s
144 -0.425023 5 C dyz 221 -0.408018 8 C s
Vector 215 Occ=0.000000D+00 E= 2.290239D+00
MO Center= 2.3D+00, 1.6D+00, 3.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 7.196407 15 H s 68 -4.406265 3 C s
279 -4.185518 10 O s 69 -3.830012 3 C px
222 -3.813605 8 C px 281 -3.658039 10 O py
280 3.092338 10 O px 14 -2.716552 1 C s
64 2.336316 3 C s 73 -2.255385 3 C px
Vector 216 Occ=0.000000D+00 E= 2.346987D+00
MO Center= -1.7D+00, -2.0D+00, 1.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 3.287794 10 O s 202 1.616830 7 Cl dxz
280 -1.322528 10 O px 72 1.298450 3 C s
25 -1.250505 1 C dxy 340 -1.191196 15 H s
310 1.183165 12 H s 54 -1.135593 2 C dxy
82 1.104367 3 C dxx 208 -1.065505 7 Cl dxz
Vector 217 Occ=0.000000D+00 E= 2.362476D+00
MO Center= 7.8D-01, 7.7D-02, 7.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 9.765938 10 O s 25 -3.938469 1 C dxy
280 -3.788108 10 O px 300 -3.579103 11 H s
310 3.470819 12 H s 54 -3.353129 2 C dxy
217 -3.241814 8 C s 340 -3.139405 15 H s
82 2.975279 3 C dxx 223 -2.945397 8 C py
Vector 218 Occ=0.000000D+00 E= 2.389801D+00
MO Center= 2.5D-01, -4.5D-01, 6.7D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 7.442655 10 O s 39 5.356281 2 C s
10 -4.929203 1 C s 310 4.933708 12 H s
56 -4.824835 2 C dyy 236 -3.834925 8 C dxy
25 -3.633231 1 C dxy 35 -3.530708 2 C s
300 -3.526761 11 H s 54 -3.396474 2 C dxy
Vector 219 Occ=0.000000D+00 E= 2.414086D+00
MO Center= -1.5D+00, -1.9D+00, 3.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -5.344628 5 C s 72 4.898188 3 C s
126 -4.585103 5 C s 39 3.331151 2 C s
236 -2.282787 8 C dxy 98 -2.246790 4 C px
169 -2.108894 6 C dxx 300 -2.099252 11 H s
330 2.011030 14 H s 56 -1.966515 2 C dyy
Vector 220 Occ=0.000000D+00 E= 2.442195D+00
MO Center= -1.3D-01, -4.9D-01, 2.0D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 5.010045 3 C dxy 236 4.938303 8 C dxy
10 4.904425 1 C s 300 4.768809 11 H s
25 4.644950 1 C dxy 310 -4.194391 12 H s
56 4.145708 2 C dyy 39 -3.928933 2 C s
27 -3.475056 1 C dyy 35 3.374598 2 C s
Vector 221 Occ=0.000000D+00 E= 2.479996D+00
MO Center= -2.0D+00, -2.3D+00, 4.8D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 1.724520 7 Cl dyz 210 -1.522102 7 Cl dyz
202 0.828772 7 Cl dxz 208 -0.732056 7 Cl dxz
144 -0.610800 5 C dyz 129 0.484327 5 C pz
72 -0.406989 3 C s 225 0.398370 8 C s
221 0.367715 8 C s 75 -0.306684 3 C pz
Vector 222 Occ=0.000000D+00 E= 2.566187D+00
MO Center= 2.5D+00, 8.0D-03, -3.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 11.076482 9 O s 217 -4.431208 8 C s
72 -4.331510 3 C s 223 4.330988 8 C py
252 3.656843 9 O py 225 3.591077 8 C s
39 3.526540 2 C s 251 -3.517529 9 O px
238 -3.276583 8 C dyy 283 -3.107407 10 O s
Vector 223 Occ=0.000000D+00 E= 2.573961D+00
MO Center= 2.4D+00, 7.9D-01, 3.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.885894 3 C s 14 -4.241407 1 C s
130 -4.090784 5 C s 44 -3.859109 2 C px
250 3.614974 9 O s 221 -3.395925 8 C s
235 -2.394642 8 C dxx 102 -2.281631 4 C px
340 -2.268992 15 H s 252 2.189029 9 O py
Vector 224 Occ=0.000000D+00 E= 2.610238D+00
MO Center= -8.4D-01, 9.2D-02, -1.4D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.358296 4 C s 126 -3.023974 5 C s
68 -2.150947 3 C s 250 1.932968 9 O s
72 -1.742883 3 C s 10 -1.709280 1 C s
39 1.676462 2 C s 180 1.384239 7 Cl s
196 1.166342 7 Cl s 169 -1.115405 6 C dxx
Vector 225 Occ=0.000000D+00 E= 2.622813D+00
MO Center= -1.6D+00, -1.7D+00, 3.0D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.390953 5 C s 155 -7.306643 6 C s
10 5.750717 1 C s 39 -4.225451 2 C s
180 -4.233507 7 Cl s 97 -4.073370 4 C s
68 4.038157 3 C s 169 3.743359 6 C dxx
330 -3.446963 14 H s 320 -2.763672 13 H s
Vector 226 Occ=0.000000D+00 E= 2.640404D+00
MO Center= -1.6D+00, -1.8D+00, 3.0D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.708528 4 C s 155 -5.886856 6 C s
127 -5.533082 5 C px 39 -3.191963 2 C s
10 3.140401 1 C s 70 3.025312 3 C py
98 -2.547553 4 C px 126 -2.384680 5 C s
112 2.293701 4 C dxy 68 -1.966642 3 C s
Vector 227 Occ=0.000000D+00 E= 2.716449D+00
MO Center= 2.0D+00, 1.4D+00, 2.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 2.561337 8 C s 97 2.486409 4 C s
279 -2.492473 10 O s 159 -2.416525 6 C s
14 -2.299023 1 C s 44 -2.173365 2 C px
235 1.784999 8 C dxx 73 -1.742612 3 C px
126 -1.691375 5 C s 222 -1.626263 8 C px
Vector 228 Occ=0.000000D+00 E= 2.769925D+00
MO Center= -1.3D+00, 5.4D-01, 1.6D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.242140 1 C pz 125 -1.158557 5 C pz
39 -0.954322 2 C s 221 0.932972 8 C s
5 -0.919841 1 C pz 72 -0.838743 3 C s
121 0.841296 5 C pz 126 0.798785 5 C s
173 -0.738109 6 C dyz 69 -0.718737 3 C px
Vector 229 Occ=0.000000D+00 E= 2.788412D+00
MO Center= -1.2D+00, 4.8D-01, 1.4D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.775497 1 C s 154 -1.379451 6 C pz
72 -1.197516 3 C s 150 1.003780 6 C pz
38 0.771532 2 C pz 44 0.757537 2 C px
279 0.760093 10 O s 73 0.732001 3 C px
283 -0.733239 10 O s 69 0.709804 3 C px
Vector 230 Occ=0.000000D+00 E= 2.813328D+00
MO Center= -9.3D-01, 5.1D-01, 8.6D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.896698 11 H s 14 3.316984 1 C s
69 3.080362 3 C px 27 -2.606840 1 C dyy
25 2.520288 1 C dxy 159 2.291284 6 C s
6 -2.204894 1 C s 130 -2.176503 5 C s
141 -2.157371 5 C dxy 143 -2.082792 5 C dyy
Vector 231 Occ=0.000000D+00 E= 2.841662D+00
MO Center= 7.3D-02, 6.5D-01, 8.3D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.052798 6 C s 300 2.061993 11 H s
320 -2.031064 13 H s 97 1.932977 4 C s
69 1.816240 3 C px 112 -1.773657 4 C dxy
221 -1.712148 8 C s 16 1.701940 1 C py
83 -1.668402 3 C dxy 310 1.634444 12 H s
Vector 232 Occ=0.000000D+00 E= 2.865922D+00
MO Center= 3.2D-01, 6.0D-01, -8.9D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -2.953054 3 C s 14 2.787569 1 C s
97 -1.489145 4 C s 221 1.362059 8 C s
283 -1.289155 10 O s 127 1.221022 5 C px
68 1.041334 3 C s 126 1.000031 5 C s
320 0.982002 13 H s 38 0.973047 2 C pz
Vector 233 Occ=0.000000D+00 E= 2.890482D+00
MO Center= -2.9D-01, 1.2D-01, -1.4D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 2.517915 5 C dxy 310 2.375679 12 H s
180 -2.352839 7 Cl s 191 -2.027054 7 Cl py
143 1.907210 5 C dyy 169 -1.916005 6 C dxx
41 -1.670835 2 C py 330 1.645472 14 H s
128 -1.383930 5 C py 225 1.346560 8 C s
Vector 234 Occ=0.000000D+00 E= 2.905157D+00
MO Center= 3.8D-01, 2.3D-01, -2.2D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.871080 5 C s 14 -3.256582 1 C s
141 -2.105041 5 C dxy 132 1.826760 5 C py
74 1.686785 3 C py 16 1.611828 1 C py
161 1.611219 6 C py 180 1.614958 7 Cl s
310 -1.569165 12 H s 191 1.531892 7 Cl py
Vector 235 Occ=0.000000D+00 E= 2.991425D+00
MO Center= -9.8D-01, 6.5D-01, 1.7D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 5.374807 14 H s 155 5.072385 6 C s
156 4.639910 6 C px 68 3.859781 3 C s
39 -3.656503 2 C s 69 -3.589569 3 C px
41 3.541858 2 C py 169 -2.952749 6 C dxx
310 -2.883247 12 H s 97 -2.815773 4 C s
Vector 236 Occ=0.000000D+00 E= 3.004906D+00
MO Center= -3.6D-01, -1.4D-01, -2.0D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.713321 4 C s 320 4.348437 13 H s
99 4.259318 4 C py 10 3.741602 1 C s
39 -3.638131 2 C s 126 -3.469992 5 C s
98 -3.148775 4 C px 93 -2.908148 4 C s
310 -2.921827 12 H s 128 -2.860750 5 C py
Vector 237 Occ=0.000000D+00 E= 3.026421D+00
MO Center= -3.6D-01, 4.3D-01, -1.0D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -3.494183 8 C s 10 3.354075 1 C s
130 -3.331853 5 C s 159 3.083496 6 C s
72 3.028493 3 C s 97 2.760379 4 C s
73 2.730711 3 C px 320 2.398555 13 H s
102 -2.287754 4 C px 14 2.257993 1 C s
Vector 238 Occ=0.000000D+00 E= 3.048589D+00
MO Center= -4.1D-01, 5.1D-01, 1.2D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.910806 5 C s 225 1.810899 8 C s
283 -1.740176 10 O s 72 -1.319205 3 C s
221 1.323960 8 C s 10 1.309679 1 C s
14 -1.171317 1 C s 279 1.043431 10 O s
320 0.929144 13 H s 155 -0.907374 6 C s
Vector 239 Occ=0.000000D+00 E= 3.087896D+00
MO Center= -3.2D-01, 6.1D-01, 3.2D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -1.784502 6 C s 126 1.643269 5 C s
320 -1.213969 13 H s 330 -1.198096 14 H s
156 -1.178094 6 C px 128 1.113092 5 C py
68 -1.095898 3 C s 10 1.077393 1 C s
112 -1.040374 4 C dxy 114 0.953026 4 C dyy
Vector 240 Occ=0.000000D+00 E= 3.123403D+00
MO Center= -6.4D-01, 5.6D-01, 9.0D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.937754 3 C pz 125 0.911863 5 C pz
38 -0.840174 2 C pz 154 -0.833600 6 C pz
28 -0.796860 1 C dyz 9 0.754554 1 C pz
96 -0.702926 4 C pz 84 -0.658200 3 C dxz
254 0.639022 9 O s 171 -0.631481 6 C dxz
Vector 241 Occ=0.000000D+00 E= 3.147669D+00
MO Center= 1.1D+00, 6.8D-01, 6.5D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 6.253474 10 O s 39 -4.071933 2 C s
126 3.931085 5 C s 283 -3.337535 10 O s
225 3.076664 8 C s 250 -2.570286 9 O s
97 -2.519002 4 C s 10 2.197731 1 C s
141 -2.144636 5 C dxy 68 2.121254 3 C s
Vector 242 Occ=0.000000D+00 E= 3.169430D+00
MO Center= 1.6D+00, 3.4D-02, -3.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 8.111559 9 O s 97 -5.707494 4 C s
225 3.387014 8 C s 126 3.170158 5 C s
68 3.025718 3 C s 69 -2.869301 3 C px
159 -2.800744 6 C s 254 -2.584464 9 O s
267 -2.289087 9 O dyy 43 2.266337 2 C s
Vector 243 Occ=0.000000D+00 E= 3.196724D+00
MO Center= -4.0D-01, 3.1D-01, -1.7D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.302136 5 C s 97 -4.173730 4 C s
69 -3.108095 3 C px 10 2.785971 1 C s
99 -2.783571 4 C py 250 -2.683012 9 O s
300 -2.616782 11 H s 68 2.343479 3 C s
221 2.256540 8 C s 56 -1.949248 2 C dyy
Vector 244 Occ=0.000000D+00 E= 3.208504D+00
MO Center= 8.3D-01, 6.5D-01, 5.3D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -3.826390 4 C s 72 3.735815 3 C s
279 -3.425968 10 O s 225 -3.130449 8 C s
10 2.985083 1 C s 283 2.543321 10 O s
39 -2.250414 2 C s 221 -2.207528 8 C s
127 2.157383 5 C px 159 2.165467 6 C s
Vector 245 Occ=0.000000D+00 E= 3.220424D+00
MO Center= -2.1D-01, 2.5D-01, -3.4D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.324057 6 C s 39 4.304008 2 C s
130 -4.189736 5 C s 97 3.781686 4 C s
10 -3.712935 1 C s 68 -3.234178 3 C s
72 2.519647 3 C s 132 -2.369041 5 C py
69 2.308799 3 C px 250 -2.205741 9 O s
Vector 246 Occ=0.000000D+00 E= 3.258168D+00
MO Center= 1.4D-02, 5.8D-01, -1.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.659345 5 C s 225 2.398965 8 C s
72 -2.297872 3 C s 97 -2.283842 4 C s
10 1.936381 1 C s 159 -1.665442 6 C s
14 -1.594861 1 C s 126 -1.489388 5 C s
279 1.324951 10 O s 155 1.244347 6 C s
Vector 247 Occ=0.000000D+00 E= 3.288523D+00
MO Center= -1.7D-01, 8.5D-01, 3.2D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.430842 3 C s 10 3.049690 1 C s
97 -2.767735 4 C s 279 1.838031 10 O s
130 1.781767 5 C s 126 -1.631868 5 C s
155 -1.448484 6 C s 310 -1.408315 12 H s
41 1.261947 2 C py 99 -1.267263 4 C py
Vector 248 Occ=0.000000D+00 E= 3.296582D+00
MO Center= -2.4D-01, 2.4D-01, -3.1D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.496367 1 C s 126 -1.791010 5 C s
279 1.538262 10 O s 157 -1.387878 6 C py
97 -1.335881 4 C s 250 -1.263654 9 O s
130 1.213597 5 C s 310 -1.105632 12 H s
68 1.029763 3 C s 12 -0.887646 1 C py
Vector 249 Occ=0.000000D+00 E= 3.317504D+00
MO Center= -2.6D-01, 4.5D-01, -3.0D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -3.079397 4 C s 10 3.052487 1 C s
68 2.824877 3 C s 72 2.328310 3 C s
221 -1.909681 8 C s 16 1.710324 1 C py
250 -1.662355 9 O s 14 -1.608518 1 C s
43 -1.459619 2 C s 225 -1.431637 8 C s
Vector 250 Occ=0.000000D+00 E= 3.336102D+00
MO Center= -7.5D-01, 4.8D-01, 1.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.484357 3 C s 97 -2.341937 4 C s
68 -2.201589 3 C s 39 2.159356 2 C s
10 2.096011 1 C s 279 -2.027542 10 O s
70 -1.895975 3 C py 14 -1.873202 1 C s
16 1.607203 1 C py 155 1.435132 6 C s
Vector 251 Occ=0.000000D+00 E= 3.340602D+00
MO Center= -6.9D-01, 8.0D-01, -4.4D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -6.542251 4 C s 10 6.445230 1 C s
130 5.697942 5 C s 72 -5.379687 3 C s
155 -3.970655 6 C s 156 -2.914450 6 C px
70 -2.874791 3 C py 68 2.416829 3 C s
128 2.308467 5 C py 15 2.288906 1 C px
Vector 252 Occ=0.000000D+00 E= 3.350011D+00
MO Center= -3.9D-01, 5.2D-01, -1.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.864048 1 C s 39 -6.031125 2 C s
72 4.694286 3 C s 68 -4.633633 3 C s
126 4.486387 5 C s 97 -3.560081 4 C s
330 -3.060684 14 H s 11 2.876814 1 C px
40 2.216926 2 C px 6 -2.178043 1 C s
Vector 253 Occ=0.000000D+00 E= 3.365092D+00
MO Center= 1.5D-01, 5.7D-01, -2.2D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.957199 2 C s 68 -7.636857 3 C s
155 6.635494 6 C s 10 -6.138392 1 C s
72 -5.164261 3 C s 126 -4.598826 5 C s
97 3.508559 4 C s 41 -3.481483 2 C py
12 3.047871 1 C py 99 2.770541 4 C py
Vector 254 Occ=0.000000D+00 E= 3.398270D+00
MO Center= -6.2D-01, 7.3D-01, -1.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.656675 3 C s 155 2.839968 6 C s
69 -2.550158 3 C px 160 2.529513 6 C px
156 2.513636 6 C px 330 2.322594 14 H s
130 -2.070940 5 C s 14 -1.978303 1 C s
41 1.867863 2 C py 331 1.759231 14 H s
Vector 255 Occ=0.000000D+00 E= 3.405911D+00
MO Center= -3.5D-02, 3.6D-01, -1.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -8.359848 2 C s 10 8.126413 1 C s
155 -7.919600 6 C s 68 6.697111 3 C s
12 -4.237521 1 C py 156 -4.094078 6 C px
126 4.045575 5 C s 221 -3.745240 8 C s
70 3.698004 3 C py 11 2.793915 1 C px
Vector 256 Occ=0.000000D+00 E= 3.435281D+00
MO Center= 5.4D-01, 4.4D-01, 7.1D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.227242 5 C s 97 -6.096649 4 C s
279 -6.067087 10 O s 155 -5.521430 6 C s
68 3.530478 3 C s 250 3.518245 9 O s
128 3.453598 5 C py 99 -3.359374 4 C py
221 -3.073779 8 C s 223 3.011378 8 C py
Vector 257 Occ=0.000000D+00 E= 3.438520D+00
MO Center= 2.1D-01, 5.3D-01, -2.5D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.785648 2 C s 10 -3.734813 1 C s
68 -2.753664 3 C s 155 1.846406 6 C s
250 -1.715903 9 O s 70 -1.399074 3 C py
41 -1.331981 2 C py 12 1.277296 1 C py
71 1.244927 3 C pz 35 -1.235237 2 C s
Vector 258 Occ=0.000000D+00 E= 3.451187D+00
MO Center= 8.2D-02, 6.0D-01, -3.1D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 2.867584 10 O s 14 2.605285 1 C s
25 -1.941535 1 C dxy 99 1.885186 4 C py
70 1.855213 3 C py 69 1.767811 3 C px
97 1.705509 4 C s 221 -1.519738 8 C s
130 -1.489613 5 C s 54 -1.432583 2 C dxy
Vector 259 Occ=0.000000D+00 E= 3.474490D+00
MO Center= -1.7D-01, 9.8D-01, -4.2D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.033957 3 C s 14 4.822775 1 C s
97 -4.719335 4 C s 126 4.717159 5 C s
155 -4.698041 6 C s 12 -3.836909 1 C py
10 3.678795 1 C s 156 -3.243117 6 C px
72 -2.952456 3 C s 132 -2.935625 5 C py
Vector 260 Occ=0.000000D+00 E= 3.502020D+00
MO Center= -4.2D-01, 4.9D-01, 2.5D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.360811 3 C s 155 -6.153031 6 C s
130 -6.091651 5 C s 10 5.654187 1 C s
68 4.272951 3 C s 126 4.105704 5 C s
225 -3.504034 8 C s 41 3.343598 2 C py
97 -2.772560 4 C s 12 -2.715780 1 C py
Vector 261 Occ=0.000000D+00 E= 3.531212D+00
MO Center= 4.4D-02, 3.9D-01, -3.6D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.438992 5 C s 221 -6.066761 8 C s
155 -5.752077 6 C s 68 4.391315 3 C s
128 3.391527 5 C py 97 -3.346484 4 C s
156 -2.508854 6 C px 98 2.465775 4 C px
10 2.167916 1 C s 310 -2.164855 12 H s
Vector 262 Occ=0.000000D+00 E= 3.544210D+00
MO Center= -8.2D-01, 8.6D-01, 1.9D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.994080 3 C s 221 1.702360 8 C s
279 -1.593331 10 O s 10 1.562793 1 C s
130 -1.545567 5 C s 225 -1.313241 8 C s
39 -1.200219 2 C s 54 -1.132693 2 C dxy
69 -1.073659 3 C px 40 1.033555 2 C px
Vector 263 Occ=0.000000D+00 E= 3.557092D+00
MO Center= -6.1D-01, 4.2D-01, 1.7D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.116807 2 C s 69 2.779114 3 C px
97 2.315423 4 C s 10 -2.238453 1 C s
221 -1.914201 8 C s 250 -1.765413 9 O s
279 1.617957 10 O s 68 -1.446216 3 C s
222 1.421599 8 C px 223 -1.389556 8 C py
Vector 264 Occ=0.000000D+00 E= 3.564468D+00
MO Center= -1.9D-02, 6.6D-01, 1.5D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.942942 3 C s 97 -3.105981 4 C s
10 2.922062 1 C s 68 2.539676 3 C s
130 -2.476775 5 C s 69 -2.387761 3 C px
279 -2.229321 10 O s 39 -2.072486 2 C s
250 1.947433 9 O s 40 1.749857 2 C px
Vector 265 Occ=0.000000D+00 E= 3.578087D+00
MO Center= -4.4D-01, 3.8D-01, 3.8D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.151605 4 C s 68 -4.200161 3 C s
39 2.915842 2 C s 69 2.689290 3 C px
99 2.617522 4 C py 330 2.516241 14 H s
320 1.839372 13 H s 159 1.820898 6 C s
169 -1.722615 6 C dxx 73 1.703640 3 C px
Vector 266 Occ=0.000000D+00 E= 3.605980D+00
MO Center= -2.8D-01, 1.9D-01, 1.2D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.300010 2 C s 69 3.979859 3 C px
68 -3.832185 3 C s 10 -3.300807 1 C s
97 3.306844 4 C s 126 -2.732618 5 C s
221 -2.536891 8 C s 41 -2.024539 2 C py
99 1.971886 4 C py 330 1.868574 14 H s
Vector 267 Occ=0.000000D+00 E= 3.610105D+00
MO Center= 1.7D-01, 8.4D-01, -2.2D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.125938 2 C s 126 -8.615102 5 C s
68 -8.462951 3 C s 10 -8.348409 1 C s
97 7.250628 4 C s 155 7.086624 6 C s
69 7.013197 3 C px 41 -4.675052 2 C py
300 -4.520251 11 H s 221 -4.165729 8 C s
Vector 268 Occ=0.000000D+00 E= 3.652133D+00
MO Center= 1.0D+00, 6.5D-01, -2.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.076490 3 C s 225 -4.420611 8 C s
10 -3.761320 1 C s 69 3.773229 3 C px
155 3.581967 6 C s 159 3.510956 6 C s
222 3.137535 8 C px 39 3.031672 2 C s
130 -2.978925 5 C s 82 2.720185 3 C dxx
Vector 269 Occ=0.000000D+00 E= 3.683239D+00
MO Center= -4.0D-01, 5.6D-01, 4.9D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.311164 6 C s 221 -3.597840 8 C s
126 -3.396131 5 C s 69 2.639956 3 C px
10 -2.542619 1 C s 225 2.336706 8 C s
53 -2.048855 2 C dxx 111 -1.928259 4 C dxx
12 1.910360 1 C py 127 1.914309 5 C px
Vector 270 Occ=0.000000D+00 E= 3.695564D+00
MO Center= -1.2D-01, 3.9D-01, -2.8D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -3.646871 6 C s 39 -3.623792 2 C s
10 3.517272 1 C s 69 -2.814157 3 C px
126 2.639755 5 C s 84 2.096025 3 C dxz
320 -2.053055 13 H s 93 1.902277 4 C s
98 1.683087 4 C px 111 1.679360 4 C dxx
Vector 271 Occ=0.000000D+00 E= 3.727602D+00
MO Center= -1.0D-01, 7.6D-01, 3.3D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 3.190199 8 C s 69 2.747100 3 C px
159 -2.410421 6 C s 68 -2.077847 3 C s
43 1.753691 2 C s 130 -1.742672 5 C s
15 -1.717831 1 C px 99 1.632851 4 C py
41 -1.604733 2 C py 44 -1.479711 2 C px
Vector 272 Occ=0.000000D+00 E= 3.734723D+00
MO Center= -7.5D-01, 7.2D-01, 1.3D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -7.561317 3 C s 39 7.391371 2 C s
155 7.370632 6 C s 97 6.826281 4 C s
126 -6.609218 5 C s 10 -5.729349 1 C s
14 -4.709750 1 C s 41 -4.583332 2 C py
69 3.816384 3 C px 130 3.634000 5 C s
Vector 273 Occ=0.000000D+00 E= 3.754982D+00
MO Center= 3.0D-01, 5.7D-01, -5.4D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.838173 3 C py 279 3.364204 10 O s
250 -3.203466 9 O s 97 2.919508 4 C s
310 2.910104 12 H s 39 -2.758360 2 C s
300 -2.757291 11 H s 14 2.664892 1 C s
56 -2.589809 2 C dyy 35 -2.332995 2 C s
Vector 274 Occ=0.000000D+00 E= 3.780089D+00
MO Center= 6.1D-01, 4.8D-01, -2.8D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.813604 1 C s 72 -3.859879 3 C s
44 2.878174 2 C px 68 2.711475 3 C s
221 -2.500521 8 C s 56 -2.251093 2 C dyy
225 -2.252129 8 C s 159 1.992040 6 C s
127 -1.806739 5 C px 35 -1.772686 2 C s
Vector 275 Occ=0.000000D+00 E= 3.810344D+00
MO Center= 1.9D+00, 2.0D+00, 6.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.509317 6 C s 39 3.460292 2 C s
69 3.428540 3 C px 126 -2.950553 5 C s
10 -2.856718 1 C s 97 2.723139 4 C s
41 -2.588772 2 C py 68 -2.111769 3 C s
221 -1.895881 8 C s 98 -1.642523 4 C px
Vector 276 Occ=0.000000D+00 E= 3.878691D+00
MO Center= 4.1D-01, 6.1D-01, -7.7D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.896282 4 C s 126 -12.370247 5 C s
155 9.927237 6 C s 68 -9.401756 3 C s
10 -8.618584 1 C s 25 7.143110 1 C dxy
39 6.910089 2 C s 54 5.164055 2 C dxy
156 4.790244 6 C px 300 4.486353 11 H s
Vector 277 Occ=0.000000D+00 E= 3.930952D+00
MO Center= -1.3D+00, 1.3D+00, 4.1D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.977423 3 C s 126 7.851736 5 C s
97 -7.006390 4 C s 39 -6.491430 2 C s
155 -5.854306 6 C s 10 4.825307 1 C s
25 -4.570241 1 C dxy 54 -3.470327 2 C dxy
156 -2.540773 6 C px 69 -2.483977 3 C px
Vector 278 Occ=0.000000D+00 E= 3.939754D+00
MO Center= -3.0D-02, 7.9D-01, -2.3D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -9.706872 3 C s 39 9.474968 2 C s
126 -8.309264 5 C s 155 6.471628 6 C s
97 5.946065 4 C s 10 -5.493180 1 C s
25 4.902165 1 C dxy 41 -3.838416 2 C py
112 -3.690846 4 C dxy 141 -3.284238 5 C dxy
Vector 279 Occ=0.000000D+00 E= 3.951714D+00
MO Center= -3.6D-01, 6.7D-01, 1.5D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -7.309026 5 C s 97 7.267789 4 C s
68 -5.800835 3 C s 155 4.674423 6 C s
10 -4.577772 1 C s 54 4.452800 2 C dxy
39 4.169669 2 C s 83 -3.901607 3 C dxy
25 3.544481 1 C dxy 99 3.278652 4 C py
Vector 280 Occ=0.000000D+00 E= 3.978787D+00
MO Center= -1.3D+00, 4.6D-01, 1.8D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 1.300877 8 C s 83 -1.164223 3 C dxy
68 -1.103781 3 C s 14 -1.056087 1 C s
39 0.989128 2 C s 225 0.940857 8 C s
126 -0.797368 5 C s 335 -0.757353 14 H pz
171 0.743075 6 C dxz 159 -0.719801 6 C s
Vector 281 Occ=0.000000D+00 E= 3.985929D+00
MO Center= 4.2D-01, -1.5D-02, -4.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.504258 2 C s 10 -1.887052 1 C s
126 -1.812541 5 C s 68 -1.579471 3 C s
130 -1.576913 5 C s 97 1.382703 4 C s
83 -1.207129 3 C dxy 72 1.123306 3 C s
155 1.021139 6 C s 40 -0.932022 2 C px
Vector 282 Occ=0.000000D+00 E= 3.997546D+00
MO Center= -8.3D-01, 1.6D+00, -6.1D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -0.979902 8 C s 83 0.964900 3 C dxy
56 0.778812 2 C dyy 315 -0.710918 12 H pz
305 0.689562 11 H pz 318 0.685008 12 H pz
308 -0.672847 11 H pz 57 -0.628342 2 C dyz
155 0.608781 6 C s 28 0.601785 1 C dyz
Vector 283 Occ=0.000000D+00 E= 4.037684D+00
MO Center= -1.8D-01, 6.8D-01, 7.9D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.436941 3 C s 39 -4.082639 2 C s
97 -3.522417 4 C s 72 -3.318311 3 C s
155 3.284083 6 C s 54 3.135506 2 C dxy
225 2.788311 8 C s 151 -2.328702 6 C s
112 -2.284110 4 C dxy 310 -2.177393 12 H s
Vector 284 Occ=0.000000D+00 E= 4.072046D+00
MO Center= 9.9D-03, 8.7D-01, 9.7D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.173579 4 C s 320 3.560220 13 H s
68 -3.478171 3 C s 112 3.441027 4 C dxy
82 3.338570 3 C dxx 14 -3.317833 1 C s
114 -3.147895 4 C dyy 93 -3.129315 4 C s
83 2.783856 3 C dxy 72 2.428024 3 C s
Vector 285 Occ=0.000000D+00 E= 4.083002D+00
MO Center= -6.4D-01, 1.0D+00, 4.5D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -11.698089 6 C s 10 11.377145 1 C s
97 -10.873360 4 C s 126 10.406805 5 C s
68 8.722002 3 C s 39 -5.300281 2 C s
300 4.904708 11 H s 6 -4.658089 1 C s
156 -4.021489 6 C px 27 -3.912900 1 C dyy
Vector 286 Occ=0.000000D+00 E= 4.097396D+00
MO Center= -4.0D-02, 3.8D-01, 2.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -6.518329 3 C s 39 6.158627 2 C s
155 5.677893 6 C s 169 -5.439483 6 C dxx
330 5.006457 14 H s 10 -4.837268 1 C s
151 -3.719229 6 C s 56 -3.434685 2 C dyy
300 -3.095494 11 H s 64 3.049820 3 C s
Vector 287 Occ=0.000000D+00 E= 4.114759D+00
MO Center= -3.7D-01, 9.3D-01, 1.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.136043 2 C s 10 -7.213362 1 C s
310 4.573866 12 H s 35 -3.810797 2 C s
56 -3.557020 2 C dyy 155 3.163365 6 C s
330 -3.145593 14 H s 72 -2.875294 3 C s
41 -2.849100 2 C py 126 -2.598366 5 C s
Vector 288 Occ=0.000000D+00 E= 4.148803D+00
MO Center= -5.3D-01, 7.7D-01, 8.2D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.925327 5 C s 93 4.107389 4 C s
155 -4.086570 6 C s 320 -3.857777 13 H s
35 3.615162 2 C s 82 -3.582186 3 C dxx
111 3.557446 4 C dxx 114 3.550556 4 C dyy
122 -3.400757 5 C s 56 3.378346 2 C dyy
Vector 289 Occ=0.000000D+00 E= 4.173211D+00
MO Center= 4.9D-01, 6.2D-01, 1.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.382032 1 C s 39 -5.323052 2 C s
72 4.329191 3 C s 70 3.792254 3 C py
82 3.707565 3 C dxx 126 3.630933 5 C s
98 3.591844 4 C px 155 -2.827470 6 C s
112 2.417562 4 C dxy 99 2.375940 4 C py
Vector 290 Occ=0.000000D+00 E= 4.192968D+00
MO Center= 3.5D-01, 1.0D+00, 2.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.768681 3 C s 169 -3.557094 6 C dxx
330 3.468713 14 H s 155 -2.812960 6 C s
14 -2.555254 1 C s 39 2.524576 2 C s
141 2.340449 5 C dxy 143 2.019988 5 C dyy
99 -1.836009 4 C py 112 1.808210 4 C dxy
Vector 291 Occ=0.000000D+00 E= 4.218552D+00
MO Center= 1.2D+00, 1.5D+00, 3.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.396417 3 C s 130 -4.804417 5 C s
6 -2.715172 1 C s 126 2.654727 5 C s
310 -2.617151 12 H s 68 -2.573953 3 C s
93 2.558319 4 C s 320 -2.554443 13 H s
114 2.512275 4 C dyy 112 -2.311141 4 C dxy
Vector 292 Occ=0.000000D+00 E= 4.279687D+00
MO Center= -2.0D+00, 7.0D-01, 5.5D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 5.506289 6 C py 12 3.934813 1 C py
126 3.743335 5 C s 11 3.608914 1 C px
127 -3.418951 5 C px 128 3.244255 5 C py
40 3.127097 2 C px 10 -2.950426 1 C s
99 -2.760642 4 C py 6 2.690837 1 C s
Vector 293 Occ=0.000000D+00 E= 4.316293D+00
MO Center= -2.2D-01, 1.3D+00, 2.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.052800 1 C s 39 -5.077754 2 C s
25 -4.654573 1 C dxy 130 3.907422 5 C s
40 3.744586 2 C px 11 3.512026 1 C px
54 -3.402165 2 C dxy 225 3.132323 8 C s
172 2.910514 6 C dyy 14 -2.828193 1 C s
Vector 294 Occ=0.000000D+00 E= 4.357490D+00
MO Center= -1.4D-01, 1.3D+00, 6.9D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.478577 2 C s 310 -5.191807 12 H s
25 5.127498 1 C dxy 54 4.745959 2 C dxy
300 4.656656 11 H s 130 -4.406834 5 C s
68 -4.336158 3 C s 14 3.999892 1 C s
70 -3.934322 3 C py 56 3.808579 2 C dyy
Vector 295 Occ=0.000000D+00 E= 4.394879D+00
MO Center= -1.5D-01, -4.4D-02, -2.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 7.092614 3 C py 40 -5.663399 2 C px
98 5.291685 4 C px 127 5.312001 5 C px
157 -4.685108 6 C py 99 4.149121 4 C py
11 -3.858538 1 C px 68 -3.001954 3 C s
126 2.969385 5 C s 72 -2.833603 3 C s
Vector 296 Occ=0.000000D+00 E= 4.476708D+00
MO Center= -2.3D-01, 1.7D-01, -9.4D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.527036 1 C s 85 4.487894 3 C dyy
172 -4.331634 6 C dyy 112 -3.974431 4 C dxy
141 -3.938542 5 C dxy 53 -3.867027 2 C dxx
35 -3.812385 2 C s 64 3.800937 3 C s
24 3.601592 1 C dxx 140 3.505400 5 C dxx
Vector 297 Occ=0.000000D+00 E= 4.536497D+00
MO Center= -6.2D-02, 4.5D-01, -7.3D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.160544 3 C s 39 -7.241173 2 C s
97 -7.003451 4 C s 112 6.290627 4 C dxy
330 -5.759383 14 H s 72 -4.942926 3 C s
85 -4.779136 3 C dyy 169 4.753179 6 C dxx
300 4.241091 11 H s 221 3.973809 8 C s
Vector 298 Occ=0.000000D+00 E= 4.601170D+00
MO Center= -1.8D+00, -1.9D+00, 4.2D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 11.746544 7 Cl s 196 -8.522144 7 Cl s
155 6.636672 6 C s 179 6.332796 7 Cl s
97 5.865852 4 C s 126 -5.830520 5 C s
68 -4.720361 3 C s 206 -4.503662 7 Cl dxx
209 -4.483001 7 Cl dyy 211 -4.422868 7 Cl dzz
Vector 299 Occ=0.000000D+00 E= 4.673430D+00
MO Center= -9.5D-01, 1.2D+00, 7.1D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.877993 2 C s 320 2.633275 13 H s
155 2.055360 6 C s 10 2.029223 1 C s
72 -1.979582 3 C s 300 -1.924180 11 H s
97 -1.886828 4 C s 112 1.844344 4 C dxy
126 -1.621046 5 C s 301 -1.605032 11 H s
Vector 300 Occ=0.000000D+00 E= 4.805694D+00
MO Center= -5.1D-01, 3.6D-01, -3.4D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 3.018505 7 Cl s 68 2.916264 3 C s
72 2.694533 3 C s 155 -2.695563 6 C s
310 -2.695316 12 H s 330 2.384607 14 H s
112 2.148923 4 C dxy 56 2.010879 2 C dyy
169 -1.964758 6 C dxx 130 -1.946186 5 C s
Vector 301 Occ=0.000000D+00 E= 4.926020D+00
MO Center= -4.9D-01, 6.1D-01, -1.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.422170 4 C dxy 225 -2.316904 8 C s
97 -2.247593 4 C s 320 2.141334 13 H s
25 -2.017843 1 C dxy 155 -1.953537 6 C s
180 1.905262 7 Cl s 73 1.881902 3 C px
10 1.669574 1 C s 141 1.663881 5 C dxy
Vector 302 Occ=0.000000D+00 E= 5.011786D+00
MO Center= 2.8D+00, 1.7D+00, 3.5D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.274268 3 C s 14 -5.311765 1 C s
44 -3.322964 2 C px 130 -2.835188 5 C s
102 -1.823341 4 C px 15 -1.778029 1 C px
103 -1.775137 4 C py 131 -1.704989 5 C px
278 -1.357451 10 O pz 159 -1.193780 6 C s
Vector 303 Occ=0.000000D+00 E= 5.058777D+00
MO Center= 1.5D+00, -2.0D-01, -3.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.244728 5 C s 72 -2.510891 3 C s
102 2.092769 4 C px 39 1.533283 2 C s
10 -1.439801 1 C s 249 -1.127919 9 O pz
155 1.067046 6 C s 123 -0.984492 5 C px
151 -0.984132 6 C s 73 -0.953854 3 C px
Vector 304 Occ=0.000000D+00 E= 5.079365D+00
MO Center= -1.3D-02, 1.6D-01, -1.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.755773 3 C s 130 -3.076560 5 C s
14 -2.309739 1 C s 225 -2.142529 8 C s
160 1.960333 6 C px 221 -1.955774 8 C s
151 -1.605584 6 C s 152 -1.456732 6 C px
131 -1.373946 5 C px 97 1.263950 4 C s
Vector 305 Occ=0.000000D+00 E= 5.089074D+00
MO Center= 3.9D-01, 4.3D-01, -4.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -2.326118 5 C s 83 2.277584 3 C dxy
72 1.887753 3 C s 132 -1.696287 5 C py
35 1.623828 2 C s 66 -1.600445 3 C py
45 1.581374 2 C py 95 -1.553921 4 C py
37 -1.452554 2 C py 70 -1.290656 3 C py
Vector 306 Occ=0.000000D+00 E= 5.166032D+00
MO Center= -1.2D+00, 1.6D+00, 6.9D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 4.565807 1 C dxy 169 3.858807 6 C dxx
54 3.829075 2 C dxy 300 3.615984 11 H s
27 -3.369343 1 C dyy 330 -2.975614 14 H s
6 -2.926742 1 C s 56 2.905573 2 C dyy
97 2.915729 4 C s 310 -2.832067 12 H s
Vector 307 Occ=0.000000D+00 E= 5.264436D+00
MO Center= 1.6D-01, 2.7D-01, -1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.570636 5 C s 170 -2.280562 6 C dxy
153 -2.251907 6 C py 123 2.228439 5 C px
94 2.062839 4 C px 66 2.010046 3 C py
72 -1.878048 3 C s 36 -1.841986 2 C px
7 -1.755095 1 C px 54 1.653987 2 C dxy
Vector 308 Occ=0.000000D+00 E= 5.303402D+00
MO Center= 1.7D+00, 1.4D-01, -3.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 4.093182 3 C dxy 130 2.215979 5 C s
56 2.202083 2 C dyy 72 -1.967062 3 C s
66 -1.901631 3 C py 222 1.860377 8 C px
69 1.780199 3 C px 236 1.775138 8 C dxy
36 1.724434 2 C px 68 1.622375 3 C s
Vector 309 Occ=0.000000D+00 E= 5.608176D+00
MO Center= 2.6D+00, 1.5D+00, 3.1D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 1.787282 10 O px 72 1.761266 3 C s
221 -1.753367 8 C s 130 -1.666765 5 C s
250 -1.538032 9 O s 238 1.401842 8 C dyy
85 -1.315960 3 C dyy 68 1.261700 3 C s
222 1.256434 8 C px 223 -1.170755 8 C py
Vector 310 Occ=0.000000D+00 E= 6.019496D+00
MO Center= 2.6D+00, 1.2D+00, 1.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.797992 3 C s 14 -1.936750 1 C s
218 1.646391 8 C px 112 1.564415 4 C dxy
221 -1.445997 8 C s 277 1.407605 10 O py
82 1.364490 3 C dxx 85 -1.342770 3 C dyy
54 -1.309507 2 C dxy 39 -1.297975 2 C s
Vector 311 Occ=0.000000D+00 E= 6.371432D+00
MO Center= 2.7D+00, 3.9D-01, -2.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
236 2.505843 8 C dxy 219 2.377586 8 C py
97 2.347690 4 C s 217 -1.687506 8 C s
248 1.678813 9 O py 250 1.383140 9 O s
70 1.264081 3 C py 220 1.165170 8 C pz
237 1.134302 8 C dxz 93 -1.116490 4 C s
Vector 312 Occ=0.000000D+00 E= 6.785493D+00
MO Center= 2.9D+00, 1.2D-01, -3.5D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.356327 3 C py 260 -1.351277 9 O dxz
39 -1.125246 2 C s 262 -0.777740 9 O dyz
98 0.726941 4 C px 266 0.696284 9 O dxz
14 -0.638512 1 C s 130 0.638450 5 C s
225 0.570691 8 C s 291 -0.543885 10 O dyz
Vector 313 Occ=0.000000D+00 E= 6.859604D+00
MO Center= 2.8D+00, 1.4D+00, 2.3D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
289 1.525320 10 O dxz 70 -1.254307 3 C py
97 -1.004715 4 C s 40 0.939898 2 C px
39 0.890155 2 C s 295 -0.885115 10 O dxz
288 -0.852610 10 O dxy 130 -0.846952 5 C s
294 0.562422 10 O dxy 45 0.534354 2 C py
Vector 314 Occ=0.000000D+00 E= 6.880172D+00
MO Center= 2.9D+00, -2.0D-01, -5.0D-01, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.079950 3 C s 236 -1.183321 8 C dxy
14 -1.161308 1 C s 259 -1.154276 9 O dxy
127 -0.998320 5 C px 223 -0.962819 8 C py
126 -0.936263 5 C s 279 0.913477 10 O s
250 -0.875719 9 O s 98 -0.863098 4 C px
Vector 315 Occ=0.000000D+00 E= 6.972108D+00
MO Center= 2.9D+00, 1.3D+00, 1.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 1.025339 10 O dyz 97 -0.889005 4 C s
72 -0.874083 3 C s 70 -0.814104 3 C py
290 -0.741640 10 O dyy 297 -0.721052 10 O dyz
225 0.696143 8 C s 292 0.677421 10 O dzz
54 -0.618725 2 C dxy 159 -0.616952 6 C s
Vector 316 Occ=0.000000D+00 E= 7.085202D+00
MO Center= 2.9D+00, 5.0D-02, -3.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 0.973064 9 O dxz 262 -0.908719 9 O dyz
72 -0.801981 3 C s 85 0.792191 3 C dyy
266 -0.762003 9 O dxz 268 0.730422 9 O dyz
69 -0.700734 3 C px 289 -0.667559 10 O dxz
112 -0.636391 4 C dxy 261 0.599140 9 O dyy
Vector 317 Occ=0.000000D+00 E= 7.174595D+00
MO Center= 2.8D+00, 1.1D+00, 8.4D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 2.962566 10 O s 236 2.129671 8 C dxy
223 -1.716280 8 C py 83 1.680348 3 C dxy
280 -1.371444 10 O px 217 -1.063946 8 C s
254 -0.997624 9 O s 340 -0.983879 15 H s
250 -0.929041 9 O s 298 -0.897427 10 O dzz
Vector 318 Occ=0.000000D+00 E= 7.229887D+00
MO Center= 2.9D+00, 5.8D-01, -1.4D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.411937 9 O s 279 -2.756157 10 O s
223 1.893346 8 C py 236 1.748461 8 C dxy
83 1.382814 3 C dxy 252 1.298261 9 O py
221 1.119174 8 C s 291 1.026569 10 O dyz
283 -0.990045 10 O s 262 -0.951014 9 O dyz
Vector 319 Occ=0.000000D+00 E= 7.306640D+00
MO Center= 2.9D+00, 5.6D-01, -1.5D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 3.612442 10 O s 250 2.560736 9 O s
72 -2.503720 3 C s 238 -2.112242 8 C dyy
340 -1.910612 15 H s 280 -1.788828 10 O px
14 1.733820 1 C s 69 1.604800 3 C px
283 -1.448147 10 O s 251 -1.401098 9 O px
Vector 320 Occ=0.000000D+00 E= 7.394794D+00
MO Center= 2.9D+00, 1.0D+00, 5.2D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.630815 9 O s 68 -2.883572 3 C s
235 -2.788222 8 C dxx 279 2.746044 10 O s
225 2.704686 8 C s 39 2.580579 2 C s
217 -2.402517 8 C s 238 -1.917662 8 C dyy
159 -1.888381 6 C s 97 1.813662 4 C s
Vector 321 Occ=0.000000D+00 E= 7.484541D+00
MO Center= 2.9D+00, 1.4D+00, 2.2D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 1.803610 15 H s 294 1.632798 10 O dxy
225 1.603459 8 C s 279 -1.556880 10 O s
288 -1.492371 10 O dxy 130 1.450957 5 C s
222 -1.428731 8 C px 159 -1.412566 6 C s
72 -1.402706 3 C s 69 -1.240819 3 C px
Vector 322 Occ=0.000000D+00 E= 8.531457D+00
MO Center= -8.3D-01, 3.2D-01, 5.7D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.363703 5 C s 151 3.165357 6 C s
93 2.997284 4 C s 35 2.834749 2 C s
6 2.760094 1 C s 155 2.581125 6 C s
97 2.379220 4 C s 64 2.347342 3 C s
126 2.281209 5 C s 196 -2.201169 7 Cl s
Vector 323 Occ=0.000000D+00 E= 8.662749D+00
MO Center= -6.7D-01, 5.7D-01, 3.6D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -4.043473 5 C s 35 3.984369 2 C s
126 -3.254439 5 C s 6 3.142905 1 C s
39 2.906382 2 C s 10 2.512801 1 C s
93 -2.339030 4 C s 97 -1.972133 4 C s
52 -1.810161 2 C dzz 139 1.815109 5 C dzz
Vector 324 Occ=0.000000D+00 E= 8.680358D+00
MO Center= -4.7D-01, 4.4D-01, -2.9D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.276613 3 C s 151 -3.524741 6 C s
68 3.413872 3 C s 93 3.132220 4 C s
155 -3.123493 6 C s 6 -2.665999 1 C s
72 -2.172496 3 C s 81 -1.955879 3 C dzz
76 -1.931029 3 C dxx 79 -1.920132 3 C dyy
Vector 325 Occ=0.000000D+00 E= 8.838510D+00
MO Center= 2.2D+00, 5.6D-01, -1.1D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 8.073379 8 C s 217 5.688530 8 C s
72 -5.537388 3 C s 232 -3.079025 8 C dyy
130 3.044455 5 C s 234 -3.056116 8 C dzz
229 -3.039884 8 C dxx 238 -3.012866 8 C dyy
240 -2.776957 8 C dzz 235 -2.754232 8 C dxx
Vector 326 Occ=0.000000D+00 E= 8.907938D+00
MO Center= -7.1D-01, 4.2D-01, 6.1D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -7.143816 5 C s 72 6.502582 3 C s
39 5.643767 2 C s 126 5.168297 5 C s
225 -4.913871 8 C s 155 -4.203521 6 C s
68 -3.250966 3 C s 122 3.239293 5 C s
159 3.066465 6 C s 35 3.033920 2 C s
Vector 327 Occ=0.000000D+00 E= 8.918551D+00
MO Center= -7.3D-01, 5.3D-01, 1.6D-04, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -7.269544 3 C s 14 6.749874 1 C s
10 -5.696829 1 C s 97 -5.190129 4 C s
155 4.861131 6 C s 68 4.228281 3 C s
6 -3.060648 1 C s 93 -2.880728 4 C s
151 2.579535 6 C s 64 2.408307 3 C s
Vector 328 Occ=0.000000D+00 E= 9.025087D+00
MO Center= -4.2D-01, 5.6D-01, -4.6D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.206321 3 C s 39 -6.718587 2 C s
97 -6.491881 4 C s 10 6.346921 1 C s
126 5.930672 5 C s 155 -5.647776 6 C s
35 -2.501247 2 C s 64 2.375677 3 C s
6 2.349955 1 C s 93 -2.338103 4 C s
Vector 329 Occ=0.000000D+00 E= 1.434539D+01
MO Center= -2.0D+00, -2.3D+00, 4.8D-02, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 5.541628 7 Cl s 179 4.866396 7 Cl s
196 -3.810862 7 Cl s 177 -3.143003 7 Cl s
200 -2.658024 7 Cl dxx 203 -2.659304 7 Cl dyy
205 -2.660057 7 Cl dzz 206 -2.170183 7 Cl dxx
209 -2.155885 7 Cl dyy 211 -2.161592 7 Cl dzz
Vector 330 Occ=0.000000D+00 E= 1.762375D+01
MO Center= 2.9D+00, 1.1D+00, 9.2D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.497170 10 O s 279 4.627557 10 O s
246 4.405642 9 O s 72 -4.019590 3 C s
250 3.369320 9 O s 225 3.009547 8 C s
287 -2.739038 10 O dxx 290 -2.730058 10 O dyy
292 -2.743114 10 O dzz 130 2.416273 5 C s
Vector 331 Occ=0.000000D+00 E= 1.785748D+01
MO Center= 2.9D+00, 3.4D-01, -2.5D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.252563 9 O s 250 6.185780 9 O s
275 -4.228704 10 O s 279 -4.239438 10 O s
258 -2.750277 9 O dxx 261 -2.747545 9 O dyy
263 -2.750346 9 O dzz 269 -2.342812 9 O dzz
264 -2.329231 9 O dxx 267 -2.297182 9 O dyy
Vector 332 Occ=0.000000D+00 E= 2.586303D+01
MO Center= -2.0D+00, -2.3D+00, 4.8D-02, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 3.444482 7 Cl pz 183 3.413046 7 Cl pz
189 -2.434985 7 Cl pz 192 1.291474 7 Cl pz
195 -0.614960 7 Cl pz 199 0.289594 7 Cl pz
144 0.175986 5 C dyz 72 -0.156826 3 C s
104 -0.152457 4 C pz 225 0.148107 8 C s
Vector 333 Occ=0.000000D+00 E= 2.622221D+01
MO Center= -2.0D+00, -2.3D+00, 4.8D-02, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.130270 7 Cl px 181 3.112105 7 Cl px
187 -2.277745 7 Cl px 14 1.963836 1 C s
127 -1.890487 5 C px 97 1.819494 4 C s
185 -1.515286 7 Cl py 182 -1.506512 7 Cl py
155 -1.457626 6 C s 98 -1.363884 4 C px
Vector 334 Occ=0.000000D+00 E= 2.768003D+01
MO Center= -2.0D+00, -2.3D+00, 4.7D-02, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.901818 4 C s 155 4.722083 6 C s
126 -4.094076 5 C s 68 -3.809446 3 C s
10 -3.669438 1 C s 182 -3.262773 7 Cl py
185 -3.238284 7 Cl py 128 -2.806191 5 C py
188 2.659260 7 Cl py 39 2.539806 2 C s
Vector 335 Occ=0.000000D+00 E= 3.452125D+01
MO Center= -7.4D-01, 5.1D-01, 2.9D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.981754 1 C s 6 2.750757 1 C s
97 2.748778 4 C s 126 2.754756 5 C s
196 -2.738881 7 Cl s 151 2.716357 6 C s
35 2.698955 2 C s 93 2.656979 4 C s
122 2.395371 5 C s 155 2.352980 6 C s
Vector 336 Occ=0.000000D+00 E= 3.564276D+01
MO Center= -4.3D-04, 3.4D-01, -2.7D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 6.988106 8 C s 155 -5.833641 6 C s
151 -3.973467 6 C s 97 3.620009 4 C s
217 3.370773 8 C s 147 3.077600 6 C s
213 -2.961615 8 C s 68 -2.656226 3 C s
169 2.413745 6 C dxx 240 -2.152289 8 C dzz
Vector 337 Occ=0.000000D+00 E= 3.582799D+01
MO Center= 4.5D-02, 6.9D-01, -1.3D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.442449 2 C s 35 4.174609 2 C s
93 -3.882688 4 C s 130 -3.700133 5 C s
97 -3.498152 4 C s 31 -3.270922 2 C s
14 3.210343 1 C s 89 2.800948 4 C s
221 2.599111 8 C s 53 -2.438526 2 C dxx
Vector 338 Occ=0.000000D+00 E= 3.591089D+01
MO Center= -9.0D-01, 9.7D-01, 7.2D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 -7.833406 1 C s 10 7.747944 1 C s
72 7.159247 3 C s 6 4.180905 1 C s
68 -3.711295 3 C s 97 3.673677 4 C s
2 -3.534530 1 C s 126 -3.219927 5 C s
155 -3.041049 6 C s 27 -2.809830 1 C dyy
Vector 339 Occ=0.000000D+00 E= 3.605518D+01
MO Center= 4.4D-01, 6.6D-01, -3.4D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.252090 3 C s 130 -5.682414 5 C s
221 -5.617199 8 C s 155 -4.448730 6 C s
225 -4.363141 8 C s 217 -3.534842 8 C s
39 3.188394 2 C s 159 3.190826 6 C s
35 2.963468 2 C s 213 2.910363 8 C s
Vector 340 Occ=0.000000D+00 E= 3.613135D+01
MO Center= -1.6D-01, -4.0D-02, -6.2D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.212607 3 C s 68 -6.179955 3 C s
130 -5.784030 5 C s 126 5.650305 5 C s
64 -4.646519 3 C s 225 -4.524556 8 C s
122 4.106942 5 C s 60 3.406206 3 C s
118 -3.066867 5 C s 143 -2.707353 5 C dyy
Vector 341 Occ=0.000000D+00 E= 3.647102D+01
MO Center= -3.8D-01, 2.9D-01, -7.0D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -5.538001 4 C s 68 5.083751 3 C s
126 5.085213 5 C s 39 -3.847099 2 C s
155 -3.843782 6 C s 10 3.550016 1 C s
221 -3.478706 8 C s 93 -3.095107 4 C s
35 -3.030454 2 C s 151 -2.982374 6 C s
Vector 342 Occ=0.000000D+00 E= 6.692958D+01
MO Center= 2.9D+00, 8.4D-01, -2.1D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.340460 3 C s 275 -4.085793 10 O s
250 -4.062081 9 O s 279 -3.956442 10 O s
246 -3.537196 9 O s 225 -3.426323 8 C s
271 3.242165 10 O s 242 2.861324 9 O s
130 -2.612139 5 C s 283 2.127205 10 O s
Vector 343 Occ=0.000000D+00 E= 6.761628D+01
MO Center= 2.9D+00, 5.9D-01, -1.4D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 5.839851 9 O s 279 -4.932986 10 O s
246 3.868316 9 O s 275 -3.452117 10 O s
242 -3.283377 9 O s 271 2.903545 10 O s
283 2.159334 10 O s 241 2.039820 9 O s
269 -1.978407 9 O dzz 264 -1.967584 9 O dxx
Vector 344 Occ=0.000000D+00 E= 2.211153D+02
MO Center= -2.0D+00, -2.3D+00, 4.8D-02, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 1.979251 7 Cl s 177 -1.767268 7 Cl s
175 -1.555325 7 Cl s 180 1.240724 7 Cl s
179 1.087228 7 Cl s 196 -0.873993 7 Cl s
178 0.772360 7 Cl s 200 -0.627911 7 Cl dxx
203 -0.628097 7 Cl dyy 205 -0.628324 7 Cl dzz
center of mass
--------------
x = -0.00809489 y = -0.13782099 z = -0.01238420
moments of inertia (a.u.)
------------------
1285.126082340167 -796.022397919829 48.532529034602
-796.022397919829 2122.538067048949 -38.285283841897
48.532529034602 -38.285283841897 3351.255540737584
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 -1.389214 -0.458824 -0.458824 -0.471565
1 0 1 0 1.278445 2.004449 2.004449 -2.730453
1 0 0 1 0.467670 0.386331 0.386331 -0.304991
2 2 0 0 -56.313714 -565.597593 -565.597593 1074.881472
2 1 1 0 -0.726794 -194.446534 -194.446534 388.166274
2 1 0 1 2.325111 11.924610 11.924610 -21.524109
2 0 2 0 -42.796236 -350.743953 -350.743953 658.691669
2 0 1 1 0.774661 -11.029057 -11.029057 22.832776
2 0 0 2 -49.092602 -32.162874 -32.162874 15.233147
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 15
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 348
number of shells: 144
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
Cl 1.00 88 18.0 590
O 0.60 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 754
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=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.715718 3.062872 0.033818 -0.000068 -0.000306 -0.000152
2 C -0.096060 3.263029 -0.004980 -0.000066 0.000509 -0.000260
3 C 1.394102 1.084480 -0.049485 0.000259 -0.000328 0.000635
4 C 0.242676 -1.288382 -0.054992 0.000140 0.000495 0.000358
5 C -2.368810 -1.452989 0.031892 -0.001046 -0.001924 0.000009
6 C -3.869381 0.705282 0.067059 0.000085 0.000317 -0.000186
7 Cl -3.809031 -4.430982 0.090145 0.000585 0.001115 0.000174
8 C 4.227261 1.146623 -0.177460 -0.000365 -0.000838 -0.000506
9 O 5.474398 -0.548440 -1.020435 0.000367 0.000477 -0.000350
10 O 5.381920 3.254201 0.728631 0.001748 -0.000748 0.000276
11 H -3.870372 4.749424 0.026193 -0.000383 0.000431 -0.000227
12 H 0.751106 5.124016 -0.068954 0.000092 0.000280 0.000492
13 H 1.403531 -2.964480 -0.138500 0.000286 -0.000419 -0.000270
14 H -5.903435 0.536224 0.113840 -0.000494 0.000016 0.000057
15 H 4.166166 4.379479 1.489296 -0.001141 0.000923 -0.000051
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 59.52 |
----------------------------------------
| WALL | 0.03 | 59.62 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 7 -880.58149522 -5.7D-05 0.00131 0.00034 0.02077 0.07328 2937.4
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 1.39046 0.00061
2 Stretch 1 6 1.38905 0.00030
3 Stretch 1 11 1.08161 0.00057
4 Stretch 2 3 1.39693 0.00087
5 Stretch 2 12 1.08256 0.00028
6 Stretch 3 4 1.39569 0.00026
7 Stretch 3 8 1.50113 0.00063
8 Stretch 4 5 1.38544 0.00073
9 Stretch 4 13 1.07981 0.00052
10 Stretch 5 6 1.39115 0.00062
11 Stretch 5 7 1.75078 -0.00125
12 Stretch 6 14 1.08037 0.00049
13 Stretch 8 9 1.19963 -0.00002
14 Stretch 8 10 1.35908 0.00050
15 Stretch 10 15 0.96463 0.00131
16 Bend 1 2 3 120.01167 -0.00005
17 Bend 1 2 12 118.85673 0.00000
18 Bend 1 6 5 119.09957 0.00005
19 Bend 1 6 14 120.83313 -0.00005
20 Bend 2 1 6 120.44963 0.00007
21 Bend 2 1 11 120.01976 0.00000
22 Bend 2 3 4 119.73998 -0.00011
23 Bend 2 3 8 123.12489 0.00012
24 Bend 3 2 12 121.09396 0.00005
25 Bend 3 4 5 119.46908 0.00011
26 Bend 3 4 13 119.38738 -0.00006
27 Bend 3 8 9 123.35571 0.00028
28 Bend 3 8 10 116.81282 0.00001
29 Bend 4 3 8 117.10537 -0.00001
30 Bend 4 5 6 121.21040 -0.00007
31 Bend 4 5 7 119.43172 0.00001
32 Bend 5 4 13 121.14247 -0.00006
33 Bend 5 6 14 120.06704 0.00001
34 Bend 6 1 11 119.52946 -0.00007
35 Bend 6 5 7 119.35766 0.00007
36 Bend 8 10 15 110.72873 -0.00024
37 Bend 9 8 10 119.83127 -0.00030
38 Torsion 1 2 3 4 0.00500 -0.00010
39 Torsion 1 2 3 8 177.96188 -0.00017
40 Torsion 1 6 5 4 -0.50204 -0.00007
41 Torsion 1 6 5 7 179.66827 -0.00007
42 Torsion 2 1 6 5 -0.72634 -0.00002
43 Torsion 2 1 6 14 179.45886 -0.00006
44 Torsion 2 3 4 5 -1.20799 0.00001
45 Torsion 2 3 4 13 178.41958 -0.00003
46 Torsion 2 3 8 9 -154.88959 0.00014
47 Torsion 2 3 8 10 25.27541 0.00007
48 Torsion 3 2 1 6 0.97128 0.00011
49 Torsion 3 2 1 11 -178.63731 0.00009
50 Torsion 3 4 5 6 1.46860 0.00008
51 Torsion 3 4 5 7 -178.70184 0.00008
52 Torsion 3 8 10 15 5.36282 -0.00025
53 Torsion 4 3 2 12 -177.73784 -0.00010
54 Torsion 4 3 8 9 23.11755 0.00007
55 Torsion 4 3 8 10 -156.71745 0.00000
56 Torsion 4 5 6 14 179.31420 -0.00003
57 Torsion 5 4 3 8 -179.28586 0.00007
58 Torsion 5 6 1 11 178.88415 0.00000
59 Torsion 6 1 2 12 178.76442 0.00011
60 Torsion 6 5 4 13 -178.15226 0.00012
61 Torsion 7 5 4 13 1.67730 0.00012
62 Torsion 7 5 6 14 -0.51548 -0.00003
63 Torsion 8 3 2 12 0.21904 -0.00017
64 Torsion 8 3 4 13 0.34172 0.00004
65 Torsion 9 8 10 15 -174.47830 -0.00031
66 Torsion 11 1 2 12 -0.84417 0.00009
67 Torsion 11 1 6 14 -0.93064 -0.00004
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=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
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 : 15
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 348
number of shells: 144
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
Cl 1.00 88 18.0 590
O 0.60 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 754
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 : 8.88654E-07
Largest S eigenvalue : 7.79670E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
8.89D-07 1.82D-06 4.76D-06 7.80D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 2940.9
Time prior to 1st pass: 2941.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250070
Stack Space remaining (MW): 62.26 62256996
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -880.5813704682 -1.43D+03 2.32D-04 8.02D-04 2965.0
d= 0,ls=0.0,diis 2 -880.5815215629 -1.51D-04 2.94D-05 1.38D-05 2989.1
d= 0,ls=0.0,diis 3 -880.5815231782 -1.62D-06 1.70D-05 5.81D-06 3013.2
d= 0,ls=0.0,diis 4 -880.5815235954 -4.17D-07 4.39D-06 2.27D-06 3036.8
Total DFT energy = -880.581523595416
One electron energy = -2296.547720193551
Coulomb energy = 951.623980512188
Exchange-Corr. energy = -85.324160487088
Nuclear repulsion energy = 549.666376573034
Numeric. integr. density = 80.000008357965
Total iterative time = 95.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.015710D+02
MO Center= -2.0D+00, -2.3D+00, 3.9D-02, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.653933 7 Cl s 175 0.411634 7 Cl s
Vector 2 Occ=2.000000D+00 E=-1.919196D+01
MO Center= 2.8D+00, 1.7D+00, 3.8D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.552680 10 O s 271 0.463345 10 O s
279 0.034541 10 O s
Vector 3 Occ=2.000000D+00 E=-1.912922D+01
MO Center= 2.9D+00, -3.0D-01, -5.2D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.552660 9 O s 242 0.463368 9 O s
250 0.039188 9 O s
Vector 4 Occ=2.000000D+00 E=-1.032628D+01
MO Center= 2.2D+00, 6.1D-01, -9.0D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.565295 8 C s 213 0.453035 8 C s
221 0.065613 8 C s 72 -0.041727 3 C s
217 0.031769 8 C s
Vector 5 Occ=2.000000D+00 E=-1.026623D+01
MO Center= -1.3D+00, -7.7D-01, 1.4D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565247 5 C s 118 0.452801 5 C s
126 0.050346 5 C s 130 -0.042906 5 C s
122 0.036209 5 C s 72 0.030605 3 C s
Vector 6 Occ=2.000000D+00 E=-1.022828D+01
MO Center= 7.4D-01, 5.7D-01, -2.6D-02, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564682 3 C s 60 0.452199 3 C s
72 -0.055803 3 C s 68 0.052052 3 C s
64 0.035989 3 C s 225 0.026467 8 C s
14 0.026047 1 C s
Vector 7 Occ=2.000000D+00 E=-1.022063D+01
MO Center= -5.9D-02, 1.7D+00, -1.8D-03, r^2= 4.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.562808 2 C s 31 0.450816 2 C s
1 0.047067 1 C s 39 0.044236 2 C s
35 0.040148 2 C s 2 0.037791 1 C s
130 -0.032095 5 C s
Vector 8 Occ=2.000000D+00 E=-1.021813D+01
MO Center= -2.0D+00, 4.6D-01, 3.6D-02, r^2= 1.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.544665 6 C s 147 0.436380 6 C s
1 0.149742 1 C s 2 0.120057 1 C s
155 0.052735 6 C s 72 -0.035955 3 C s
151 0.035080 6 C s
Vector 9 Occ=2.000000D+00 E=-1.021698D+01
MO Center= -1.5D+00, 1.5D+00, 2.3D-02, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.542910 1 C s 2 0.434961 1 C s
146 -0.150712 6 C s 147 -0.120674 6 C s
10 0.051642 1 C s 30 -0.044403 2 C s
14 -0.037090 1 C s 72 0.036768 3 C s
31 -0.035508 2 C s 6 0.034630 1 C s
Vector 10 Occ=2.000000D+00 E=-1.021544D+01
MO Center= 1.3D-01, -6.8D-01, -3.1D-02, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564996 4 C s 89 0.452584 4 C s
97 0.043889 4 C s 93 0.038925 4 C s
14 -0.032997 1 C s
Vector 11 Occ=2.000000D+00 E=-9.485394D+00
MO Center= -2.0D+00, -2.3D+00, 3.9D-02, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.612123 7 Cl s 177 0.500740 7 Cl s
176 -0.327278 7 Cl s 175 -0.121773 7 Cl s
Vector 12 Occ=2.000000D+00 E=-7.249864D+00
MO Center= -2.0D+00, -2.3D+00, 3.9D-02, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 1.109314 7 Cl py 181 0.539042 7 Cl px
185 0.299992 7 Cl py 184 0.145773 7 Cl px
188 0.047513 7 Cl py
Vector 13 Occ=2.000000D+00 E=-7.240221D+00
MO Center= -2.0D+00, -2.3D+00, 3.9D-02, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.233340 7 Cl pz 186 0.333395 7 Cl pz
189 0.052131 7 Cl pz 181 0.038785 7 Cl px
Vector 14 Occ=2.000000D+00 E=-7.239794D+00
MO Center= -2.0D+00, -2.3D+00, 3.9D-02, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 1.109245 7 Cl px 182 -0.539588 7 Cl py
184 0.299855 7 Cl px 185 -0.145863 7 Cl py
187 0.046794 7 Cl px 183 -0.033895 7 Cl pz
Vector 15 Occ=2.000000D+00 E=-1.122035D+00
MO Center= 2.6D+00, 1.1D+00, 1.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 0.414654 10 O s 279 0.258228 10 O s
246 0.253192 9 O s 217 0.219674 8 C s
250 0.141168 9 O s 271 -0.139235 10 O s
213 -0.096543 8 C s 221 0.093891 8 C s
270 -0.090329 10 O s 242 -0.085994 9 O s
Vector 16 Occ=2.000000D+00 E=-1.041900D+00
MO Center= 2.7D+00, 5.4D-01, -1.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 0.410545 9 O s 275 -0.319858 10 O s
250 0.284310 9 O s 279 -0.200487 10 O s
242 -0.140936 9 O s 219 -0.118038 8 C py
271 0.107059 10 O s 217 0.102505 8 C s
215 -0.099098 8 C py 241 -0.091523 9 O s
Vector 17 Occ=2.000000D+00 E=-9.204188D-01
MO Center= -1.1D+00, -4.6D-01, 1.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.325837 7 Cl s 122 0.268104 5 C s
93 0.195212 4 C s 151 0.190429 6 C s
178 -0.185033 7 Cl s 35 0.145751 2 C s
64 0.139742 3 C s 6 0.135952 1 C s
180 0.124533 7 Cl s 126 0.104322 5 C s
Vector 18 Occ=2.000000D+00 E=-8.674110D-01
MO Center= -1.0D+00, -5.3D-01, 1.5D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.476335 7 Cl s 178 -0.268650 7 Cl s
35 -0.206945 2 C s 64 -0.204987 3 C s
180 0.197127 7 Cl s 6 -0.168008 1 C s
177 -0.148848 7 Cl s 196 0.138731 7 Cl s
43 -0.081785 2 C s 122 0.080953 5 C s
Vector 19 Occ=2.000000D+00 E=-7.991854D-01
MO Center= -5.6D-01, 5.3D-01, -3.9D-04, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.264094 6 C s 64 -0.257285 3 C s
6 0.253497 1 C s 93 -0.210844 4 C s
155 0.102872 6 C s 147 -0.098851 6 C s
60 0.095719 3 C s 2 -0.092672 1 C s
68 -0.089772 3 C s 217 -0.089826 8 C s
Vector 20 Occ=2.000000D+00 E=-7.681194D-01
MO Center= -7.6D-01, 1.0D-02, 6.9D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.341044 7 Cl s 35 0.272095 2 C s
122 -0.230756 5 C s 93 -0.210501 4 C s
178 -0.189769 7 Cl s 180 0.155198 7 Cl s
151 -0.123758 6 C s 6 0.115021 1 C s
196 0.109718 7 Cl s 177 -0.105087 7 Cl s
Vector 21 Occ=2.000000D+00 E=-6.792003D-01
MO Center= 3.0D-01, 5.9D-01, 3.7D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.249373 8 C s 151 0.226690 6 C s
93 -0.170444 4 C s 64 0.155150 3 C s
246 -0.126743 9 O s 35 -0.120809 2 C s
250 -0.119860 9 O s 123 -0.109559 5 C px
65 0.105916 3 C px 277 -0.100611 10 O py
Vector 22 Occ=2.000000D+00 E=-6.409460D-01
MO Center= -6.0D-01, 6.2D-01, 1.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.244437 1 C s 122 -0.198785 5 C s
35 -0.185030 2 C s 93 0.170616 4 C s
153 0.140997 6 C py 179 0.131434 7 Cl s
66 -0.122395 3 C py 300 0.105769 11 H s
149 0.100062 6 C py 10 0.096900 1 C s
Vector 23 Occ=2.000000D+00 E=-6.321607D-01
MO Center= 1.8D+00, 1.2D+00, 2.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.250870 10 O py 273 0.171254 10 O py
281 0.162357 10 O py 72 -0.154580 3 C s
340 0.151404 15 H s 217 -0.143440 8 C s
278 0.133430 10 O pz 122 -0.126950 5 C s
339 0.127089 15 H s 218 -0.115434 8 C px
Vector 24 Occ=2.000000D+00 E=-5.755378D-01
MO Center= 1.6D-02, 5.3D-01, 8.8D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.160369 3 C px 179 -0.152203 7 Cl s
37 0.146176 2 C py 122 0.136070 5 C s
217 0.132205 8 C s 95 -0.123599 4 C py
310 0.121955 12 H s 64 -0.113561 3 C s
61 0.110629 3 C px 180 -0.110474 7 Cl s
Vector 25 Occ=2.000000D+00 E=-5.269282D-01
MO Center= -4.9D-01, 4.7D-01, 1.0D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.177613 6 C px 330 -0.150067 14 H s
217 0.135962 8 C s 148 0.126563 6 C px
6 0.125241 1 C s 122 0.124830 5 C s
329 -0.123314 14 H s 93 -0.114543 4 C s
151 -0.109493 6 C s 35 -0.101444 2 C s
Vector 26 Occ=2.000000D+00 E=-5.114457D-01
MO Center= -3.3D-01, 4.6D-01, -8.4D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.170544 6 C py 66 0.167337 3 C py
123 0.161780 5 C px 36 0.150753 2 C px
7 -0.144364 1 C px 94 -0.141422 4 C px
62 0.118023 3 C py 149 0.118205 6 C py
119 0.114229 5 C px 32 0.106227 2 C px
Vector 27 Occ=2.000000D+00 E=-4.789845D-01
MO Center= -8.7D-01, 2.2D-01, 1.2D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.207422 7 Cl py 64 0.151802 3 C s
8 0.149200 1 C py 182 -0.145132 7 Cl py
151 -0.122133 6 C s 180 -0.119092 7 Cl s
124 -0.117509 5 C py 300 0.114505 11 H s
299 0.109747 11 H s 188 0.108808 7 Cl py
Vector 28 Occ=2.000000D+00 E=-4.720803D-01
MO Center= 2.3D+00, 5.4D-01, -9.1D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.221508 1 C s 220 -0.220658 8 C pz
248 0.167461 9 O py 216 -0.149673 8 C pz
278 -0.149356 10 O pz 250 -0.142527 9 O s
246 -0.128736 9 O s 277 0.127400 10 O py
72 -0.124927 3 C s 282 -0.124533 10 O pz
Vector 29 Occ=2.000000D+00 E=-4.622071D-01
MO Center= -5.9D-01, 7.5D-02, -6.7D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.179378 7 Cl py 124 -0.143609 5 C py
95 -0.142751 4 C py 320 0.130215 13 H s
37 -0.128967 2 C py 8 -0.124708 1 C py
300 -0.124799 11 H s 182 -0.122441 7 Cl py
190 0.117128 7 Cl px 180 -0.113104 7 Cl s
Vector 30 Occ=2.000000D+00 E=-4.608877D-01
MO Center= 2.2D+00, 1.5D-01, -2.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 0.223082 9 O s 14 0.195925 1 C s
249 -0.185410 9 O pz 219 0.183757 8 C py
246 0.179062 9 O s 248 -0.155256 9 O py
278 -0.145237 10 O pz 253 -0.137307 9 O pz
245 -0.129603 9 O pz 215 0.127601 8 C py
Vector 31 Occ=2.000000D+00 E=-4.223757D-01
MO Center= -7.4D-02, 3.4D-01, 6.4D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.159695 7 Cl pz 130 -0.158352 5 C s
125 0.153401 5 C pz 276 -0.151056 10 O px
225 -0.136496 8 C s 14 0.121564 1 C s
280 -0.120199 10 O px 154 0.117569 6 C pz
96 0.106144 4 C pz 272 -0.104863 10 O px
Vector 32 Occ=2.000000D+00 E=-4.208163D-01
MO Center= -1.3D-01, 6.2D-01, 9.8D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 -0.200063 10 O px 72 0.193370 3 C s
280 -0.155105 10 O px 130 -0.153096 5 C s
152 -0.141354 6 C px 272 -0.138727 10 O px
279 -0.135692 10 O s 192 -0.132301 7 Cl pz
125 -0.127623 5 C pz 36 -0.108473 2 C px
Vector 33 Occ=2.000000D+00 E=-3.974716D-01
MO Center= 6.8D-01, 4.5D-01, 4.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 0.198221 10 O px 218 -0.159056 8 C px
280 0.156595 10 O px 130 0.152625 5 C s
279 0.148505 10 O s 248 -0.143457 9 O py
225 0.141462 8 C s 72 -0.139608 3 C s
191 -0.137978 7 Cl py 272 0.138435 10 O px
Vector 34 Occ=2.000000D+00 E=-3.932686D-01
MO Center= -5.8D-01, 2.7D-01, -4.5D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.177633 3 C py 95 -0.166289 4 C py
37 -0.147156 2 C py 191 -0.146605 7 Cl py
153 -0.144589 6 C py 8 0.137774 1 C py
190 -0.131352 7 Cl px 62 0.125039 3 C py
124 0.124383 5 C py 300 0.120657 11 H s
Vector 35 Occ=2.000000D+00 E=-3.600753D-01
MO Center= -9.8D-01, -6.2D-01, 4.1D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.404594 7 Cl pz 183 -0.250574 7 Cl pz
195 0.245690 7 Cl pz 189 0.187845 7 Cl pz
72 0.171025 3 C s 38 -0.159488 2 C pz
67 -0.128063 3 C pz 9 -0.122641 1 C pz
42 -0.119590 2 C pz 34 -0.104621 2 C pz
Vector 36 Occ=2.000000D+00 E=-3.414459D-01
MO Center= 2.5D+00, 7.6D-01, -3.5D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.832409 3 C s 14 -0.496670 1 C s
130 -0.319915 5 C s 44 -0.302950 2 C px
278 0.278326 10 O pz 249 -0.258514 9 O pz
282 0.254831 10 O pz 253 -0.217153 9 O pz
274 0.190320 10 O pz 102 -0.188842 4 C px
Vector 37 Occ=2.000000D+00 E=-3.330843D-01
MO Center= -1.9D+00, -2.1D+00, 3.1D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.486009 7 Cl px 193 0.327355 7 Cl px
181 -0.304234 7 Cl px 191 -0.241428 7 Cl py
14 -0.231497 1 C s 187 0.231824 7 Cl px
194 -0.162522 7 Cl py 182 0.151403 7 Cl py
97 -0.123843 4 C s 155 0.116524 6 C s
Vector 38 Occ=2.000000D+00 E=-3.037805D-01
MO Center= 1.5D+00, 2.0D-01, -2.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.264217 9 O px 251 0.239388 9 O px
243 0.182847 9 O px 248 0.175651 9 O py
252 0.152884 9 O py 72 0.148046 3 C s
130 -0.144801 5 C s 244 0.122325 9 O py
9 -0.118872 1 C pz 154 -0.118344 6 C pz
Vector 39 Occ=2.000000D+00 E=-2.904323D-01
MO Center= 6.5D-01, 2.6D-01, -1.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.217422 9 O px 251 0.198087 9 O px
67 -0.174213 3 C pz 154 0.163612 6 C pz
96 -0.157497 4 C pz 9 0.152420 1 C pz
243 0.150507 9 O px 71 -0.134579 3 C pz
158 0.134538 6 C pz 249 0.132519 9 O pz
Vector 40 Occ=2.000000D+00 E=-2.774466D-01
MO Center= -1.0D+00, -3.6D-01, 1.7D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.323692 7 Cl pz 195 0.235007 7 Cl pz
125 -0.200863 5 C pz 38 0.198468 2 C pz
183 -0.197234 7 Cl pz 42 0.176358 2 C pz
129 -0.167413 5 C pz 189 0.151671 7 Cl pz
96 -0.144997 4 C pz 34 0.131253 2 C pz
Vector 41 Occ=0.000000D+00 E=-7.765255D-02
MO Center= 2.3D-01, 4.5D-01, -3.9D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.386283 3 C pz 162 0.292821 6 C pz
158 0.279930 6 C pz 71 0.253075 3 C pz
46 -0.227148 2 C pz 224 0.205380 8 C pz
154 0.203122 6 C pz 67 0.194572 3 C pz
104 -0.187978 4 C pz 130 -0.183577 5 C s
Vector 42 Occ=0.000000D+00 E=-5.183102D-02
MO Center= -6.1D-01, 4.8D-01, 5.1D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -0.436242 2 C pz 17 0.423645 1 C pz
133 -0.385518 5 C pz 104 0.335236 4 C pz
13 0.316357 1 C pz 129 -0.316214 5 C pz
42 -0.296626 2 C pz 100 0.297449 4 C pz
341 -0.240459 15 H s 283 0.227718 10 O s
Vector 43 Occ=0.000000D+00 E=-2.684299D-02
MO Center= 1.1D-01, 2.7D+00, 4.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 -1.535166 11 H s 225 1.495551 8 C s
312 -1.372733 12 H s 43 1.219448 2 C s
132 1.204759 5 C py 73 -1.106508 3 C px
15 -1.079011 1 C px 72 -0.905501 3 C s
130 0.852882 5 C s 196 0.822705 7 Cl s
Vector 44 Occ=0.000000D+00 E=-6.347680D-03
MO Center= -1.5D+00, 1.3D+00, 3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.563205 5 C s 332 -2.115476 14 H s
302 -1.843667 11 H s 196 -1.680928 7 Cl s
72 -1.551606 3 C s 160 -1.485349 6 C px
45 -1.388528 2 C py 312 1.377797 12 H s
16 1.120637 1 C py 225 0.923612 8 C s
Vector 45 Occ=0.000000D+00 E= 3.100090D-04
MO Center= -2.3D+00, -1.7D+00, 1.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 5.946226 7 Cl s 132 4.837230 5 C py
72 -2.693467 3 C s 131 2.173996 5 C px
160 -2.167770 6 C px 225 2.119065 8 C s
332 -2.028340 14 H s 198 1.699819 7 Cl py
16 1.386772 1 C py 73 -1.265785 3 C px
Vector 46 Occ=0.000000D+00 E= 8.968632D-03
MO Center= -5.5D-01, 4.5D-01, 2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.465635 5 C s 14 -3.654585 1 C s
72 -3.113167 3 C s 322 -2.916569 13 H s
225 2.289481 8 C s 302 2.295112 11 H s
132 2.253518 5 C py 102 2.014172 4 C px
312 1.894786 12 H s 103 -1.791069 4 C py
Vector 47 Occ=0.000000D+00 E= 1.834486D-02
MO Center= 5.2D-01, 3.1D-01, -1.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -2.590258 5 C s 14 2.479124 1 C s
322 1.164777 13 H s 103 1.017378 4 C py
74 -0.916237 3 C py 161 -0.819179 6 C py
162 -0.813979 6 C pz 302 -0.707530 11 H s
102 -0.661782 4 C px 132 -0.631302 5 C py
Vector 48 Occ=0.000000D+00 E= 2.401972D-02
MO Center= -4.9D-01, 6.7D-01, -2.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.465053 3 C s 14 -7.682634 1 C s
103 -3.972520 4 C py 332 3.935808 14 H s
322 -3.611559 13 H s 132 3.483835 5 C py
160 3.378940 6 C px 312 -2.894260 12 H s
15 -2.778298 1 C px 196 2.644384 7 Cl s
Vector 49 Occ=0.000000D+00 E= 3.237759D-02
MO Center= -9.6D-01, 1.4D+00, 3.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 5.011275 11 H s 312 -4.425990 12 H s
332 -3.398319 14 H s 16 -3.355615 1 C py
15 2.851325 1 C px 45 2.585639 2 C py
160 -2.333313 6 C px 103 2.313658 4 C py
322 2.258037 13 H s 132 -1.978945 5 C py
Vector 50 Occ=0.000000D+00 E= 4.180432D-02
MO Center= -3.3D-01, -1.5D-01, -5.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.702525 3 C s 130 -5.644216 5 C s
132 2.648253 5 C py 15 -2.580495 1 C px
102 -2.438780 4 C px 14 -2.317658 1 C s
196 2.250965 7 Cl s 161 -2.076523 6 C py
322 1.629788 13 H s 44 -1.472692 2 C px
Vector 51 Occ=0.000000D+00 E= 4.580195D-02
MO Center= 9.3D-02, 4.8D-01, 5.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.938428 7 Cl s 312 -4.010364 12 H s
132 3.708134 5 C py 130 -3.506981 5 C s
45 2.751613 2 C py 131 2.411414 5 C px
159 -1.949251 6 C s 322 1.932799 13 H s
225 1.761869 8 C s 302 1.725831 11 H s
Vector 52 Occ=0.000000D+00 E= 6.141541D-02
MO Center= -4.0D-01, -7.8D-02, -3.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.300584 3 C s 312 -3.502970 12 H s
16 -2.848799 1 C py 196 -2.814131 7 Cl s
45 2.759465 2 C py 130 -2.706004 5 C s
302 2.668596 11 H s 132 -2.441312 5 C py
342 2.140713 15 H s 14 -2.031296 1 C s
Vector 53 Occ=0.000000D+00 E= 7.196275D-02
MO Center= 5.5D-01, 9.0D-01, 2.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.188329 3 C s 225 -7.641736 8 C s
132 -5.540140 5 C py 196 -5.313864 7 Cl s
159 4.855720 6 C s 131 -3.611357 5 C px
130 -3.260296 5 C s 226 2.702869 8 C px
302 2.652911 11 H s 74 -2.044375 3 C py
Vector 54 Occ=0.000000D+00 E= 7.356890D-02
MO Center= 1.6D-01, 1.8D-01, 3.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.423708 3 C s 225 -6.397329 8 C s
159 5.589697 6 C s 196 -5.571163 7 Cl s
14 -4.650237 1 C s 132 -4.011453 5 C py
131 -3.408047 5 C px 226 2.762550 8 C px
15 2.535063 1 C px 43 -2.419115 2 C s
Vector 55 Occ=0.000000D+00 E= 7.844629D-02
MO Center= -2.4D-01, -1.9D-01, 4.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.616448 3 C s 225 -10.842691 8 C s
159 10.126464 6 C s 43 -8.248248 2 C s
73 6.448947 3 C px 130 -5.791252 5 C s
16 5.441290 1 C py 14 -4.325075 1 C s
102 -4.313235 4 C px 132 4.082970 5 C py
Vector 56 Occ=0.000000D+00 E= 8.405430D-02
MO Center= 1.6D-01, 1.4D+00, 3.4D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 11.774616 8 C s 14 9.849076 1 C s
43 9.373425 2 C s 72 -9.406456 3 C s
159 -7.544906 6 C s 161 -7.156505 6 C py
312 -4.577727 12 H s 15 -4.491540 1 C px
16 -3.814362 1 C py 73 -3.609844 3 C px
Vector 57 Occ=0.000000D+00 E= 9.326245D-02
MO Center= 4.3D-01, 1.7D-01, -2.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.974587 5 C s 72 -13.216933 3 C s
225 13.186061 8 C s 159 -8.685483 6 C s
14 -6.782069 1 C s 73 -5.696504 3 C px
312 5.078722 12 H s 102 4.695768 4 C px
44 -4.667193 2 C px 45 -4.115280 2 C py
Vector 58 Occ=0.000000D+00 E= 9.753328D-02
MO Center= 1.1D-01, 7.1D-01, -1.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 10.639146 8 C s 159 -8.009464 6 C s
72 -7.887172 3 C s 226 -5.198492 8 C px
44 -4.647584 2 C px 16 -4.478822 1 C py
302 4.334419 11 H s 131 3.903657 5 C px
161 -3.322975 6 C py 101 -3.090146 4 C s
Vector 59 Occ=0.000000D+00 E= 1.014331D-01
MO Center= -1.8D+00, 2.0D+00, 1.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 8.256306 11 H s 16 -7.390016 1 C py
130 -6.178069 5 C s 14 5.952344 1 C s
132 -5.981806 5 C py 225 -5.753295 8 C s
73 5.158444 3 C px 74 -5.059961 3 C py
15 4.939224 1 C px 44 4.128028 2 C px
Vector 60 Occ=0.000000D+00 E= 1.101478D-01
MO Center= -4.6D-01, 1.4D+00, -1.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.555914 3 C s 130 -18.939628 5 C s
225 -8.689852 8 C s 312 -8.467463 12 H s
196 7.686896 7 Cl s 45 7.436276 2 C py
160 6.550941 6 C px 132 5.613317 5 C py
332 5.152515 14 H s 102 -5.075341 4 C px
Vector 61 Occ=0.000000D+00 E= 1.116891D-01
MO Center= -8.5D-01, -1.4D-01, -7.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.931758 3 C s 130 -13.531300 5 C s
225 -9.366191 8 C s 159 5.538810 6 C s
160 5.073409 6 C px 332 4.716562 14 H s
226 3.309794 8 C px 103 -3.290237 4 C py
73 2.899593 3 C px 196 2.615533 7 Cl s
Vector 62 Occ=0.000000D+00 E= 1.184461D-01
MO Center= -7.7D-01, 2.1D-02, 1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.625025 1 C s 225 -4.004879 8 C s
159 3.119035 6 C s 196 -3.048436 7 Cl s
132 -3.006913 5 C py 162 2.960078 6 C pz
73 2.756953 3 C px 15 2.426761 1 C px
17 -2.243383 1 C pz 44 2.160321 2 C px
Vector 63 Occ=0.000000D+00 E= 1.212907D-01
MO Center= -2.4D+00, -6.1D-02, -4.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 33.050320 1 C s 72 -20.423034 3 C s
130 -15.302301 5 C s 131 11.042413 5 C px
160 -10.784198 6 C px 332 -9.485338 14 H s
161 -9.356528 6 C py 44 9.038246 2 C px
15 7.921723 1 C px 196 7.390384 7 Cl s
Vector 64 Occ=0.000000D+00 E= 1.220423D-01
MO Center= -1.3D-01, -5.3D-01, 4.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.569734 3 C s 196 8.187684 7 Cl s
130 -7.890193 5 C s 132 7.186560 5 C py
225 6.435093 8 C s 14 -5.874868 1 C s
44 -5.439179 2 C px 159 -5.089355 6 C s
103 -4.701709 4 C py 73 -3.707773 3 C px
Vector 65 Occ=0.000000D+00 E= 1.250457D-01
MO Center= -6.9D-01, -3.7D-01, -8.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 5.958783 8 C s 130 5.578700 5 C s
14 -5.297362 1 C s 160 -4.025219 6 C px
72 -3.158540 3 C s 159 -3.049217 6 C s
44 -2.865982 2 C px 75 -2.492424 3 C pz
332 -2.277015 14 H s 73 -2.093800 3 C px
Vector 66 Occ=0.000000D+00 E= 1.276312D-01
MO Center= -5.5D-01, -4.1D-01, 3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.786882 1 C s 103 -5.237313 4 C py
130 -4.202493 5 C s 322 -3.511514 13 H s
72 -3.320273 3 C s 161 -2.962988 6 C py
196 2.807365 7 Cl s 75 -2.740901 3 C pz
225 2.742783 8 C s 102 2.667383 4 C px
Vector 67 Occ=0.000000D+00 E= 1.324289D-01
MO Center= 4.0D-01, -1.2D+00, -6.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.897931 1 C s 72 -11.543753 3 C s
103 11.562156 4 C py 130 -11.016135 5 C s
322 10.938883 13 H s 132 -8.032513 5 C py
225 -6.247876 8 C s 44 6.177831 2 C px
74 -6.208378 3 C py 73 5.826441 3 C px
Vector 68 Occ=0.000000D+00 E= 1.465939D-01
MO Center= 6.1D-01, 6.1D-01, -2.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.800537 5 C s 312 8.941506 12 H s
16 8.171277 1 C py 45 -7.585650 2 C py
43 -7.333311 2 C s 161 6.943909 6 C py
302 -5.829730 11 H s 14 -5.421878 1 C s
227 4.904520 8 C py 342 -4.593306 15 H s
Vector 69 Occ=0.000000D+00 E= 1.560045D-01
MO Center= -1.6D-02, 4.5D-01, 4.7D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -24.559201 5 C s 72 22.890317 3 C s
15 -9.606682 1 C px 103 -7.892417 4 C py
196 6.824323 7 Cl s 161 -6.281320 6 C py
302 -5.354857 11 H s 160 5.290555 6 C px
102 -4.879726 4 C px 225 -4.778081 8 C s
Vector 70 Occ=0.000000D+00 E= 1.593250D-01
MO Center= -4.7D-01, 1.9D-01, 1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.173363 3 C s 225 -15.170394 8 C s
159 11.970637 6 C s 14 -9.783193 1 C s
161 9.423187 6 C py 15 9.116192 1 C px
43 -5.870614 2 C s 302 5.802035 11 H s
226 4.996063 8 C px 312 -4.813676 12 H s
Vector 71 Occ=0.000000D+00 E= 1.624702D-01
MO Center= -1.4D-01, 1.1D+00, 2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.476625 5 C s 16 14.530476 1 C py
14 -11.683264 1 C s 43 -10.753708 2 C s
45 -9.184681 2 C py 159 9.220639 6 C s
161 8.991580 6 C py 102 8.184732 4 C px
225 -7.780436 8 C s 72 -6.635301 3 C s
Vector 72 Occ=0.000000D+00 E= 1.718378D-01
MO Center= -7.4D-01, 1.2D-01, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -29.041143 5 C s 14 26.557259 1 C s
225 -16.279990 8 C s 161 -12.074316 6 C py
159 10.700289 6 C s 44 10.075581 2 C px
73 7.842484 3 C px 131 7.801123 5 C px
196 7.036090 7 Cl s 74 -6.102989 3 C py
Vector 73 Occ=0.000000D+00 E= 1.768433D-01
MO Center= -2.0D-01, 7.8D-01, -4.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 31.305895 5 C s 72 -16.597914 3 C s
161 10.784673 6 C py 15 9.830260 1 C px
102 9.669864 4 C px 14 -9.172802 1 C s
16 7.445904 1 C py 75 6.943833 3 C pz
159 6.913274 6 C s 43 -6.036589 2 C s
Vector 74 Occ=0.000000D+00 E= 1.812583D-01
MO Center= -4.1D-01, -9.1D-03, 2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.709070 5 C s 72 -19.542612 3 C s
133 7.576136 5 C pz 161 7.474288 6 C py
102 7.032376 4 C px 14 -6.263523 1 C s
16 5.047750 1 C py 225 5.016552 8 C s
162 -4.850736 6 C pz 15 4.796228 1 C px
Vector 75 Occ=0.000000D+00 E= 1.928374D-01
MO Center= -2.7D-01, 1.2D+00, 2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 52.671578 3 C s 14 -36.767104 1 C s
130 -18.496966 5 C s 44 -15.609947 2 C px
102 -13.824853 4 C px 132 13.331770 5 C py
103 -11.606030 4 C py 45 9.575824 2 C py
196 9.426752 7 Cl s 15 -6.647115 1 C px
Vector 76 Occ=0.000000D+00 E= 1.983517D-01
MO Center= -2.9D-02, 4.5D-01, -1.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 60.972084 3 C s 14 -36.878410 1 C s
131 -19.362164 5 C px 225 -16.677591 8 C s
196 -16.442994 7 Cl s 44 -12.292506 2 C px
130 -11.416427 5 C s 160 8.899177 6 C px
159 8.842132 6 C s 103 -8.484340 4 C py
Vector 77 Occ=0.000000D+00 E= 2.005375D-01
MO Center= -3.8D-01, 2.7D-01, 4.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 44.900517 1 C s 130 -27.655122 5 C s
132 -24.521024 5 C py 196 -17.750537 7 Cl s
225 -17.469914 8 C s 73 15.963515 3 C px
74 -11.788433 3 C py 159 11.246216 6 C s
161 -9.929182 6 C py 16 -8.429245 1 C py
Vector 78 Occ=0.000000D+00 E= 2.073820D-01
MO Center= 1.1D+00, 7.2D-01, 9.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.898889 1 C s 43 15.312859 2 C s
130 -13.040173 5 C s 161 -12.722996 6 C py
159 -11.909561 6 C s 225 11.668519 8 C s
16 -9.571985 1 C py 15 -9.512447 1 C px
72 -7.827899 3 C s 74 -6.689261 3 C py
Vector 79 Occ=0.000000D+00 E= 2.153993D-01
MO Center= -7.1D-01, 6.7D-01, -4.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 34.228944 3 C s 130 -32.250947 5 C s
15 -24.690780 1 C px 43 24.745218 2 C s
159 -24.591047 6 C s 73 -21.256258 3 C px
225 15.432041 8 C s 161 -14.154981 6 C py
45 13.469152 2 C py 16 -12.921434 1 C py
Vector 80 Occ=0.000000D+00 E= 2.371497D-01
MO Center= 5.8D-01, 1.2D+00, -8.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 53.560364 8 C s 72 -45.853484 3 C s
159 -45.657847 6 C s 43 24.992296 2 C s
73 -21.225519 3 C px 16 -16.695319 1 C py
44 -16.193780 2 C px 15 -14.249329 1 C px
226 -12.758660 8 C px 161 -11.996436 6 C py
Vector 81 Occ=0.000000D+00 E= 2.436023D-01
MO Center= -7.3D-01, 3.4D-01, 7.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.785451 1 C s 43 21.331896 2 C s
72 -20.684326 3 C s 161 -20.610483 6 C py
196 -19.456176 7 Cl s 225 15.013196 8 C s
159 -12.606703 6 C s 132 -12.528528 5 C py
16 -10.533252 1 C py 15 -9.602566 1 C px
Vector 82 Occ=0.000000D+00 E= 2.472453D-01
MO Center= -1.3D-03, 1.6D-01, -9.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 43.002276 8 C s 130 41.544522 5 C s
159 -32.998077 6 C s 72 -32.527186 3 C s
73 -22.861651 3 C px 43 20.722258 2 C s
14 -19.178290 1 C s 196 -18.252603 7 Cl s
44 -15.345454 2 C px 15 -14.526154 1 C px
Vector 83 Occ=0.000000D+00 E= 2.543117D-01
MO Center= -1.9D-01, 3.1D-01, 1.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 26.121140 8 C s 159 -22.580035 6 C s
161 -15.877562 6 C py 43 14.722317 2 C s
130 -14.472708 5 C s 15 -14.262780 1 C px
72 -14.032946 3 C s 14 12.140212 1 C s
131 9.159263 5 C px 73 -8.686449 3 C px
Vector 84 Occ=0.000000D+00 E= 2.614687D-01
MO Center= 2.0D-02, 9.5D-03, -1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 36.999991 5 C s 72 -20.050527 3 C s
14 -14.648902 1 C s 161 10.909093 6 C py
15 10.723046 1 C px 102 9.741671 4 C px
160 -8.170516 6 C px 74 5.829658 3 C py
132 5.820097 5 C py 101 5.236928 4 C s
Vector 85 Occ=0.000000D+00 E= 2.636035D-01
MO Center= -2.5D-01, 8.2D-01, -1.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 51.717870 3 C s 14 -30.166188 1 C s
130 -22.039923 5 C s 45 15.256203 2 C py
103 -15.063506 4 C py 15 -14.489353 1 C px
44 -14.497752 2 C px 131 -12.301667 5 C px
16 -11.828430 1 C py 43 11.096293 2 C s
Vector 86 Occ=0.000000D+00 E= 2.718165D-01
MO Center= 1.8D+00, 8.3D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -23.460444 8 C s 14 22.832746 1 C s
159 22.566581 6 C s 44 17.905966 2 C px
73 17.722445 3 C px 43 -16.821385 2 C s
72 -16.786586 3 C s 15 15.795845 1 C px
196 10.420326 7 Cl s 131 7.040270 5 C px
Vector 87 Occ=0.000000D+00 E= 2.846797D-01
MO Center= 2.2D+00, 5.4D-02, -7.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.836232 6 C s 225 -13.251757 8 C s
15 12.466511 1 C px 44 9.936289 2 C px
43 -8.770169 2 C s 73 7.845658 3 C px
196 7.155012 7 Cl s 161 6.731151 6 C py
72 -5.973062 3 C s 130 5.003189 5 C s
Vector 88 Occ=0.000000D+00 E= 2.932879D-01
MO Center= 4.4D-01, 7.8D-01, 8.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -48.267026 3 C s 14 44.904127 1 C s
44 15.433413 2 C px 131 13.388462 5 C px
103 12.122599 4 C py 161 -9.932785 6 C py
160 -9.703256 6 C px 74 -9.653287 3 C py
16 -8.855129 1 C py 102 8.567897 4 C px
Vector 89 Occ=0.000000D+00 E= 2.973942D-01
MO Center= 1.6D+00, 1.1D+00, 6.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.182510 3 C s 16 -14.016911 1 C py
14 -13.481456 1 C s 45 12.272028 2 C py
225 12.216812 8 C s 44 -10.690155 2 C px
130 -10.280602 5 C s 159 -9.786106 6 C s
43 8.195528 2 C s 302 6.912298 11 H s
Vector 90 Occ=0.000000D+00 E= 3.048223D-01
MO Center= 2.3D+00, 7.8D-01, -2.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.357919 3 C s 14 -15.395692 1 C s
130 -13.104886 5 C s 45 9.850652 2 C py
131 -7.941223 5 C px 44 -7.820424 2 C px
160 7.777168 6 C px 15 -6.246422 1 C px
227 6.098014 8 C py 74 -5.975659 3 C py
Vector 91 Occ=0.000000D+00 E= 3.103260D-01
MO Center= 1.7D+00, 1.8D-01, -2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 19.806271 5 C s 72 -14.886110 3 C s
73 -9.079300 3 C px 16 7.954235 1 C py
102 6.664255 4 C px 45 -5.645645 2 C py
196 -5.042184 7 Cl s 302 -4.635150 11 H s
226 3.945164 8 C px 103 3.848100 4 C py
Vector 92 Occ=0.000000D+00 E= 3.146438D-01
MO Center= 1.2D-01, 2.7D-01, 1.7D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 21.288536 8 C s 44 -18.161176 2 C px
159 -16.467016 6 C s 14 -14.547432 1 C s
43 13.412089 2 C s 103 -12.471968 4 C py
72 11.611768 3 C s 73 -11.385176 3 C px
196 -10.910691 7 Cl s 15 -7.777331 1 C px
Vector 93 Occ=0.000000D+00 E= 3.232266D-01
MO Center= 1.4D-01, 1.7D-01, -2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 23.070389 5 C s 225 -17.254943 8 C s
72 -15.791387 3 C s 43 -14.551520 2 C s
159 14.556354 6 C s 44 13.629091 2 C px
102 13.430599 4 C px 16 12.401524 1 C py
160 10.684110 6 C px 161 10.282513 6 C py
Vector 94 Occ=0.000000D+00 E= 3.363840D-01
MO Center= 1.5D+00, 1.2D+00, 1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.798171 3 C s 130 -18.991055 5 C s
73 12.973043 3 C px 225 -12.600368 8 C s
159 12.494468 6 C s 283 -11.019868 10 O s
102 -9.920297 4 C px 43 -9.166708 2 C s
160 9.009031 6 C px 132 8.701225 5 C py
Vector 95 Occ=0.000000D+00 E= 3.443570D-01
MO Center= 5.7D-01, -6.6D-02, 1.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.932196 1 C s 130 -24.362492 5 C s
225 -19.146246 8 C s 73 14.730738 3 C px
159 14.342828 6 C s 102 -12.972370 4 C px
15 12.112615 1 C px 44 10.719763 2 C px
74 -10.369918 3 C py 131 10.158731 5 C px
Vector 96 Occ=0.000000D+00 E= 3.630264D-01
MO Center= 1.0D+00, 1.2D-02, -1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.079196 6 C s 43 -7.257312 2 C s
73 6.568780 3 C px 15 6.491244 1 C px
225 -6.513028 8 C s 283 -5.930416 10 O s
72 5.823161 3 C s 161 5.700753 6 C py
102 -5.642795 4 C px 254 5.609175 9 O s
Vector 97 Occ=0.000000D+00 E= 3.819702D-01
MO Center= 3.4D-01, -2.0D-01, -5.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.565725 3 C s 130 -18.221645 5 C s
15 -12.063959 1 C px 14 -11.420016 1 C s
44 -8.632088 2 C px 102 -7.753419 4 C px
103 -7.786950 4 C py 43 6.949885 2 C s
159 -5.835020 6 C s 73 -5.655253 3 C px
Vector 98 Occ=0.000000D+00 E= 3.996818D-01
MO Center= -2.9D-01, 7.4D-01, 1.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.632283 1 C s 73 11.187829 3 C px
72 -7.245577 3 C s 159 6.762230 6 C s
132 -6.522251 5 C py 283 -6.493218 10 O s
225 -6.027881 8 C s 39 5.899688 2 C s
15 5.578748 1 C px 196 -4.455346 7 Cl s
Vector 99 Occ=0.000000D+00 E= 4.078457D-01
MO Center= -7.0D-01, -5.0D-01, 7.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.881009 3 C s 130 -14.491088 5 C s
225 -13.563313 8 C s 159 9.228011 6 C s
102 -7.052875 4 C px 73 5.565659 3 C px
39 -4.543829 2 C s 43 -4.063104 2 C s
227 -3.572281 8 C py 103 -3.519840 4 C py
Vector 100 Occ=0.000000D+00 E= 4.139201D-01
MO Center= 2.8D-01, -6.1D-02, -8.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.086954 3 C s 130 -17.614990 5 C s
102 -7.178477 4 C px 225 -4.933667 8 C s
45 4.248095 2 C py 16 -3.923202 1 C py
97 3.761842 4 C s 103 -3.653663 4 C py
68 3.586091 3 C s 221 -3.593563 8 C s
Vector 101 Occ=0.000000D+00 E= 4.158453D-01
MO Center= -1.1D+00, -1.2D+00, -2.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.807389 5 C s 16 5.124055 1 C py
126 -5.047537 5 C s 74 4.957800 3 C py
254 4.335975 9 O s 14 -3.636604 1 C s
102 -3.326191 4 C px 221 -3.314539 8 C s
132 2.907131 5 C py 39 2.862679 2 C s
Vector 102 Occ=0.000000D+00 E= 4.271696D-01
MO Center= -7.9D-01, -1.8D-02, -1.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -16.421831 3 C s 14 16.254914 1 C s
225 13.327799 8 C s 43 9.987207 2 C s
159 -9.553026 6 C s 161 -7.948959 6 C py
16 -6.354843 1 C py 160 -5.984841 6 C px
97 5.328999 4 C s 332 -4.528193 14 H s
Vector 103 Occ=0.000000D+00 E= 4.375614D-01
MO Center= -5.2D-01, -6.5D-01, -9.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.452164 3 C s 102 -5.911952 4 C px
159 5.131425 6 C s 103 -5.060507 4 C py
196 -4.608805 7 Cl s 73 4.228031 3 C px
227 -3.426865 8 C py 70 3.289110 3 C py
225 -3.180698 8 C s 130 -3.136387 5 C s
Vector 104 Occ=0.000000D+00 E= 4.418020D-01
MO Center= -1.4D+00, -1.3D+00, -1.9D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.402638 3 C s 130 -5.175554 5 C s
126 3.204624 5 C s 14 -3.170054 1 C s
44 -3.155963 2 C px 254 -2.758380 9 O s
10 2.503410 1 C s 103 -2.356566 4 C py
45 2.305852 2 C py 131 -1.927469 5 C px
Vector 105 Occ=0.000000D+00 E= 4.442841D-01
MO Center= -1.3D+00, -1.3D+00, 1.2D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -10.272272 8 C s 72 9.798536 3 C s
159 9.811266 6 C s 43 -7.840425 2 C s
73 7.665851 3 C px 161 4.351799 6 C py
14 -4.099735 1 C s 15 4.011088 1 C px
103 -3.902812 4 C py 102 -3.694936 4 C px
Vector 106 Occ=0.000000D+00 E= 4.548997D-01
MO Center= -7.4D-01, 7.7D-01, 6.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.606125 3 C s 73 -13.593633 3 C px
43 11.881402 2 C s 159 -11.193811 6 C s
14 -9.565271 1 C s 15 -7.512238 1 C px
45 7.201450 2 C py 225 7.171176 8 C s
130 -6.482357 5 C s 39 -5.870086 2 C s
Vector 107 Occ=0.000000D+00 E= 4.635438D-01
MO Center= -6.6D-01, -8.0D-01, 1.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.442453 5 C s 72 -16.069390 3 C s
97 10.995332 4 C s 196 -10.050171 7 Cl s
14 -8.663231 1 C s 132 -8.692560 5 C py
161 8.310712 6 C py 102 7.423955 4 C px
103 7.333742 4 C py 131 -7.087040 5 C px
Vector 108 Occ=0.000000D+00 E= 4.721479D-01
MO Center= -8.4D-01, 2.0D-01, -2.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.191574 3 C s 130 -16.642906 5 C s
225 -9.325241 8 C s 14 -8.243128 1 C s
102 -7.292094 4 C px 159 7.321776 6 C s
155 -6.277519 6 C s 103 -5.522539 4 C py
10 5.371477 1 C s 196 5.271656 7 Cl s
Vector 109 Occ=0.000000D+00 E= 4.831280D-01
MO Center= -1.1D+00, -1.4D-01, 1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.102989 5 C s 132 8.674855 5 C py
159 8.010815 6 C s 196 7.793961 7 Cl s
72 -7.746624 3 C s 14 -7.614693 1 C s
15 7.287470 1 C px 43 -7.084542 2 C s
161 6.985411 6 C py 10 6.457626 1 C s
Vector 110 Occ=0.000000D+00 E= 4.875908D-01
MO Center= -4.6D-01, -1.4D-01, 6.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.539061 5 C s 14 -6.565108 1 C s
102 6.345207 4 C px 73 -4.994351 3 C px
10 4.889926 1 C s 97 -4.407745 4 C s
321 -4.029087 13 H s 132 3.737043 5 C py
69 -3.670021 3 C px 99 -3.684584 4 C py
Vector 111 Occ=0.000000D+00 E= 4.963283D-01
MO Center= 1.8D-01, 6.6D-01, 4.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.172998 3 C s 225 -18.471569 8 C s
159 14.919094 6 C s 221 -14.950249 8 C s
130 -11.760588 5 C s 43 -10.904474 2 C s
73 7.960291 3 C px 16 6.901273 1 C py
39 6.355629 2 C s 102 -5.810432 4 C px
Vector 112 Occ=0.000000D+00 E= 5.034306D-01
MO Center= -7.3D-01, 1.1D+00, 1.2D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.077969 3 C s 130 -15.769632 5 C s
225 -15.291228 8 C s 159 8.925133 6 C s
221 -7.116693 8 C s 131 -5.869661 5 C px
283 5.148472 10 O s 132 -4.659714 5 C py
102 -4.200727 4 C px 160 3.864788 6 C px
Vector 113 Occ=0.000000D+00 E= 5.189852D-01
MO Center= -2.1D-01, 3.9D-01, 4.3D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.207547 3 C s 130 -15.930986 5 C s
225 -15.156423 8 C s 159 8.437759 6 C s
131 -6.126213 5 C px 196 -5.792479 7 Cl s
132 -5.209033 5 C py 126 5.108865 5 C s
68 -5.018102 3 C s 226 4.386068 8 C px
Vector 114 Occ=0.000000D+00 E= 5.265700D-01
MO Center= -9.6D-01, -8.2D-01, 6.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.310368 3 C s 130 -21.122335 5 C s
196 -20.111292 7 Cl s 132 -16.757895 5 C py
126 12.013608 5 C s 131 -9.627297 5 C px
225 -8.586061 8 C s 43 7.520016 2 C s
16 -7.186112 1 C py 102 -5.934470 4 C px
Vector 115 Occ=0.000000D+00 E= 5.377710D-01
MO Center= 2.3D-01, 1.0D+00, 2.9D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 9.194896 8 C s 159 -7.718038 6 C s
196 -7.440515 7 Cl s 44 -6.029343 2 C px
43 5.563259 2 C s 72 -5.499818 3 C s
132 -5.450196 5 C py 341 5.440586 15 H s
283 -4.305423 10 O s 221 3.867597 8 C s
Vector 116 Occ=0.000000D+00 E= 5.497527D-01
MO Center= -9.7D-03, 3.6D-01, -4.5D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 10.783281 8 C s 72 -9.794117 3 C s
159 -7.937152 6 C s 132 5.255527 5 C py
155 -5.139751 6 C s 196 4.454859 7 Cl s
221 4.104211 8 C s 43 4.070164 2 C s
73 -3.917174 3 C px 97 3.827626 4 C s
Vector 117 Occ=0.000000D+00 E= 5.627524D-01
MO Center= 4.0D-01, 2.1D-01, -3.7D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.220893 3 C s 14 -12.666150 1 C s
68 -11.255000 3 C s 225 -10.973248 8 C s
130 -8.313182 5 C s 159 7.718311 6 C s
39 6.330731 2 C s 43 -6.036342 2 C s
131 -4.325487 5 C px 102 -4.225611 4 C px
Vector 118 Occ=0.000000D+00 E= 5.742589D-01
MO Center= -4.7D-02, 3.0D-01, 1.4D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.605827 3 C s 130 -15.165628 5 C s
10 10.402727 1 C s 15 -9.576340 1 C px
102 -8.461629 4 C px 45 8.254422 2 C py
14 -7.895899 1 C s 159 -7.925657 6 C s
44 -7.177437 2 C px 155 -7.207295 6 C s
Vector 119 Occ=0.000000D+00 E= 5.797818D-01
MO Center= -5.5D-01, 5.4D-01, 1.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.695938 1 C s 221 -5.643879 8 C s
10 -4.149787 1 C s 68 3.528310 3 C s
72 -3.380312 3 C s 16 -3.072058 1 C py
130 -3.076763 5 C s 155 2.572056 6 C s
132 -2.446829 5 C py 254 2.134266 9 O s
Vector 120 Occ=0.000000D+00 E= 5.871069D-01
MO Center= -1.6D-01, 8.9D-01, 1.1D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.578023 5 C s 39 -13.927195 2 C s
196 -10.867022 7 Cl s 10 10.433312 1 C s
68 8.516860 3 C s 72 -6.711430 3 C s
132 -5.867478 5 C py 14 -5.313212 1 C s
221 -5.056847 8 C s 161 4.743299 6 C py
Vector 121 Occ=0.000000D+00 E= 5.958608D-01
MO Center= -4.0D-01, 1.3D+00, -2.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 9.716360 1 C py 221 8.418003 8 C s
44 8.266575 2 C px 14 7.833502 1 C s
10 6.943868 1 C s 72 -6.790017 3 C s
196 6.748360 7 Cl s 132 6.194104 5 C py
301 -5.835971 11 H s 302 -4.865236 11 H s
Vector 122 Occ=0.000000D+00 E= 6.024526D-01
MO Center= -1.9D-01, 1.1D+00, -2.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.105643 3 C s 14 -23.112921 1 C s
225 -10.747865 8 C s 161 10.472025 6 C py
159 9.503993 6 C s 10 8.558999 1 C s
131 -7.449320 5 C px 43 -7.271917 2 C s
155 -6.164669 6 C s 39 -5.236466 2 C s
Vector 123 Occ=0.000000D+00 E= 6.106204D-01
MO Center= -8.6D-01, 7.9D-01, 3.1D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.196635 5 C s 14 -9.522026 1 C s
16 8.234360 1 C py 72 -6.565477 3 C s
43 -6.435204 2 C s 155 -6.372299 6 C s
45 -6.221749 2 C py 132 5.597664 5 C py
39 5.406614 2 C s 74 5.255095 3 C py
Vector 124 Occ=0.000000D+00 E= 6.191008D-01
MO Center= -4.2D-02, 3.5D-01, 8.0D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.608698 3 C s 225 -9.186801 8 C s
159 8.929472 6 C s 155 -8.157917 6 C s
39 6.631700 2 C s 73 6.296886 3 C px
102 -5.620583 4 C px 126 5.527629 5 C s
16 5.343065 1 C py 43 -4.847660 2 C s
Vector 125 Occ=0.000000D+00 E= 6.291994D-01
MO Center= 5.3D-01, 9.6D-01, -7.1D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 10.954192 1 C px 159 8.805694 6 C s
225 -8.375083 8 C s 43 -8.221830 2 C s
73 7.026176 3 C px 72 -6.800752 3 C s
45 -6.412843 2 C py 161 5.153674 6 C py
126 5.059273 5 C s 221 -5.026815 8 C s
Vector 126 Occ=0.000000D+00 E= 6.347885D-01
MO Center= -6.0D-01, -2.3D-01, 9.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 17.499302 7 Cl s 130 16.949569 5 C s
132 14.322247 5 C py 14 -12.589745 1 C s
72 -11.809788 3 C s 43 -9.137156 2 C s
221 8.970400 8 C s 161 8.245379 6 C py
16 7.646043 1 C py 180 -6.888028 7 Cl s
Vector 127 Occ=0.000000D+00 E= 6.407599D-01
MO Center= -1.0D+00, -4.7D-01, 1.8D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 21.943989 8 C s 130 21.327272 5 C s
159 -16.347795 6 C s 14 -14.853541 1 C s
73 -13.551267 3 C px 126 -13.145711 5 C s
196 -12.400392 7 Cl s 72 -11.315242 3 C s
43 10.784493 2 C s 155 10.042378 6 C s
Vector 128 Occ=0.000000D+00 E= 6.458009D-01
MO Center= -8.2D-01, 4.2D-01, 2.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.754070 3 C s 196 -6.771970 7 Cl s
14 -5.489004 1 C s 130 -5.417803 5 C s
225 -5.181720 8 C s 102 -4.477676 4 C px
68 -4.035009 3 C s 221 3.959916 8 C s
159 3.901509 6 C s 131 -3.834019 5 C px
Vector 129 Occ=0.000000D+00 E= 6.507900D-01
MO Center= -1.0D+00, 4.8D-01, -2.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 40.762260 3 C s 14 -21.582658 1 C s
130 -14.199990 5 C s 160 13.933301 6 C px
225 -10.780433 8 C s 45 9.766689 2 C py
131 -9.670659 5 C px 155 -8.674002 6 C s
103 -7.645433 4 C py 68 -6.710078 3 C s
Vector 130 Occ=0.000000D+00 E= 6.617501D-01
MO Center= -5.0D-01, 7.4D-01, -5.9D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 20.243748 8 C s 159 -17.621651 6 C s
73 -13.207783 3 C px 72 -12.605652 3 C s
43 10.556619 2 C s 15 -9.341485 1 C px
44 -6.693000 2 C px 130 6.647206 5 C s
155 6.309770 6 C s 161 -5.950220 6 C py
Vector 131 Occ=0.000000D+00 E= 6.665558D-01
MO Center= -1.9D-01, -5.1D-01, -7.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 34.579097 1 C s 72 -22.741548 3 C s
103 15.290173 4 C py 130 -13.712628 5 C s
132 -12.299682 5 C py 74 -11.079332 3 C py
16 -10.537873 1 C py 131 9.481437 5 C px
160 -9.471882 6 C px 161 -8.441436 6 C py
Vector 132 Occ=0.000000D+00 E= 6.829069D-01
MO Center= -1.2D-01, 5.4D-01, 5.2D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.525940 5 C s 225 10.189514 8 C s
72 -8.979192 3 C s 159 -8.403412 6 C s
73 -7.455839 3 C px 155 7.206791 6 C s
68 -6.732562 3 C s 97 -6.222531 4 C s
45 -5.641091 2 C py 43 5.555645 2 C s
Vector 133 Occ=0.000000D+00 E= 6.841905D-01
MO Center= 1.7D-01, 1.9D-01, -4.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 11.826008 8 C s 196 -10.370061 7 Cl s
130 7.537357 5 C s 10 -7.011180 1 C s
97 6.499121 4 C s 45 -6.449828 2 C py
103 -5.878518 4 C py 102 5.186915 4 C px
322 -5.010394 13 H s 131 -4.917614 5 C px
Vector 134 Occ=0.000000D+00 E= 7.025472D-01
MO Center= 1.6D-01, 2.3D-01, -1.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.979084 1 C s 225 -8.055740 8 C s
44 7.244639 2 C px 221 -6.309046 8 C s
159 6.154454 6 C s 254 5.919523 9 O s
72 -5.177717 3 C s 68 4.679655 3 C s
126 -4.549648 5 C s 15 3.859496 1 C px
Vector 135 Occ=0.000000D+00 E= 7.247279D-01
MO Center= -3.1D-01, 2.7D-01, -6.2D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.771605 1 C s 97 -9.612127 4 C s
225 -9.429715 8 C s 72 -8.910069 3 C s
44 7.864066 2 C px 68 7.501336 3 C s
196 7.329383 7 Cl s 159 7.133124 6 C s
221 -6.901672 8 C s 15 6.608121 1 C px
Vector 136 Occ=0.000000D+00 E= 7.263620D-01
MO Center= 9.4D-01, 6.5D-01, -7.8D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.640666 3 C s 39 9.525096 2 C s
69 8.647240 3 C px 222 8.116826 8 C px
130 -7.895985 5 C s 14 -5.914520 1 C s
155 4.543687 6 C s 41 -4.257118 2 C py
221 -4.097041 8 C s 15 -4.041244 1 C px
Vector 137 Occ=0.000000D+00 E= 7.354488D-01
MO Center= -2.4D-01, 2.7D-01, -1.0D-04, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.359976 1 C s 126 7.644577 5 C s
97 -7.154529 4 C s 130 -6.871513 5 C s
16 -5.514525 1 C py 68 5.349885 3 C s
74 -5.121671 3 C py 72 -4.779479 3 C s
155 -4.714590 6 C s 223 -3.835788 8 C py
Vector 138 Occ=0.000000D+00 E= 7.440435D-01
MO Center= -5.4D-01, 6.2D-01, 5.8D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.250094 5 C s 97 -11.122588 4 C s
225 9.247119 8 C s 16 -9.024330 1 C py
43 8.067649 2 C s 159 -7.856808 6 C s
155 -7.519691 6 C s 68 7.226209 3 C s
39 -6.524616 2 C s 10 6.308391 1 C s
Vector 139 Occ=0.000000D+00 E= 7.666533D-01
MO Center= -6.0D-01, 8.1D-02, -5.2D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.198718 5 C s 10 6.822236 1 C s
68 5.982307 3 C s 155 -5.759890 6 C s
97 -4.729160 4 C s 39 -4.600055 2 C s
221 -3.698666 8 C s 14 -3.308479 1 C s
72 3.220216 3 C s 160 -3.092652 6 C px
Vector 140 Occ=0.000000D+00 E= 7.803993D-01
MO Center= 2.3D-01, 6.0D-01, 1.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.084074 1 C s 130 -11.278195 5 C s
70 -9.977156 3 C py 39 9.690812 2 C s
157 6.516300 6 C py 97 -6.039841 4 C s
99 -5.817691 4 C py 127 -5.594355 5 C px
72 -5.429816 3 C s 161 -5.258856 6 C py
Vector 141 Occ=0.000000D+00 E= 7.991634D-01
MO Center= -2.0D-01, 4.1D-01, -6.8D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.498289 6 C s 225 -8.361923 8 C s
72 -7.910526 3 C s 43 -7.392191 2 C s
39 6.428929 2 C s 15 6.263497 1 C px
44 6.199182 2 C px 130 6.134964 5 C s
221 6.022448 8 C s 73 5.920423 3 C px
Vector 142 Occ=0.000000D+00 E= 8.249534D-01
MO Center= 6.2D-01, 9.4D-01, 2.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.064996 3 C s 39 6.758693 2 C s
10 -6.300404 1 C s 97 -5.556841 4 C s
223 4.783310 8 C py 40 -4.367944 2 C px
283 -3.860198 10 O s 221 -3.682918 8 C s
250 3.528020 9 O s 11 -3.473202 1 C px
Vector 143 Occ=0.000000D+00 E= 8.421830D-01
MO Center= 4.1D-01, 6.5D-01, 1.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 8.203659 3 C py 68 7.831564 3 C s
39 -7.165088 2 C s 98 6.061479 4 C px
127 4.984604 5 C px 40 -4.779534 2 C px
128 -3.557537 5 C py 157 -3.505101 6 C py
41 3.042111 2 C py 126 2.929868 5 C s
Vector 144 Occ=0.000000D+00 E= 8.569368D-01
MO Center= -1.1D-02, 4.4D-01, 1.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.809528 3 C s 72 9.389151 3 C s
221 -6.303542 8 C s 97 -5.262729 4 C s
70 -5.163983 3 C py 283 4.845425 10 O s
130 -4.804145 5 C s 196 -4.558439 7 Cl s
40 4.286647 2 C px 98 -4.058355 4 C px
Vector 145 Occ=0.000000D+00 E= 8.769024D-01
MO Center= 6.1D-01, 5.9D-01, 1.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 7.439780 3 C py 223 -6.427624 8 C py
68 5.864217 3 C s 40 -5.337162 2 C px
39 -4.775933 2 C s 283 4.718280 10 O s
69 -4.689669 3 C px 127 4.442973 5 C px
155 4.413709 6 C s 41 4.071153 2 C py
Vector 146 Occ=0.000000D+00 E= 8.844585D-01
MO Center= 4.5D-03, 3.7D-01, -2.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.633801 3 C s 97 -9.016127 4 C s
225 -8.724927 8 C s 159 8.114698 6 C s
70 -6.619294 3 C py 99 -5.284223 4 C py
44 4.427314 2 C px 72 4.302522 3 C s
223 3.978540 8 C py 73 3.824740 3 C px
Vector 147 Occ=0.000000D+00 E= 9.049689D-01
MO Center= -5.9D-01, -3.4D-01, 8.8D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.875521 4 C s 127 -8.812337 5 C px
155 -7.285846 6 C s 180 -4.610512 7 Cl s
159 4.182105 6 C s 225 -3.884106 8 C s
15 3.056820 1 C px 43 -2.938693 2 C s
40 -2.921562 2 C px 98 -2.869106 4 C px
Vector 148 Occ=0.000000D+00 E= 9.164133D-01
MO Center= -9.7D-01, -5.0D-01, 9.1D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 8.258560 7 Cl s 225 -6.879820 8 C s
39 -6.077302 2 C s 159 5.800987 6 C s
155 -5.598314 6 C s 72 4.415280 3 C s
126 3.888391 5 C s 41 3.772338 2 C py
14 3.596784 1 C s 128 3.506606 5 C py
Vector 149 Occ=0.000000D+00 E= 9.494862D-01
MO Center= 2.5D-01, 1.8D-01, 9.2D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.597115 4 C s 70 7.729206 3 C py
39 -5.229955 2 C s 221 4.176411 8 C s
127 -4.115492 5 C px 180 4.120599 7 Cl s
128 3.934403 5 C py 223 -2.949654 8 C py
69 -2.575540 3 C px 254 -2.507924 9 O s
Vector 150 Occ=0.000000D+00 E= 9.583947D-01
MO Center= 3.2D-01, 3.8D-01, -5.7D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.092942 4 C s 70 7.266584 3 C py
72 7.047427 3 C s 221 -6.626754 8 C s
283 5.853132 10 O s 10 -5.198323 1 C s
126 -4.746228 5 C s 130 -4.579415 5 C s
14 -4.513220 1 C s 68 -3.895258 3 C s
Vector 151 Occ=0.000000D+00 E= 9.816513D-01
MO Center= -7.2D-01, 5.7D-01, -1.3D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.604614 4 C s 39 -8.603107 2 C s
10 6.116989 1 C s 130 -5.898371 5 C s
70 5.325257 3 C py 155 -5.309800 6 C s
127 -4.820484 5 C px 99 4.553997 4 C py
12 -4.443331 1 C py 41 3.764967 2 C py
Vector 152 Occ=0.000000D+00 E= 9.880612D-01
MO Center= 4.8D-01, 5.7D-01, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.939331 2 C s 128 5.925604 5 C py
180 5.775023 7 Cl s 130 5.172099 5 C s
97 -4.400574 4 C s 222 -4.179127 8 C px
250 4.081016 9 O s 99 -3.826283 4 C py
225 3.552062 8 C s 72 -3.399091 3 C s
Vector 153 Occ=0.000000D+00 E= 1.005948D+00
MO Center= 2.1D-03, 5.9D-01, 2.4D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.865452 1 C s 39 -8.854423 2 C s
155 -8.351955 6 C s 97 5.434919 4 C s
68 5.005232 3 C s 14 4.941295 1 C s
12 -4.643869 1 C py 130 -4.532237 5 C s
127 -4.498553 5 C px 41 3.964641 2 C py
Vector 154 Occ=0.000000D+00 E= 1.015954D+00
MO Center= 1.2D+00, 9.5D-01, 1.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -3.814559 6 C s 10 3.491596 1 C s
69 3.482224 3 C px 128 3.419814 5 C py
283 -3.425324 10 O s 156 -3.032955 6 C px
159 2.764296 6 C s 126 2.748346 5 C s
180 2.523356 7 Cl s 130 2.486978 5 C s
Vector 155 Occ=0.000000D+00 E= 1.029765D+00
MO Center= -3.0D-01, 6.5D-01, -7.2D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.509366 1 C s 14 4.525383 1 C s
127 -3.681990 5 C px 196 -3.622444 7 Cl s
132 -3.592866 5 C py 97 3.536200 4 C s
68 3.373686 3 C s 155 -3.348784 6 C s
12 -3.010032 1 C py 126 2.820825 5 C s
Vector 156 Occ=0.000000D+00 E= 1.046362D+00
MO Center= -2.4D-02, 5.7D-01, 1.3D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.535373 6 C s 221 6.178800 8 C s
69 -5.889574 3 C px 130 4.758076 5 C s
156 4.218761 6 C px 97 -4.091472 4 C s
10 -3.893313 1 C s 102 3.398006 4 C px
128 -3.339221 5 C py 11 -2.764008 1 C px
Vector 157 Occ=0.000000D+00 E= 1.052260D+00
MO Center= 8.6D-04, 3.4D-01, -8.0D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -10.203592 8 C s 69 9.297278 3 C px
97 6.412091 4 C s 98 -4.045303 4 C px
155 -3.866520 6 C s 39 3.642261 2 C s
225 -3.301636 8 C s 159 3.267903 6 C s
222 3.091217 8 C px 14 2.947413 1 C s
Vector 158 Occ=0.000000D+00 E= 1.074146D+00
MO Center= 1.6D+00, 9.6D-01, -5.2D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 7.935732 10 O s 72 -7.758073 3 C s
14 7.130900 1 C s 68 6.678282 3 C s
39 -6.395365 2 C s 250 5.481064 9 O s
73 5.411060 3 C px 283 -4.102338 10 O s
44 3.915053 2 C px 221 -3.550225 8 C s
Vector 159 Occ=0.000000D+00 E= 1.077960D+00
MO Center= 1.1D+00, 5.7D-01, 1.9D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.300574 2 C s 10 -10.377372 1 C s
72 10.215891 3 C s 155 9.674076 6 C s
130 -5.610202 5 C s 126 -5.379523 5 C s
14 -4.845462 1 C s 44 -4.774859 2 C px
68 -4.528460 3 C s 156 4.545041 6 C px
Vector 160 Occ=0.000000D+00 E= 1.082470D+00
MO Center= -1.9D-01, 1.2D+00, -2.2D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 9.839739 8 C s 72 -8.598622 3 C s
159 -7.567910 6 C s 39 7.369171 2 C s
70 -5.983131 3 C py 73 -5.450880 3 C px
155 -5.414227 6 C s 97 -5.170550 4 C s
130 5.165136 5 C s 10 -5.074407 1 C s
Vector 161 Occ=0.000000D+00 E= 1.096905D+00
MO Center= 1.2D+00, 9.4D-01, 1.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.725639 3 C s 130 -8.892130 5 C s
68 7.648179 3 C s 97 7.674120 4 C s
39 -6.592282 2 C s 70 5.624628 3 C py
102 -5.105368 4 C px 126 -5.110554 5 C s
40 -4.500872 2 C px 127 -4.364993 5 C px
Vector 162 Occ=0.000000D+00 E= 1.114972D+00
MO Center= 1.1D+00, 2.6D-01, -2.5D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 17.290439 6 C s 39 15.934870 2 C s
72 14.250004 3 C s 10 -13.676292 1 C s
130 -11.512344 5 C s 68 -11.048540 3 C s
225 -10.690684 8 C s 159 8.205025 6 C s
69 7.624791 3 C px 126 -6.894962 5 C s
Vector 163 Occ=0.000000D+00 E= 1.132719D+00
MO Center= 1.5D+00, 7.5D-01, -5.8D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.976074 3 C s 225 -8.567535 8 C s
279 -6.985218 10 O s 130 -6.421493 5 C s
159 5.613470 6 C s 97 -5.091375 4 C s
221 3.849960 8 C s 283 3.377636 10 O s
70 -3.360572 3 C py 226 2.777026 8 C px
Vector 164 Occ=0.000000D+00 E= 1.139983D+00
MO Center= 9.7D-01, 5.6D-01, -2.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.832910 4 C s 126 -11.716562 5 C s
10 -9.594501 1 C s 68 -9.585603 3 C s
72 -7.156899 3 C s 155 7.046286 6 C s
98 -5.349948 4 C px 254 4.733285 9 O s
221 4.681010 8 C s 39 4.539562 2 C s
Vector 165 Occ=0.000000D+00 E= 1.154111D+00
MO Center= 5.1D-01, 6.0D-01, 9.6D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -33.391299 4 C s 10 30.410711 1 C s
126 22.463625 5 C s 39 -22.177653 2 C s
155 -21.876883 6 C s 68 21.627300 3 C s
14 -12.499779 1 C s 69 -12.255302 3 C px
99 -11.517503 4 C py 156 -10.942217 6 C px
Vector 166 Occ=0.000000D+00 E= 1.163409D+00
MO Center= 7.5D-03, 4.3D-01, -2.1D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 30.504143 2 C s 155 29.241071 6 C s
68 -28.604102 3 C s 126 -26.968246 5 C s
97 26.535971 4 C s 10 -21.370215 1 C s
69 18.393876 3 C px 41 -13.125009 2 C py
99 12.823002 4 C py 156 12.530685 6 C px
Vector 167 Occ=0.000000D+00 E= 1.168870D+00
MO Center= 1.4D+00, 5.6D-02, -1.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -9.747107 2 C s 10 9.085428 1 C s
72 8.296898 3 C s 221 8.207660 8 C s
69 -7.336736 3 C px 97 -7.216416 4 C s
130 -5.518513 5 C s 98 3.953113 4 C px
157 -3.904761 6 C py 41 3.687358 2 C py
Vector 168 Occ=0.000000D+00 E= 1.172537D+00
MO Center= 2.6D-01, 6.9D-01, 9.9D-03, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 20.286346 5 C s 39 -15.523951 2 C s
68 13.639218 3 C s 97 -10.494842 4 C s
155 -8.805248 6 C s 98 8.492228 4 C px
10 8.120004 1 C s 127 6.381224 5 C px
72 6.245282 3 C s 156 -5.800928 6 C px
Vector 169 Occ=0.000000D+00 E= 1.192813D+00
MO Center= 3.8D-01, 7.6D-02, -1.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.615000 3 C s 130 -13.815817 5 C s
39 -10.793222 2 C s 126 9.392147 5 C s
68 8.905427 3 C s 221 -8.509459 8 C s
225 -5.370974 8 C s 41 5.014440 2 C py
132 -4.965417 5 C py 250 4.955372 9 O s
Vector 170 Occ=0.000000D+00 E= 1.203232D+00
MO Center= 6.7D-01, 8.2D-01, -2.5D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.669056 3 C s 10 15.145246 1 C s
155 -14.792978 6 C s 221 -11.004025 8 C s
222 7.684186 8 C px 43 -6.593262 2 C s
159 6.591790 6 C s 73 6.544352 3 C px
156 -6.338513 6 C px 69 6.019503 3 C px
Vector 171 Occ=0.000000D+00 E= 1.228939D+00
MO Center= 5.3D-01, 8.9D-01, -9.5D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.696075 3 C s 14 -11.541463 1 C s
225 -11.172633 8 C s 10 7.213861 1 C s
131 -6.949683 5 C px 159 6.234558 6 C s
130 -5.557547 5 C s 221 -4.852378 8 C s
250 -4.543641 9 O s 161 4.087175 6 C py
Vector 172 Occ=0.000000D+00 E= 1.239174D+00
MO Center= 1.7D+00, 2.2D-01, -1.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.950326 6 C s 126 -8.570577 5 C s
72 -8.091447 3 C s 69 7.169043 3 C px
10 -6.786820 1 C s 14 6.449228 1 C s
97 5.901670 4 C s 221 -5.566633 8 C s
222 4.887681 8 C px 98 -4.613783 4 C px
Vector 173 Occ=0.000000D+00 E= 1.248410D+00
MO Center= 2.6D-01, 5.4D-01, -1.7D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.651131 3 C s 126 11.404871 5 C s
130 -11.243466 5 C s 221 -8.464997 8 C s
11 5.708807 1 C px 98 4.973557 4 C px
40 4.931387 2 C px 44 -4.766397 2 C px
15 -4.398893 1 C px 157 3.983305 6 C py
Vector 174 Occ=0.000000D+00 E= 1.272053D+00
MO Center= -3.9D-01, 9.8D-01, 1.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.003341 3 C s 159 10.790916 6 C s
11 -10.390058 1 C px 40 -9.625321 2 C px
39 8.943463 2 C s 43 -8.789714 2 C s
225 -8.778823 8 C s 130 8.200059 5 C s
15 8.042216 1 C px 72 -7.321533 3 C s
Vector 175 Occ=0.000000D+00 E= 1.287551D+00
MO Center= -5.5D-01, 7.9D-01, 1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -8.936074 8 C s 39 8.574660 2 C s
10 -7.710971 1 C s 126 7.335882 5 C s
225 -7.341108 8 C s 159 6.568201 6 C s
69 6.486674 3 C px 14 5.256749 1 C s
130 -4.913837 5 C s 73 4.244298 3 C px
Vector 176 Occ=0.000000D+00 E= 1.292739D+00
MO Center= -5.6D-01, 5.0D-01, -2.8D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.001372 3 C s 130 -10.989338 5 C s
126 10.735701 5 C s 225 -7.971486 8 C s
68 -5.161651 3 C s 97 -4.705675 4 C s
159 4.155540 6 C s 155 -3.655659 6 C s
102 -3.143139 4 C px 250 -3.080606 9 O s
Vector 177 Occ=0.000000D+00 E= 1.304676D+00
MO Center= 3.7D-01, 6.4D-01, -1.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.950138 3 C s 155 -9.579335 6 C s
221 -9.109129 8 C s 68 -8.903806 3 C s
159 7.423836 6 C s 225 -7.233896 8 C s
39 6.981318 2 C s 14 -6.832854 1 C s
250 6.048073 9 O s 43 -5.923265 2 C s
Vector 178 Occ=0.000000D+00 E= 1.317898D+00
MO Center= -8.3D-01, 1.0D+00, 3.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 15.295699 1 C s 14 -10.823994 1 C s
72 7.496806 3 C s 157 -7.228553 6 C py
126 -5.953582 5 C s 12 -4.526426 1 C py
130 4.463983 5 C s 221 -4.188556 8 C s
97 -4.066379 4 C s 127 3.837053 5 C px
Vector 179 Occ=0.000000D+00 E= 1.333039D+00
MO Center= -2.6D-01, 7.6D-01, 4.6D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.717208 3 C s 72 -7.418223 3 C s
10 -6.526139 1 C s 14 5.384109 1 C s
225 4.822597 8 C s 157 4.479108 6 C py
99 -4.050716 4 C py 159 -3.732877 6 C s
279 3.512686 10 O s 127 -3.450147 5 C px
Vector 180 Occ=0.000000D+00 E= 1.340712D+00
MO Center= -6.4D-01, 1.9D-01, -1.5D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -11.246948 5 C s 97 10.946965 4 C s
68 4.978168 3 C s 132 -4.723076 5 C py
196 -4.604310 7 Cl s 98 -4.556779 4 C px
127 -4.553781 5 C px 39 -4.297287 2 C s
128 -3.582577 5 C py 160 3.365313 6 C px
Vector 181 Occ=0.000000D+00 E= 1.346994D+00
MO Center= -3.8D-01, 3.7D-01, 2.5D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.692954 4 C s 132 -6.209101 5 C py
196 -5.902679 7 Cl s 99 3.173705 4 C py
16 -3.100874 1 C py 68 -2.812245 3 C s
73 2.722908 3 C px 128 -2.592207 5 C py
131 -2.517017 5 C px 221 2.443248 8 C s
Vector 182 Occ=0.000000D+00 E= 1.350980D+00
MO Center= -4.8D-01, 3.2D-01, 8.7D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 18.832826 5 C s 225 -8.453765 8 C s
72 8.034663 3 C s 97 -6.589058 4 C s
68 -6.061543 3 C s 39 5.271548 2 C s
132 -5.070126 5 C py 98 4.882029 4 C px
196 -4.780803 7 Cl s 127 4.521683 5 C px
Vector 183 Occ=0.000000D+00 E= 1.368092D+00
MO Center= -2.2D-01, 4.9D-01, 7.8D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.167099 4 C s 68 -8.352991 3 C s
225 -6.751820 8 C s 159 5.473477 6 C s
127 -5.232659 5 C px 155 -4.569924 6 C s
10 4.262201 1 C s 126 -4.180330 5 C s
14 3.975113 1 C s 43 -3.949237 2 C s
Vector 184 Occ=0.000000D+00 E= 1.387226D+00
MO Center= -1.5D-01, 5.5D-01, -2.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -11.683258 3 C s 39 11.296096 2 C s
155 10.089593 6 C s 14 8.565025 1 C s
126 -6.437413 5 C s 221 6.325500 8 C s
69 5.103163 3 C px 103 4.522749 4 C py
97 4.273263 4 C s 321 3.867883 13 H s
Vector 185 Occ=0.000000D+00 E= 1.393993D+00
MO Center= -4.3D-01, 9.7D-01, -2.0D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 16.463271 4 C s 39 -11.016351 2 C s
155 -9.576211 6 C s 68 -8.821069 3 C s
10 7.647473 1 C s 221 5.828809 8 C s
127 -5.599365 5 C px 69 5.249879 3 C px
15 4.974502 1 C px 70 4.795542 3 C py
Vector 186 Occ=0.000000D+00 E= 1.414652D+00
MO Center= 6.1D-01, 7.6D-01, 1.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 9.563790 2 C px 11 9.201528 1 C px
39 -9.173629 2 C s 157 8.111066 6 C py
70 -7.963747 3 C py 127 -7.735667 5 C px
10 7.020631 1 C s 98 -6.136882 4 C px
68 5.907461 3 C s 221 -5.917819 8 C s
Vector 187 Occ=0.000000D+00 E= 1.424089D+00
MO Center= -3.5D-01, 1.3D+00, 2.3D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 23.709169 6 C s 126 -17.957973 5 C s
10 -16.540167 1 C s 130 12.619357 5 C s
68 -11.731708 3 C s 72 -11.088933 3 C s
97 10.422582 4 C s 12 6.228093 1 C py
41 -6.146478 2 C py 45 -6.089173 2 C py
Vector 188 Occ=0.000000D+00 E= 1.443823D+00
MO Center= -2.6D-01, 6.5D-01, 6.0D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -19.842011 3 C s 39 19.562721 2 C s
97 17.082846 4 C s 10 -13.378720 1 C s
72 13.265123 3 C s 126 -12.703268 5 C s
130 -8.288230 5 C s 221 6.692935 8 C s
159 5.959488 6 C s 225 -5.794557 8 C s
Vector 189 Occ=0.000000D+00 E= 1.455872D+00
MO Center= 6.4D-01, 3.8D-01, 2.4D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 19.945625 3 C py 39 -14.536743 2 C s
97 13.775032 4 C s 99 10.590666 4 C py
126 -9.863798 5 C s 40 -8.212027 2 C px
98 7.884966 4 C px 157 -7.889124 6 C py
41 7.651170 2 C py 155 7.570036 6 C s
Vector 190 Occ=0.000000D+00 E= 1.473496D+00
MO Center= 7.9D-01, 4.9D-01, -2.0D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.588249 3 C s 225 -10.132893 8 C s
155 -8.377187 6 C s 159 6.820055 6 C s
68 -6.772125 3 C s 130 -6.552382 5 C s
221 -4.991911 8 C s 43 -4.761707 2 C s
160 4.157981 6 C px 235 4.102490 8 C dxx
Vector 191 Occ=0.000000D+00 E= 1.504615D+00
MO Center= 6.7D-02, 4.0D-01, 2.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -21.019453 4 C s 68 20.466138 3 C s
126 18.199229 5 C s 39 -17.327270 2 C s
10 16.081495 1 C s 155 -16.138689 6 C s
14 5.401642 1 C s 156 -4.129095 6 C px
128 3.991408 5 C py 222 3.777797 8 C px
Vector 192 Occ=0.000000D+00 E= 1.518464D+00
MO Center= -5.5D-01, 6.2D-01, -1.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -11.453938 6 C s 10 11.321332 1 C s
39 -10.494653 2 C s 72 8.165010 3 C s
126 7.998627 5 C s 97 -7.324101 4 C s
68 6.777223 3 C s 14 -5.352214 1 C s
98 4.428848 4 C px 127 3.556340 5 C px
Vector 193 Occ=0.000000D+00 E= 1.527881D+00
MO Center= -8.6D-01, 9.5D-01, 7.6D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.813512 1 C s 97 -13.800413 4 C s
130 -11.914867 5 C s 72 -10.502973 3 C s
10 -9.333964 1 C s 16 -8.952364 1 C py
74 -7.528614 3 C py 103 7.367160 4 C py
132 -6.830723 5 C py 68 6.517554 3 C s
Vector 194 Occ=0.000000D+00 E= 1.578239D+00
MO Center= 1.4D+00, 1.9D-01, -2.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.546103 3 C s 39 -11.230424 2 C s
10 8.078796 1 C s 14 -7.832313 1 C s
221 -6.848484 8 C s 126 6.619293 5 C s
97 -6.352560 4 C s 130 5.133537 5 C s
99 -4.793136 4 C py 155 -4.412064 6 C s
Vector 195 Occ=0.000000D+00 E= 1.593759D+00
MO Center= 1.3D+00, 1.1D+00, 1.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 7.482163 8 C s 130 5.898941 5 C s
72 -5.529086 3 C s 283 -4.868538 10 O s
225 4.385286 8 C s 68 -3.635188 3 C s
69 3.607388 3 C px 235 -3.540810 8 C dxx
217 -3.285835 8 C s 41 -2.951774 2 C py
Vector 196 Occ=0.000000D+00 E= 1.651958D+00
MO Center= 2.7D-01, 5.9D-01, -2.4D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.307130 3 C s 130 -9.593886 5 C s
225 -5.804556 8 C s 160 4.892866 6 C px
70 4.693590 3 C py 45 4.187464 2 C py
97 3.582424 4 C s 159 3.455837 6 C s
102 -3.326016 4 C px 99 3.101490 4 C py
Vector 197 Occ=0.000000D+00 E= 1.657940D+00
MO Center= 5.8D-01, 9.4D-01, -8.8D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.346229 2 C s 72 -7.322880 3 C s
10 -6.212695 1 C s 68 -5.649316 3 C s
130 4.044427 5 C s 155 3.497197 6 C s
41 -3.400722 2 C py 126 -3.299306 5 C s
69 3.235036 3 C px 97 2.795946 4 C s
Vector 198 Occ=0.000000D+00 E= 1.669612D+00
MO Center= 5.3D-01, 4.6D-01, -7.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.516529 3 C s 130 -9.882160 5 C s
221 -4.482053 8 C s 70 -4.424617 3 C py
40 4.084656 2 C px 98 -3.952068 4 C px
45 3.796200 2 C py 157 3.471963 6 C py
180 3.248347 7 Cl s 127 -3.195112 5 C px
Vector 199 Occ=0.000000D+00 E= 1.696295D+00
MO Center= -2.8D-01, 2.1D-01, 9.4D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.184879 3 C s 14 -8.896862 1 C s
155 -6.902177 6 C s 68 6.445106 3 C s
103 -4.850060 4 C py 225 -4.687852 8 C s
99 -4.432810 4 C py 126 4.086405 5 C s
39 -3.864653 2 C s 161 3.844712 6 C py
Vector 200 Occ=0.000000D+00 E= 1.754977D+00
MO Center= 1.2D+00, 9.5D-01, 1.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.844549 2 C s 68 -6.079004 3 C s
10 -4.447231 1 C s 155 4.352445 6 C s
72 4.137550 3 C s 196 -3.560710 7 Cl s
97 3.286952 4 C s 126 -3.030537 5 C s
41 -2.939192 2 C py 83 2.907515 3 C dxy
Vector 201 Occ=0.000000D+00 E= 1.792673D+00
MO Center= -1.5D+00, -1.7D+00, 4.8D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -14.766634 7 Cl s 180 14.585455 7 Cl s
97 8.861985 4 C s 155 7.808263 6 C s
132 -7.367423 5 C py 126 -7.223442 5 C s
43 6.033427 2 C s 209 -4.933764 7 Cl dyy
206 -4.603083 7 Cl dxx 211 -4.564731 7 Cl dzz
Vector 202 Occ=0.000000D+00 E= 1.826046D+00
MO Center= -3.6D-01, -9.7D-02, 9.4D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.979173 3 C s 14 -3.676676 1 C s
170 -3.395823 6 C dxy 68 -3.300904 3 C s
141 2.727608 5 C dxy 112 2.624860 4 C dxy
97 2.592866 4 C s 127 -2.395970 5 C px
69 2.207120 3 C px 40 2.131423 2 C px
Vector 203 Occ=0.000000D+00 E= 1.864698D+00
MO Center= 2.3D+00, 1.9D-01, -2.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 2.943775 8 C dxx 250 -2.614274 9 O s
180 2.514955 7 Cl s 14 2.256076 1 C s
217 2.210791 8 C s 127 2.157777 5 C px
238 2.099280 8 C dyy 155 2.076586 6 C s
82 -2.025775 3 C dxx 225 -2.000906 8 C s
Vector 204 Occ=0.000000D+00 E= 1.913032D+00
MO Center= 1.3D-02, 4.8D-01, 4.6D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.565551 3 C py 10 4.968907 1 C s
155 -4.614742 6 C s 97 3.987159 4 C s
39 -3.711178 2 C s 12 -3.563230 1 C py
157 -3.456654 6 C py 83 3.315982 3 C dxy
99 2.757727 4 C py 170 2.524201 6 C dxy
Vector 205 Occ=0.000000D+00 E= 1.960701D+00
MO Center= -3.7D-01, 8.0D-01, 4.6D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.286266 2 C s 27 -3.773764 1 C dyy
320 -3.644565 13 H s 10 -3.376388 1 C s
114 3.320712 4 C dyy 169 3.255451 6 C dxx
225 3.099879 8 C s 11 -3.054657 1 C px
330 -3.056982 14 H s 112 -3.002248 4 C dxy
Vector 206 Occ=0.000000D+00 E= 1.974913D+00
MO Center= -6.1D-01, 5.4D-01, -1.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.637053 1 C s 196 5.057108 7 Cl s
25 4.856683 1 C dxy 54 4.596421 2 C dxy
14 4.166980 1 C s 180 -4.024345 7 Cl s
39 -3.850437 2 C s 170 3.370187 6 C dxy
72 -3.324188 3 C s 155 -2.423512 6 C s
Vector 207 Occ=0.000000D+00 E= 1.987560D+00
MO Center= -7.4D-01, 1.4D-03, 1.3D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.573870 1 C s 196 -6.515315 7 Cl s
180 5.437199 7 Cl s 97 -5.346825 4 C s
126 5.185344 5 C s 320 5.141402 13 H s
155 -5.111957 6 C s 169 -4.783598 6 C dxx
72 4.540945 3 C s 114 -4.097849 4 C dyy
Vector 208 Occ=0.000000D+00 E= 2.019294D+00
MO Center= 3.8D-01, 6.6D-02, -1.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 4.366217 5 C dxy 112 4.133259 4 C dxy
68 3.810259 3 C s 320 3.651690 13 H s
111 -3.601231 4 C dxx 169 -3.369329 6 C dxx
72 3.332387 3 C s 85 3.307425 3 C dyy
330 3.232000 14 H s 25 -2.687896 1 C dxy
Vector 209 Occ=0.000000D+00 E= 2.034854D+00
MO Center= 1.8D+00, 6.9D-01, 3.0D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.290353 3 C s 97 -4.134507 4 C s
126 3.674351 5 C s 180 3.522592 7 Cl s
196 -3.341680 7 Cl s 155 -2.884563 6 C s
225 2.753529 8 C s 159 -2.686901 6 C s
128 2.438667 5 C py 43 2.411662 2 C s
Vector 210 Occ=0.000000D+00 E= 2.102624D+00
MO Center= -3.2D-01, 2.6D-01, 6.9D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.312365 5 C s 155 -7.550979 6 C s
10 7.378638 1 C s 97 -6.164687 4 C s
39 -5.797746 2 C s 141 -5.790935 5 C dxy
72 5.378381 3 C s 35 -5.186540 2 C s
156 -5.108697 6 C px 330 -4.918101 14 H s
Vector 211 Occ=0.000000D+00 E= 2.148557D+00
MO Center= 1.3D+00, 6.4D-01, 1.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.582221 3 C s 54 5.292247 2 C dxy
310 -4.560824 12 H s 39 -4.483795 2 C s
82 -4.475890 3 C dxx 112 -4.453338 4 C dxy
25 3.597724 1 C dxy 320 -3.452829 13 H s
221 -3.350901 8 C s 225 3.291275 8 C s
Vector 212 Occ=0.000000D+00 E= 2.206460D+00
MO Center= 7.6D-01, 4.6D-01, -7.2D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.672180 3 C s 112 5.985046 4 C dxy
85 -5.381979 3 C dyy 6 -4.887352 1 C s
53 4.193019 2 C dxx 151 4.104820 6 C s
225 -3.968445 8 C s 320 3.797522 13 H s
97 3.695439 4 C s 172 3.713355 6 C dyy
Vector 213 Occ=0.000000D+00 E= 2.254873D+00
MO Center= -8.9D-02, 7.5D-01, 3.1D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 11.132752 1 C dxy 300 10.857787 11 H s
10 9.204204 1 C s 54 8.217963 2 C dxy
310 -8.045503 12 H s 27 -7.535861 1 C dyy
169 7.252284 6 C dxx 330 -7.103214 14 H s
39 -6.904432 2 C s 6 -6.259617 1 C s
Vector 214 Occ=0.000000D+00 E= 2.261238D+00
MO Center= -2.0D+00, -2.3D+00, 5.0D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -2.123144 7 Cl pz 189 1.936333 7 Cl pz
195 1.244048 7 Cl pz 183 -0.755163 7 Cl pz
72 0.628568 3 C s 199 -0.549946 7 Cl pz
68 0.502271 3 C s 130 -0.468802 5 C s
10 0.458131 1 C s 144 -0.425314 5 C dyz
Vector 215 Occ=0.000000D+00 E= 2.290198D+00
MO Center= 2.3D+00, 1.6D+00, 3.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 7.234921 15 H s 68 -4.389353 3 C s
279 -4.304269 10 O s 69 -3.814901 3 C px
222 -3.802158 8 C px 281 -3.671381 10 O py
280 3.139090 10 O px 14 -2.700653 1 C s
64 2.314801 3 C s 73 -2.253816 3 C px
Vector 216 Occ=0.000000D+00 E= 2.347030D+00
MO Center= -1.7D+00, -2.0D+00, 9.1D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 3.178010 10 O s 202 1.620692 7 Cl dxz
72 1.379270 3 C s 280 -1.268863 10 O px
25 -1.232887 1 C dxy 310 1.172667 12 H s
340 -1.122625 15 H s 54 -1.113696 2 C dxy
82 1.078656 3 C dxx 208 -1.068172 7 Cl dxz
Vector 217 Occ=0.000000D+00 E= 2.362910D+00
MO Center= 7.9D-01, 9.7D-02, 7.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 9.826610 10 O s 25 -4.061851 1 C dxy
280 -3.777063 10 O px 300 -3.721540 11 H s
310 3.615089 12 H s 54 -3.442685 2 C dxy
217 -3.287246 8 C s 340 -3.089653 15 H s
82 3.027695 3 C dxx 223 -3.003619 8 C py
Vector 218 Occ=0.000000D+00 E= 2.390987D+00
MO Center= 1.5D-01, -5.6D-01, 6.3D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 7.405281 10 O s 39 5.114396 2 C s
10 -4.718997 1 C s 310 4.712534 12 H s
56 -4.617845 2 C dyy 236 -3.693959 8 C dxy
25 -3.387348 1 C dxy 35 -3.381118 2 C s
300 -3.279052 11 H s 54 -3.224313 2 C dxy
Vector 219 Occ=0.000000D+00 E= 2.414257D+00
MO Center= -1.5D+00, -1.9D+00, 2.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -5.376846 5 C s 72 4.944548 3 C s
126 -4.607546 5 C s 39 3.269630 2 C s
98 -2.320701 4 C px 236 -2.224544 8 C dxy
169 -2.041242 6 C dxx 300 -2.009066 11 H s
330 1.948505 14 H s 56 -1.911626 2 C dyy
Vector 220 Occ=0.000000D+00 E= 2.445027D+00
MO Center= -1.1D-02, -3.8D-01, 1.7D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 5.196549 3 C dxy 236 5.181313 8 C dxy
10 5.054408 1 C s 300 4.868606 11 H s
25 4.748952 1 C dxy 310 -4.333081 12 H s
56 4.292069 2 C dyy 39 -4.144621 2 C s
27 -3.538865 1 C dyy 35 3.490493 2 C s
Vector 221 Occ=0.000000D+00 E= 2.479950D+00
MO Center= -2.0D+00, -2.3D+00, 3.9D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 1.723484 7 Cl dyz 210 -1.520500 7 Cl dyz
202 0.830237 7 Cl dxz 208 -0.733005 7 Cl dxz
144 -0.610744 5 C dyz 129 0.483008 5 C pz
72 -0.456099 3 C s 225 0.437947 8 C s
221 0.364203 8 C s 159 -0.325306 6 C s
Vector 222 Occ=0.000000D+00 E= 2.566996D+00
MO Center= 2.5D+00, 1.3D-02, -3.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 11.045658 9 O s 217 -4.428171 8 C s
72 -4.366743 3 C s 223 4.359840 8 C py
252 3.650835 9 O py 39 3.580233 2 C s
225 3.568107 8 C s 251 -3.532721 9 O px
238 -3.332238 8 C dyy 283 -3.115036 10 O s
Vector 223 Occ=0.000000D+00 E= 2.573723D+00
MO Center= 2.4D+00, 7.7D-01, 3.7D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.006645 3 C s 14 -4.213486 1 C s
130 -4.204443 5 C s 44 -3.850398 2 C px
250 3.749669 9 O s 221 -3.480186 8 C s
235 -2.386089 8 C dxx 102 -2.338363 4 C px
340 -2.277094 15 H s 252 2.241974 9 O py
Vector 224 Occ=0.000000D+00 E= 2.610230D+00
MO Center= -8.4D-01, 9.1D-02, -1.5D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.306477 4 C s 126 -3.039898 5 C s
68 -2.144287 3 C s 250 1.918968 9 O s
72 -1.829874 3 C s 10 -1.681270 1 C s
39 1.658723 2 C s 180 1.407551 7 Cl s
196 1.194819 7 Cl s 169 -1.110987 6 C dxx
Vector 225 Occ=0.000000D+00 E= 2.622613D+00
MO Center= -1.6D+00, -1.7D+00, 2.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.351593 5 C s 155 -7.322157 6 C s
10 5.737217 1 C s 39 -4.210205 2 C s
180 -4.226949 7 Cl s 68 4.002577 3 C s
97 -3.994125 4 C s 169 3.728523 6 C dxx
330 -3.435316 14 H s 320 -2.754940 13 H s
Vector 226 Occ=0.000000D+00 E= 2.640752D+00
MO Center= -1.6D+00, -1.8D+00, 2.4D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.770381 4 C s 155 -5.853125 6 C s
127 -5.537132 5 C px 39 -3.227398 2 C s
10 3.121322 1 C s 70 3.083878 3 C py
98 -2.552085 4 C px 126 -2.436208 5 C s
112 2.327749 4 C dxy 68 -1.952562 3 C s
Vector 227 Occ=0.000000D+00 E= 2.717474D+00
MO Center= 2.0D+00, 1.4D+00, 2.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -2.513386 4 C s 279 2.488237 10 O s
225 -2.462508 8 C s 159 2.327820 6 C s
14 2.296729 1 C s 44 2.139738 2 C px
235 -1.780022 8 C dxx 126 1.723639 5 C s
73 1.691529 3 C px 68 1.663284 3 C s
Vector 228 Occ=0.000000D+00 E= 2.769966D+00
MO Center= -1.3D+00, 5.4D-01, 1.6D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.242048 1 C pz 125 -1.161705 5 C pz
5 -0.919723 1 C pz 221 0.906288 8 C s
121 0.843458 5 C pz 72 -0.835895 3 C s
39 -0.819779 2 C s 173 -0.739335 6 C dyz
126 0.671909 5 C s 69 -0.628011 3 C px
Vector 229 Occ=0.000000D+00 E= 2.788413D+00
MO Center= -1.2D+00, 4.8D-01, 1.4D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.874150 1 C s 154 -1.375440 6 C pz
72 -1.219251 3 C s 150 1.000737 6 C pz
44 0.780947 2 C px 279 0.777063 10 O s
38 0.767402 2 C pz 69 0.752432 3 C px
283 -0.743697 10 O s 73 0.734632 3 C px
Vector 230 Occ=0.000000D+00 E= 2.812551D+00
MO Center= -8.5D-01, 5.1D-01, 7.6D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.821404 11 H s 14 3.310655 1 C s
69 3.044041 3 C px 27 -2.571047 1 C dyy
25 2.495062 1 C dxy 159 2.243399 6 C s
130 -2.226861 5 C s 6 -2.170405 1 C s
141 -2.097225 5 C dxy 225 -2.055010 8 C s
Vector 231 Occ=0.000000D+00 E= 2.841121D+00
MO Center= 2.0D-02, 6.5D-01, 9.3D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 2.192392 11 H s 159 2.078206 6 C s
320 -2.072437 13 H s 97 1.957415 4 C s
69 1.889635 3 C px 112 -1.846447 4 C dxy
221 -1.773232 8 C s 16 1.687761 1 C py
83 -1.678216 3 C dxy 114 1.593102 4 C dyy
Vector 232 Occ=0.000000D+00 E= 2.865467D+00
MO Center= 3.0D-01, 5.9D-01, -6.6D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -3.019307 3 C s 14 2.768455 1 C s
97 -1.495621 4 C s 221 1.387359 8 C s
283 -1.296362 10 O s 127 1.203641 5 C px
68 1.007156 3 C s 96 -0.985378 4 C pz
126 0.985784 5 C s 320 0.980189 13 H s
Vector 233 Occ=0.000000D+00 E= 2.890160D+00
MO Center= -2.4D-01, 1.3D-01, -1.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 2.471005 5 C dxy 310 2.358245 12 H s
180 -2.314522 7 Cl s 191 -1.987942 7 Cl py
169 -1.892189 6 C dxx 143 1.871346 5 C dyy
41 -1.663534 2 C py 330 1.636499 14 H s
128 -1.361437 5 C py 225 1.291649 8 C s
Vector 234 Occ=0.000000D+00 E= 2.904454D+00
MO Center= 3.2D-01, 2.1D-01, -2.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.830166 5 C s 14 -3.166478 1 C s
141 -2.171613 5 C dxy 132 1.837672 5 C py
180 1.683069 7 Cl s 74 1.636046 3 C py
310 -1.617759 12 H s 161 1.608301 6 C py
16 1.579343 1 C py 191 1.584032 7 Cl py
Vector 235 Occ=0.000000D+00 E= 2.991831D+00
MO Center= -9.8D-01, 6.7D-01, 1.9D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 5.380145 14 H s 155 5.076252 6 C s
156 4.645424 6 C px 68 3.868241 3 C s
39 -3.672630 2 C s 69 -3.582505 3 C px
41 3.563364 2 C py 169 -2.954428 6 C dxx
310 -2.904017 12 H s 97 -2.770687 4 C s
Vector 236 Occ=0.000000D+00 E= 3.005062D+00
MO Center= -3.5D-01, -1.5D-01, -2.2D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.732313 4 C s 320 4.365460 13 H s
99 4.276913 4 C py 10 3.758410 1 C s
39 -3.612103 2 C s 126 -3.467290 5 C s
98 -3.154558 4 C px 93 -2.925854 4 C s
310 -2.909942 12 H s 128 -2.852339 5 C py
Vector 237 Occ=0.000000D+00 E= 3.027123D+00
MO Center= -3.6D-01, 4.3D-01, -7.8D-04, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -3.596031 8 C s 130 -3.419299 5 C s
10 3.350631 1 C s 72 3.151973 3 C s
159 3.153672 6 C s 73 2.744465 3 C px
97 2.724911 4 C s 320 2.387011 13 H s
102 -2.320932 4 C px 14 2.270295 1 C s
Vector 238 Occ=0.000000D+00 E= 3.048402D+00
MO Center= -4.1D-01, 5.1D-01, 1.1D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.850709 5 C s 225 1.752789 8 C s
283 -1.700629 10 O s 10 1.350226 1 C s
72 -1.335239 3 C s 221 1.283641 8 C s
14 -1.075717 1 C s 279 0.996028 10 O s
155 -0.979045 6 C s 320 0.973524 13 H s
Vector 239 Occ=0.000000D+00 E= 3.087403D+00
MO Center= -3.2D-01, 6.1D-01, 3.3D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.762500 6 C s 126 -1.584943 5 C s
156 1.165935 6 C px 330 1.170255 14 H s
320 1.153481 13 H s 68 1.119619 3 C s
128 -1.083552 5 C py 10 -1.069361 1 C s
112 1.001550 4 C dxy 141 0.918848 5 C dxy
Vector 240 Occ=0.000000D+00 E= 3.123627D+00
MO Center= -6.4D-01, 5.6D-01, 1.8D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.935043 3 C pz 125 0.913729 5 C pz
38 -0.846468 2 C pz 154 -0.834937 6 C pz
28 -0.798452 1 C dyz 9 0.759305 1 C pz
96 -0.703304 4 C pz 84 -0.663314 3 C dxz
57 0.634367 2 C dyz 171 -0.636854 6 C dxz
Vector 241 Occ=0.000000D+00 E= 3.147324D+00
MO Center= 1.0D+00, 6.8D-01, 6.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 6.171830 10 O s 39 -4.143290 2 C s
126 4.076309 5 C s 283 -3.279440 10 O s
225 3.170257 8 C s 97 -2.703101 4 C s
250 -2.317904 9 O s 10 2.260232 1 C s
68 2.244707 3 C s 141 -2.180971 5 C dxy
Vector 242 Occ=0.000000D+00 E= 3.169601D+00
MO Center= 1.6D+00, 4.1D-02, -3.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 8.150502 9 O s 97 -5.758547 4 C s
225 3.275394 8 C s 126 3.105040 5 C s
68 2.995796 3 C s 69 -2.855473 3 C px
159 -2.722031 6 C s 254 -2.600995 9 O s
267 -2.303684 9 O dyy 269 -2.250452 9 O dzz
Vector 243 Occ=0.000000D+00 E= 3.196901D+00
MO Center= -3.8D-01, 3.1D-01, -1.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.242178 5 C s 97 -4.088003 4 C s
69 -3.090618 3 C px 99 -2.776242 4 C py
10 2.761640 1 C s 250 -2.738378 9 O s
300 -2.613406 11 H s 68 2.307608 3 C s
221 2.317520 8 C s 56 -1.975794 2 C dyy
Vector 244 Occ=0.000000D+00 E= 3.209312D+00
MO Center= 7.7D-01, 6.3D-01, 5.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -3.916047 4 C s 72 3.776172 3 C s
279 -3.370825 10 O s 225 -3.129098 8 C s
10 3.110380 1 C s 283 2.516017 10 O s
39 -2.344069 2 C s 159 2.178903 6 C s
127 2.157943 5 C px 221 -2.165984 8 C s
Vector 245 Occ=0.000000D+00 E= 3.220988D+00
MO Center= -1.6D-01, 2.5D-01, -3.3D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.322335 6 C s 39 4.281492 2 C s
130 -4.300710 5 C s 97 3.647760 4 C s
10 -3.620380 1 C s 68 -3.263563 3 C s
72 2.668083 3 C s 132 -2.385610 5 C py
69 2.263092 3 C px 250 -2.259184 9 O s
Vector 246 Occ=0.000000D+00 E= 3.258521D+00
MO Center= 9.0D-03, 5.8D-01, -1.1D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.739576 5 C s 225 2.430327 8 C s
72 -2.364256 3 C s 97 -2.257976 4 C s
10 1.949294 1 C s 159 -1.690288 6 C s
14 -1.625828 1 C s 126 -1.468424 5 C s
279 1.339983 10 O s 157 -1.183486 6 C py
Vector 247 Occ=0.000000D+00 E= 3.288142D+00
MO Center= -1.5D-01, 8.4D-01, 3.3D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.397945 3 C s 10 2.900607 1 C s
97 -2.704230 4 C s 279 1.860113 10 O s
130 1.830046 5 C s 126 -1.665006 5 C s
155 -1.419772 6 C s 310 -1.363947 12 H s
99 -1.266763 4 C py 41 1.221554 2 C py
Vector 248 Occ=0.000000D+00 E= 3.296514D+00
MO Center= -2.2D-01, 2.5D-01, -3.0D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.462625 1 C s 126 -1.844141 5 C s
279 1.615281 10 O s 157 -1.382562 6 C py
97 -1.355332 4 C s 130 1.323881 5 C s
250 -1.275517 9 O s 310 -1.118187 12 H s
68 1.070157 3 C s 12 -0.885322 1 C py
Vector 249 Occ=0.000000D+00 E= 3.317235D+00
MO Center= -2.5D-01, 4.5D-01, -3.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.144620 1 C s 97 -3.074815 4 C s
68 2.869903 3 C s 72 2.190879 3 C s
221 -1.883219 8 C s 250 -1.711570 9 O s
16 1.668565 1 C py 14 -1.548198 1 C s
43 -1.486367 2 C s 225 -1.448448 8 C s
Vector 250 Occ=0.000000D+00 E= 3.336160D+00
MO Center= -7.4D-01, 5.0D-01, 2.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.712384 4 C s 39 -2.500985 2 C s
10 -2.356419 1 C s 72 -2.175598 3 C s
70 2.129831 3 C py 68 2.007026 3 C s
14 1.967530 1 C s 279 1.877941 10 O s
16 -1.723715 1 C py 127 -1.338782 5 C px
Vector 251 Occ=0.000000D+00 E= 3.340928D+00
MO Center= -7.0D-01, 7.9D-01, -3.1D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -6.300014 4 C s 10 6.257428 1 C s
130 5.737145 5 C s 72 -5.629751 3 C s
155 -4.083214 6 C s 156 -2.918362 6 C px
70 -2.702750 3 C py 68 2.564541 3 C s
15 2.366418 1 C px 128 2.292082 5 C py
Vector 252 Occ=0.000000D+00 E= 3.350330D+00
MO Center= -3.9D-01, 5.2D-01, -1.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.013745 1 C s 39 -6.056781 2 C s
72 4.678884 3 C s 68 -4.606757 3 C s
126 4.461518 5 C s 97 -3.674772 4 C s
330 -3.085677 14 H s 11 2.876423 1 C px
40 2.260971 2 C px 6 -2.207861 1 C s
Vector 253 Occ=0.000000D+00 E= 3.365822D+00
MO Center= 1.6D-01, 5.8D-01, -2.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.814476 2 C s 68 -7.560731 3 C s
155 6.541000 6 C s 10 -6.063150 1 C s
72 -5.267154 3 C s 126 -4.522479 5 C s
97 3.507225 4 C s 41 -3.424272 2 C py
12 2.989861 1 C py 99 2.765157 4 C py
Vector 254 Occ=0.000000D+00 E= 3.398142D+00
MO Center= -5.9D-01, 7.4D-01, -1.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.747186 3 C s 69 -2.509009 3 C px
160 2.486179 6 C px 155 2.353042 6 C s
156 2.304683 6 C px 330 2.216308 14 H s
130 -2.190393 5 C s 41 2.070906 2 C py
14 -1.893356 1 C s 331 1.711485 14 H s
Vector 255 Occ=0.000000D+00 E= 3.406210D+00
MO Center= -7.8D-02, 3.4D-01, -1.1D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -8.497459 2 C s 10 8.233715 1 C s
155 -8.124778 6 C s 68 6.743836 3 C s
12 -4.331878 1 C py 156 -4.222682 6 C px
126 4.113679 5 C s 221 -3.842673 8 C s
70 3.747456 3 C py 11 2.864297 1 C px
Vector 256 Occ=0.000000D+00 E= 3.434128D+00
MO Center= 4.5D-01, 3.8D-01, 1.2D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.125826 5 C s 279 -6.221258 10 O s
97 -5.987816 4 C s 155 -5.769825 6 C s
68 3.934592 3 C s 250 3.773000 9 O s
128 3.502331 5 C py 99 -3.447820 4 C py
10 3.197691 1 C s 221 -3.173638 8 C s
Vector 257 Occ=0.000000D+00 E= 3.438051D+00
MO Center= 3.5D-01, 6.0D-01, -2.7D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.288528 2 C s 10 -3.077781 1 C s
68 -2.049706 3 C s 97 -2.039439 4 C s
70 -1.714608 3 C py 41 -1.298624 2 C py
126 1.200681 5 C s 130 -1.190909 5 C s
71 1.175176 3 C pz 250 -1.156962 9 O s
Vector 258 Occ=0.000000D+00 E= 3.451224D+00
MO Center= 5.0D-02, 6.0D-01, -3.4D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 2.630233 10 O s 14 2.569136 1 C s
25 -1.957475 1 C dxy 69 1.770431 3 C px
99 1.762267 4 C py 70 1.653870 3 C py
221 -1.581792 8 C s 130 -1.513572 5 C s
54 -1.478296 2 C dxy 97 1.380217 4 C s
Vector 259 Occ=0.000000D+00 E= 3.474579D+00
MO Center= -1.9D-01, 9.9D-01, -2.7D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.931795 3 C s 14 4.736537 1 C s
97 -4.717953 4 C s 126 4.631943 5 C s
155 -4.514804 6 C s 12 -3.747103 1 C py
10 3.566799 1 C s 156 -3.222727 6 C px
72 -3.183022 3 C s 70 -2.882402 3 C py
Vector 260 Occ=0.000000D+00 E= 3.502209D+00
MO Center= -4.2D-01, 4.9D-01, 3.8D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.349651 3 C s 155 -6.242750 6 C s
130 -6.144545 5 C s 10 5.791187 1 C s
68 4.374835 3 C s 126 4.171696 5 C s
225 -3.517930 8 C s 41 3.409598 2 C py
97 -2.901376 4 C s 12 -2.820461 1 C py
Vector 261 Occ=0.000000D+00 E= 3.531928D+00
MO Center= 5.8D-02, 3.9D-01, -3.6D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.488838 5 C s 221 -6.163815 8 C s
155 -5.821375 6 C s 68 4.412408 3 C s
128 3.371897 5 C py 97 -3.343186 4 C s
156 -2.503834 6 C px 98 2.449327 4 C px
10 2.219062 1 C s 310 -2.172358 12 H s
Vector 262 Occ=0.000000D+00 E= 3.544253D+00
MO Center= -8.2D-01, 8.6D-01, 2.1D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.982784 3 C s 221 1.711927 8 C s
279 -1.638770 10 O s 10 1.629796 1 C s
130 -1.566383 5 C s 225 -1.343505 8 C s
39 -1.236553 2 C s 54 -1.149514 2 C dxy
69 -1.100496 3 C px 40 1.067137 2 C px
Vector 263 Occ=0.000000D+00 E= 3.556881D+00
MO Center= -6.3D-01, 4.3D-01, 1.7D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.970306 2 C s 69 2.656596 3 C px
97 2.271202 4 C s 10 -2.160283 1 C s
221 -1.819718 8 C s 250 -1.722540 9 O s
279 1.521502 10 O s 68 -1.408805 3 C s
222 1.371000 8 C px 223 -1.350652 8 C py
Vector 264 Occ=0.000000D+00 E= 3.564563D+00
MO Center= -2.6D-02, 6.5D-01, 1.5D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.824290 3 C s 97 -3.128112 4 C s
10 2.858125 1 C s 68 2.540896 3 C s
130 -2.434162 5 C s 69 -2.362525 3 C px
279 -2.184830 10 O s 39 -2.004751 2 C s
250 1.941298 9 O s 40 1.736380 2 C px
Vector 265 Occ=0.000000D+00 E= 3.578499D+00
MO Center= -4.3D-01, 3.8D-01, 4.8D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.062437 4 C s 68 -4.158088 3 C s
39 2.823413 2 C s 69 2.627108 3 C px
99 2.580448 4 C py 330 2.459857 14 H s
320 1.827878 13 H s 159 1.796464 6 C s
73 1.693717 3 C px 169 -1.683753 6 C dxx
Vector 266 Occ=0.000000D+00 E= 3.605728D+00
MO Center= -2.8D-01, 2.0D-01, 1.2D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.485533 2 C s 69 4.033922 3 C px
68 -3.981065 3 C s 10 -3.423843 1 C s
97 3.411171 4 C s 126 -2.861039 5 C s
221 -2.562372 8 C s 41 -2.096296 2 C py
99 2.010862 4 C py 330 1.941530 14 H s
Vector 267 Occ=0.000000D+00 E= 3.610162D+00
MO Center= 1.8D-01, 8.4D-01, -2.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.075863 2 C s 126 -8.568805 5 C s
68 -8.411740 3 C s 10 -8.234261 1 C s
97 7.179287 4 C s 155 7.009123 6 C s
69 6.939578 3 C px 41 -4.638477 2 C py
300 -4.493678 11 H s 221 -4.177988 8 C s
Vector 268 Occ=0.000000D+00 E= 3.652510D+00
MO Center= 1.0D+00, 6.5D-01, -2.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.195783 3 C s 225 -4.478981 8 C s
10 -3.923668 1 C s 69 3.915815 3 C px
155 3.730101 6 C s 159 3.585049 6 C s
39 3.285794 2 C s 222 3.174563 8 C px
130 -3.102648 5 C s 82 2.765604 3 C dxx
Vector 269 Occ=0.000000D+00 E= 3.683291D+00
MO Center= -4.2D-01, 5.5D-01, 4.8D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.220643 6 C s 221 -3.479751 8 C s
126 -3.313431 5 C s 69 2.516271 3 C px
225 2.443310 8 C s 10 -2.405268 1 C s
53 -2.052923 2 C dxx 127 1.945031 5 C px
14 -1.929643 1 C s 111 -1.886829 4 C dxx
Vector 270 Occ=0.000000D+00 E= 3.695672D+00
MO Center= -1.3D-01, 3.9D-01, -2.8D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -3.805595 6 C s 39 -3.672554 2 C s
10 3.612699 1 C s 69 -2.906000 3 C px
126 2.735705 5 C s 84 2.085001 3 C dxz
320 -2.064009 13 H s 93 1.929010 4 C s
111 1.710060 4 C dxx 98 1.687405 4 C px
Vector 271 Occ=0.000000D+00 E= 3.728027D+00
MO Center= -1.1D-01, 7.6D-01, 3.4D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 3.157699 8 C s 69 2.610725 3 C px
159 -2.404601 6 C s 68 -1.897762 3 C s
43 1.760056 2 C s 130 -1.742930 5 C s
15 -1.706649 1 C px 99 1.571844 4 C py
41 -1.467750 2 C py 44 -1.408308 2 C px
Vector 272 Occ=0.000000D+00 E= 3.735131D+00
MO Center= -7.7D-01, 7.2D-01, 1.8D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -7.652832 3 C s 39 7.441264 2 C s
155 7.397057 6 C s 97 6.823221 4 C s
126 -6.614323 5 C s 10 -5.758913 1 C s
14 -4.838260 1 C s 41 -4.620278 2 C py
69 3.838054 3 C px 130 3.641354 5 C s
Vector 273 Occ=0.000000D+00 E= 3.756478D+00
MO Center= 3.1D-01, 5.7D-01, -5.5D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.921623 3 C py 279 3.461846 10 O s
250 -3.282641 9 O s 97 3.089687 4 C s
310 2.992418 12 H s 300 -2.826200 11 H s
39 -2.710607 2 C s 56 -2.632485 2 C dyy
14 2.533703 1 C s 35 -2.374388 2 C s
Vector 274 Occ=0.000000D+00 E= 3.780975D+00
MO Center= 6.3D-01, 4.8D-01, -2.8D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.761378 1 C s 72 -3.802994 3 C s
44 2.869331 2 C px 68 2.759904 3 C s
221 -2.521165 8 C s 225 -2.325840 8 C s
56 -2.281783 2 C dyy 159 2.031464 6 C s
127 -1.797213 5 C px 35 -1.781380 2 C s
Vector 275 Occ=0.000000D+00 E= 3.810528D+00
MO Center= 1.9D+00, 2.0D+00, 6.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.501738 6 C s 69 3.447117 3 C px
39 3.423821 2 C s 126 -2.955196 5 C s
10 -2.846959 1 C s 97 2.768404 4 C s
41 -2.598090 2 C py 68 -2.154553 3 C s
221 -1.866073 8 C s 98 -1.610021 4 C px
Vector 276 Occ=0.000000D+00 E= 3.879771D+00
MO Center= 3.7D-01, 6.1D-01, -5.0D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 13.164134 4 C s 126 -12.622738 5 C s
155 10.113627 6 C s 68 -9.598366 3 C s
10 -8.770474 1 C s 25 7.274446 1 C dxy
39 7.043424 2 C s 54 5.261332 2 C dxy
156 4.870047 6 C px 300 4.543192 11 H s
Vector 277 Occ=0.000000D+00 E= 3.931378D+00
MO Center= -1.4D+00, 1.3D+00, 8.3D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.659682 3 C s 126 7.527906 5 C s
97 -6.739058 4 C s 39 -6.245472 2 C s
155 -5.599317 6 C s 10 4.632642 1 C s
25 -4.340491 1 C dxy 54 -3.330593 2 C dxy
69 -2.416099 3 C px 156 -2.428098 6 C px
Vector 278 Occ=0.000000D+00 E= 3.940676D+00
MO Center= 6.9D-02, 7.7D-01, -2.4D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -9.673675 3 C s 39 9.531210 2 C s
126 -8.194991 5 C s 155 6.382168 6 C s
97 5.768126 4 C s 10 -5.420932 1 C s
25 4.825132 1 C dxy 41 -3.879233 2 C py
112 -3.685192 4 C dxy 141 -3.278159 5 C dxy
Vector 279 Occ=0.000000D+00 E= 3.952094D+00
MO Center= -4.0D-01, 6.7D-01, 1.7D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -7.488015 5 C s 97 7.406088 4 C s
68 -6.027347 3 C s 155 4.809002 6 C s
10 -4.690278 1 C s 54 4.486816 2 C dxy
39 4.376715 2 C s 83 -3.943815 3 C dxy
25 3.633476 1 C dxy 99 3.315332 4 C py
Vector 280 Occ=0.000000D+00 E= 3.979331D+00
MO Center= -1.3D+00, 4.4D-01, 1.8D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.381478 3 C s 221 -1.331733 8 C s
83 1.235579 3 C dxy 39 -1.214593 2 C s
14 1.075505 1 C s 126 1.077313 5 C s
225 -0.921793 8 C s 10 0.864546 1 C s
97 -0.848922 4 C s 335 0.751937 14 H pz
Vector 281 Occ=0.000000D+00 E= 3.986323D+00
MO Center= 4.1D-01, 9.8D-03, -4.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.473010 2 C s 10 -1.816597 1 C s
126 -1.707003 5 C s 130 -1.575926 5 C s
68 -1.523900 3 C s 97 1.283117 4 C s
83 -1.209294 3 C dxy 72 1.156236 3 C s
40 -0.903983 2 C px 155 0.902379 6 C s
Vector 282 Occ=0.000000D+00 E= 3.997887D+00
MO Center= -8.2D-01, 1.6D+00, -5.3D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -1.016579 8 C s 83 0.980579 3 C dxy
56 0.791113 2 C dyy 315 -0.712435 12 H pz
305 0.687420 11 H pz 318 0.686365 12 H pz
308 -0.671411 11 H pz 155 0.646985 6 C s
57 -0.630041 2 C dyz 28 0.598382 1 C dyz
Vector 283 Occ=0.000000D+00 E= 4.038284D+00
MO Center= -1.9D-01, 6.8D-01, 8.0D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.391965 3 C s 39 -3.990990 2 C s
97 -3.438525 4 C s 155 3.368908 6 C s
72 -3.273197 3 C s 54 3.148601 2 C dxy
225 2.768401 8 C s 151 -2.351897 6 C s
112 -2.304452 4 C dxy 310 -2.185284 12 H s
Vector 284 Occ=0.000000D+00 E= 4.072586D+00
MO Center= 1.6D-02, 8.7D-01, 9.7D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.134957 4 C s 320 3.572736 13 H s
112 3.465820 4 C dxy 68 -3.428733 3 C s
82 3.327302 3 C dxx 14 -3.308173 1 C s
114 -3.149559 4 C dyy 93 -3.117561 4 C s
83 2.799230 3 C dxy 72 2.439960 3 C s
Vector 285 Occ=0.000000D+00 E= 4.083277D+00
MO Center= -6.3D-01, 1.0D+00, 4.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -11.503612 6 C s 10 11.262074 1 C s
97 -10.925972 4 C s 126 10.350668 5 C s
68 8.576787 3 C s 39 -5.165126 2 C s
300 4.859802 11 H s 6 -4.621407 1 C s
156 -3.972738 6 C px 27 -3.850960 1 C dyy
Vector 286 Occ=0.000000D+00 E= 4.097706D+00
MO Center= -4.8D-02, 3.8D-01, 2.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -6.782248 3 C s 39 6.305665 2 C s
155 6.031606 6 C s 169 -5.548305 6 C dxx
10 -5.131257 1 C s 330 5.108756 14 H s
151 -3.838102 6 C s 56 -3.417158 2 C dyy
300 -3.229552 11 H s 27 3.092355 1 C dyy
Vector 287 Occ=0.000000D+00 E= 4.115370D+00
MO Center= -3.8D-01, 9.4D-01, 1.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.138757 2 C s 10 -7.169761 1 C s
310 4.647726 12 H s 35 -3.861709 2 C s
56 -3.622617 2 C dyy 155 3.131136 6 C s
330 -3.129111 14 H s 41 -2.853950 2 C py
72 -2.862658 3 C s 126 -2.537615 5 C s
Vector 288 Occ=0.000000D+00 E= 4.149872D+00
MO Center= -5.5D-01, 7.6D-01, 7.8D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.877592 5 C s 93 4.164071 4 C s
155 -3.969069 6 C s 320 -3.955255 13 H s
82 -3.673054 3 C dxx 114 3.630819 4 C dyy
35 3.585146 2 C s 111 3.579909 4 C dxx
122 -3.400105 5 C s 56 3.376620 2 C dyy
Vector 289 Occ=0.000000D+00 E= 4.174037D+00
MO Center= 5.1D-01, 6.4D-01, 1.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.391563 1 C s 39 -5.320618 2 C s
72 4.416329 3 C s 70 3.781849 3 C py
126 3.736340 5 C s 82 3.668112 3 C dxx
98 3.589395 4 C px 155 -2.924617 6 C s
112 2.408254 4 C dxy 99 2.339449 4 C py
Vector 290 Occ=0.000000D+00 E= 4.193512D+00
MO Center= 3.3D-01, 1.0D+00, 2.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.792285 3 C s 169 -3.582466 6 C dxx
330 3.499331 14 H s 155 -2.779941 6 C s
14 -2.581466 1 C s 39 2.547331 2 C s
141 2.350259 5 C dxy 143 2.010664 5 C dyy
99 -1.849038 4 C py 112 1.795629 4 C dxy
Vector 291 Occ=0.000000D+00 E= 4.219767D+00
MO Center= 1.2D+00, 1.5D+00, 3.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.442176 3 C s 130 -4.816675 5 C s
6 -2.721823 1 C s 126 2.608722 5 C s
310 -2.594322 12 H s 68 -2.581404 3 C s
93 2.547084 4 C s 320 -2.548039 13 H s
114 2.505748 4 C dyy 112 -2.328665 4 C dxy
Vector 292 Occ=0.000000D+00 E= 4.280058D+00
MO Center= -2.0D+00, 7.1D-01, 5.7D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 5.548170 6 C py 12 3.965641 1 C py
126 3.767945 5 C s 11 3.658409 1 C px
127 -3.443631 5 C px 128 3.252227 5 C py
40 3.194812 2 C px 10 -2.947404 1 C s
99 -2.772771 4 C py 70 -2.704796 3 C py
Vector 293 Occ=0.000000D+00 E= 4.317138D+00
MO Center= -2.2D-01, 1.3D+00, 2.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.052776 1 C s 39 -5.094221 2 C s
25 -4.694286 1 C dxy 130 4.005408 5 C s
40 3.684386 2 C px 11 3.456119 1 C px
54 -3.436383 2 C dxy 225 3.151625 8 C s
172 2.911569 6 C dyy 14 -2.848262 1 C s
Vector 294 Occ=0.000000D+00 E= 4.358747D+00
MO Center= -1.3D-01, 1.3D+00, 6.9D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.433876 2 C s 310 -5.203026 12 H s
25 5.123687 1 C dxy 54 4.745302 2 C dxy
300 4.709123 11 H s 68 -4.329960 3 C s
130 -4.337816 5 C s 14 4.020072 1 C s
56 3.828846 2 C dyy 70 -3.823434 3 C py
Vector 295 Occ=0.000000D+00 E= 4.395592D+00
MO Center= -1.5D-01, -3.8D-02, -2.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 7.126337 3 C py 40 -5.688112 2 C px
98 5.306986 4 C px 127 5.318553 5 C px
157 -4.699729 6 C py 99 4.150550 4 C py
11 -3.872277 1 C px 68 -2.939911 3 C s
126 2.921864 5 C s 72 -2.827459 3 C s
Vector 296 Occ=0.000000D+00 E= 4.477394D+00
MO Center= -2.2D-01, 1.6D-01, -1.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.515545 1 C s 85 4.470863 3 C dyy
172 -4.325819 6 C dyy 112 -3.945112 4 C dxy
141 -3.935802 5 C dxy 53 -3.856581 2 C dxx
35 -3.794839 2 C s 64 3.789620 3 C s
24 3.587564 1 C dxx 140 3.493849 5 C dxx
Vector 297 Occ=0.000000D+00 E= 4.537768D+00
MO Center= -6.6D-02, 4.5D-01, -6.6D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.113850 3 C s 39 -7.284091 2 C s
97 -6.946246 4 C s 112 6.315254 4 C dxy
330 -5.769456 14 H s 72 -4.972292 3 C s
85 -4.808869 3 C dyy 169 4.759198 6 C dxx
300 4.250291 11 H s 221 4.006965 8 C s
Vector 298 Occ=0.000000D+00 E= 4.601376D+00
MO Center= -1.8D+00, -1.9D+00, 3.5D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 11.744550 7 Cl s 196 -8.514950 7 Cl s
155 6.635408 6 C s 179 6.332443 7 Cl s
97 5.865373 4 C s 126 -5.843288 5 C s
68 -4.739524 3 C s 206 -4.502885 7 Cl dxx
209 -4.481894 7 Cl dyy 211 -4.421785 7 Cl dzz
Vector 299 Occ=0.000000D+00 E= 4.674537D+00
MO Center= -9.4D-01, 1.2D+00, 8.9D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.874587 2 C s 320 2.645217 13 H s
155 2.059266 6 C s 10 2.023036 1 C s
72 -1.943852 3 C s 300 -1.923430 11 H s
97 -1.865716 4 C s 112 1.847532 4 C dxy
126 -1.638293 5 C s 301 -1.606621 11 H s
Vector 300 Occ=0.000000D+00 E= 4.806564D+00
MO Center= -5.1D-01, 3.6D-01, -3.3D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 3.001235 7 Cl s 68 2.926040 3 C s
155 -2.699799 6 C s 310 -2.697918 12 H s
72 2.633029 3 C s 330 2.381413 14 H s
112 2.166596 4 C dxy 56 2.015615 2 C dyy
169 -1.960860 6 C dxx 130 -1.907678 5 C s
Vector 301 Occ=0.000000D+00 E= 4.926955D+00
MO Center= -4.8D-01, 6.1D-01, -1.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.420792 4 C dxy 225 -2.317176 8 C s
97 -2.240405 4 C s 320 2.146893 13 H s
25 -2.011317 1 C dxy 155 -1.949501 6 C s
180 1.896309 7 Cl s 73 1.886541 3 C px
10 1.665914 1 C s 141 1.661812 5 C dxy
Vector 302 Occ=0.000000D+00 E= 5.011466D+00
MO Center= 2.8D+00, 1.7D+00, 3.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.211259 3 C s 14 -5.306614 1 C s
44 -3.276558 2 C px 130 -2.778391 5 C s
102 -1.795963 4 C px 103 -1.766840 4 C py
15 -1.741017 1 C px 131 -1.710753 5 C px
278 -1.361212 10 O pz 159 -1.155961 6 C s
Vector 303 Occ=0.000000D+00 E= 5.058797D+00
MO Center= 1.6D+00, -2.1D-01, -3.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.272277 5 C s 72 -2.606898 3 C s
102 2.084350 4 C px 39 1.525233 2 C s
10 -1.409947 1 C s 249 -1.159915 9 O pz
155 1.045523 6 C s 73 -0.957492 3 C px
123 -0.942572 5 C px 151 -0.943108 6 C s
Vector 304 Occ=0.000000D+00 E= 5.079769D+00
MO Center= -9.3D-02, 1.3D-01, -1.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.628465 3 C s 130 -2.913286 5 C s
14 -2.355834 1 C s 225 -2.109832 8 C s
160 1.981279 6 C px 221 -1.977077 8 C s
151 -1.634414 6 C s 152 -1.471482 6 C px
131 -1.380515 5 C px 123 -1.290191 5 C px
Vector 305 Occ=0.000000D+00 E= 5.089674D+00
MO Center= 3.6D-01, 4.5D-01, -4.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.481887 5 C s 83 -2.281568 3 C dxy
72 -2.159565 3 C s 132 1.723064 5 C py
35 -1.620163 2 C s 45 -1.622556 2 C py
66 1.599958 3 C py 95 1.553448 4 C py
37 1.454106 2 C py 102 1.284334 4 C px
Vector 306 Occ=0.000000D+00 E= 5.166914D+00
MO Center= -1.2D+00, 1.6D+00, 9.9D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 4.569774 1 C dxy 169 3.854767 6 C dxx
54 3.830372 2 C dxy 300 3.619676 11 H s
27 -3.370220 1 C dyy 330 -2.976193 14 H s
6 -2.929346 1 C s 97 2.925018 4 C s
56 2.907734 2 C dyy 310 -2.830342 12 H s
Vector 307 Occ=0.000000D+00 E= 5.265668D+00
MO Center= 1.3D-01, 2.7D-01, -1.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.583014 5 C s 170 -2.295530 6 C dxy
153 -2.265692 6 C py 123 2.243350 5 C px
94 2.074207 4 C px 66 2.026701 3 C py
72 -1.886842 3 C s 36 -1.858511 2 C px
7 -1.770020 1 C px 54 1.665640 2 C dxy
Vector 308 Occ=0.000000D+00 E= 5.305924D+00
MO Center= 1.8D+00, 1.3D-01, -3.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 4.123896 3 C dxy 130 2.268977 5 C s
56 2.223749 2 C dyy 72 -2.032329 3 C s
66 -1.889322 3 C py 222 1.870786 8 C px
236 1.810069 8 C dxy 69 1.799035 3 C px
36 1.713580 2 C px 68 1.628372 3 C s
Vector 309 Occ=0.000000D+00 E= 5.609134D+00
MO Center= 2.6D+00, 1.5D+00, 3.1D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 1.790577 10 O px 72 1.750927 3 C s
221 -1.741744 8 C s 130 -1.669025 5 C s
250 -1.553303 9 O s 238 1.413856 8 C dyy
85 -1.341976 3 C dyy 68 1.277531 3 C s
222 1.273582 8 C px 223 -1.186222 8 C py
Vector 310 Occ=0.000000D+00 E= 6.021691D+00
MO Center= 2.6D+00, 1.2D+00, 1.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.857641 3 C s 14 -1.943010 1 C s
218 1.653094 8 C px 112 1.579701 4 C dxy
221 -1.456500 8 C s 277 1.417442 10 O py
85 -1.377692 3 C dyy 82 1.364963 3 C dxx
54 -1.319707 2 C dxy 39 -1.296524 2 C s
Vector 311 Occ=0.000000D+00 E= 6.372920D+00
MO Center= 2.7D+00, 3.9D-01, -2.0D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
236 2.517701 8 C dxy 219 2.392344 8 C py
97 2.355708 4 C s 248 1.688935 9 O py
217 -1.680000 8 C s 250 1.382154 9 O s
70 1.260704 3 C py 220 1.135734 8 C pz
93 -1.129378 4 C s 85 1.116477 3 C dyy
Vector 312 Occ=0.000000D+00 E= 6.785187D+00
MO Center= 2.9D+00, 1.1D-01, -3.4D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 -1.358206 9 O dxz 70 1.349423 3 C py
39 -1.121945 2 C s 262 -0.788631 9 O dyz
98 0.708786 4 C px 266 0.699565 9 O dxz
14 -0.624254 1 C s 130 0.625193 5 C s
225 0.565291 8 C s 291 -0.554536 10 O dyz
Vector 313 Occ=0.000000D+00 E= 6.859787D+00
MO Center= 2.8D+00, 1.4D+00, 2.3D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
289 1.529665 10 O dxz 70 -1.251230 3 C py
97 -1.011006 4 C s 40 0.942603 2 C px
39 0.883554 2 C s 295 -0.887473 10 O dxz
288 -0.840320 10 O dxy 130 -0.805479 5 C s
294 0.556983 10 O dxy 45 0.529569 2 C py
Vector 314 Occ=0.000000D+00 E= 6.880753D+00
MO Center= 2.9D+00, -2.0D-01, -4.8D-01, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.133614 3 C s 14 -1.183862 1 C s
236 -1.187653 8 C dxy 259 -1.155189 9 O dxy
127 -1.007211 5 C px 223 -0.972779 8 C py
126 -0.961996 5 C s 279 0.919510 10 O s
250 -0.874941 9 O s 98 -0.866315 4 C px
Vector 315 Occ=0.000000D+00 E= 6.972335D+00
MO Center= 2.8D+00, 1.3D+00, 1.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 1.053628 10 O dyz 97 -0.889688 4 C s
72 -0.858704 3 C s 70 -0.809627 3 C py
297 -0.740427 10 O dyz 290 -0.730592 10 O dyy
225 0.680002 8 C s 292 0.669884 10 O dzz
54 -0.627442 2 C dxy 159 -0.604581 6 C s
Vector 316 Occ=0.000000D+00 E= 7.084713D+00
MO Center= 2.9D+00, 4.4D-02, -3.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 0.980146 9 O dxz 262 -0.938590 9 O dyz
72 -0.810259 3 C s 85 0.782842 3 C dyy
266 -0.766561 9 O dxz 268 0.752416 9 O dyz
69 -0.669728 3 C px 289 -0.671033 10 O dxz
112 -0.628587 4 C dxy 261 0.588078 9 O dyy
Vector 317 Occ=0.000000D+00 E= 7.175261D+00
MO Center= 2.8D+00, 1.1D+00, 9.0D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 3.022153 10 O s 236 2.142322 8 C dxy
223 -1.758703 8 C py 83 1.687932 3 C dxy
280 -1.392998 10 O px 217 -1.076702 8 C s
254 -1.016023 9 O s 340 -1.005343 15 H s
250 -0.958415 9 O s 298 -0.909530 10 O dzz
Vector 318 Occ=0.000000D+00 E= 7.230890D+00
MO Center= 2.9D+00, 5.7D-01, -1.4D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.432413 9 O s 279 -2.695795 10 O s
223 1.895487 8 C py 236 1.795181 8 C dxy
83 1.422863 3 C dxy 252 1.319985 9 O py
221 1.119985 8 C s 283 -0.997293 10 O s
291 1.000336 10 O dyz 235 -0.964842 8 C dxx
Vector 319 Occ=0.000000D+00 E= 7.306858D+00
MO Center= 2.9D+00, 5.6D-01, -1.4D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 3.584904 10 O s 250 2.530606 9 O s
72 -2.485961 3 C s 238 -2.109928 8 C dyy
340 -1.911229 15 H s 280 -1.780291 10 O px
14 1.753388 1 C s 69 1.589207 3 C px
283 -1.438273 10 O s 251 -1.399790 9 O px
Vector 320 Occ=0.000000D+00 E= 7.394850D+00
MO Center= 2.9D+00, 1.0D+00, 5.5D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.642658 9 O s 68 -2.834359 3 C s
235 -2.782080 8 C dxx 279 2.785118 10 O s
225 2.701112 8 C s 39 2.568966 2 C s
217 -2.413950 8 C s 238 -1.948283 8 C dyy
159 -1.881842 6 C s 281 -1.828931 10 O py
Vector 321 Occ=0.000000D+00 E= 7.485708D+00
MO Center= 2.9D+00, 1.4D+00, 2.2D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 1.804674 15 H s 294 1.634430 10 O dxy
225 1.583016 8 C s 279 -1.571590 10 O s
288 -1.494706 10 O dxy 130 1.480508 5 C s
222 -1.428167 8 C px 72 -1.413102 3 C s
159 -1.395694 6 C s 69 -1.249770 3 C px
Vector 322 Occ=0.000000D+00 E= 8.531149D+00
MO Center= -8.3D-01, 3.2D-01, 5.7D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.367693 5 C s 151 3.168444 6 C s
93 2.996355 4 C s 35 2.832540 2 C s
6 2.758800 1 C s 155 2.580412 6 C s
97 2.376639 4 C s 64 2.341797 3 C s
126 2.288452 5 C s 196 -2.200107 7 Cl s
Vector 323 Occ=0.000000D+00 E= 8.662564D+00
MO Center= -6.6D-01, 5.7D-01, 3.5D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -4.045118 5 C s 35 3.995002 2 C s
126 -3.256198 5 C s 6 3.128410 1 C s
39 2.907883 2 C s 10 2.503185 1 C s
93 -2.317092 4 C s 97 -1.953289 4 C s
52 -1.815251 2 C dzz 139 1.815538 5 C dzz
Vector 324 Occ=0.000000D+00 E= 8.680617D+00
MO Center= -4.7D-01, 4.4D-01, -2.3D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.268448 3 C s 151 -3.520848 6 C s
68 3.408006 3 C s 93 3.149912 4 C s
155 -3.121277 6 C s 6 -2.684574 1 C s
72 -2.224833 3 C s 81 -1.952906 3 C dzz
76 -1.927988 3 C dxx 79 -1.917031 3 C dyy
Vector 325 Occ=0.000000D+00 E= 8.838846D+00
MO Center= 2.2D+00, 5.6D-01, -1.1D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 8.083501 8 C s 217 5.683778 8 C s
72 -5.622453 3 C s 130 3.094393 5 C s
232 -3.079063 8 C dyy 234 -3.055230 8 C dzz
229 -3.039458 8 C dxx 238 -3.020523 8 C dyy
240 -2.776699 8 C dzz 235 -2.754255 8 C dxx
Vector 326 Occ=0.000000D+00 E= 8.908624D+00
MO Center= -7.1D-01, 4.2D-01, 5.7D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -7.148550 5 C s 72 6.533240 3 C s
39 5.632400 2 C s 126 5.179682 5 C s
225 -4.907608 8 C s 155 -4.227991 6 C s
68 -3.274605 3 C s 122 3.238263 5 C s
159 3.079232 6 C s 35 3.026843 2 C s
Vector 327 Occ=0.000000D+00 E= 8.918762D+00
MO Center= -7.2D-01, 5.3D-01, 1.2D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -7.276029 3 C s 14 6.779697 1 C s
10 -5.709415 1 C s 97 -5.198730 4 C s
155 4.846807 6 C s 68 4.223457 3 C s
6 -3.063151 1 C s 93 -2.887161 4 C s
151 2.569498 6 C s 64 2.401575 3 C s
Vector 328 Occ=0.000000D+00 E= 9.025319D+00
MO Center= -4.1D-01, 5.6D-01, -4.2D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.210725 3 C s 39 -6.725448 2 C s
97 -6.492002 4 C s 10 6.347808 1 C s
126 5.931740 5 C s 155 -5.648841 6 C s
35 -2.503538 2 C s 64 2.374849 3 C s
6 2.351844 1 C s 93 -2.338654 4 C s
Vector 329 Occ=0.000000D+00 E= 1.434543D+01
MO Center= -2.0D+00, -2.3D+00, 3.9D-02, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 5.540478 7 Cl s 179 4.866558 7 Cl s
196 -3.808915 7 Cl s 177 -3.142999 7 Cl s
200 -2.657963 7 Cl dxx 203 -2.659235 7 Cl dyy
205 -2.660008 7 Cl dzz 206 -2.169926 7 Cl dxx
209 -2.155709 7 Cl dyy 211 -2.161324 7 Cl dzz
Vector 330 Occ=0.000000D+00 E= 1.762441D+01
MO Center= 2.9D+00, 1.1D+00, 9.2D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.497789 10 O s 279 4.625767 10 O s
246 4.404977 9 O s 72 -4.120230 3 C s
250 3.371096 9 O s 225 3.029510 8 C s
287 -2.739230 10 O dxx 290 -2.729956 10 O dyy
292 -2.743543 10 O dzz 130 2.495793 5 C s
Vector 331 Occ=0.000000D+00 E= 1.785858D+01
MO Center= 2.9D+00, 3.4D-01, -2.5D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.251299 9 O s 250 6.197024 9 O s
275 -4.227053 10 O s 279 -4.245964 10 O s
258 -2.750466 9 O dxx 261 -2.747768 9 O dyy
263 -2.750534 9 O dzz 269 -2.344898 9 O dzz
264 -2.330401 9 O dxx 267 -2.297441 9 O dyy
Vector 332 Occ=0.000000D+00 E= 2.586290D+01
MO Center= -2.0D+00, -2.3D+00, 3.9D-02, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 3.444484 7 Cl pz 183 3.413040 7 Cl pz
189 -2.434933 7 Cl pz 192 1.291324 7 Cl pz
195 -0.614947 7 Cl pz 199 0.289746 7 Cl pz
144 0.175660 5 C dyz 72 -0.162205 3 C s
225 0.160123 8 C s 104 -0.152114 4 C pz
Vector 333 Occ=0.000000D+00 E= 2.622207D+01
MO Center= -2.0D+00, -2.3D+00, 3.9D-02, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.128848 7 Cl px 181 3.110682 7 Cl px
187 -2.276632 7 Cl px 14 1.978307 1 C s
127 -1.892134 5 C px 97 1.826830 4 C s
185 -1.517734 7 Cl py 182 -1.508942 7 Cl py
155 -1.458137 6 C s 98 -1.364281 4 C px
Vector 334 Occ=0.000000D+00 E= 2.767707D+01
MO Center= -2.0D+00, -2.3D+00, 3.9D-02, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.897790 4 C s 155 4.713628 6 C s
126 -4.090209 5 C s 68 -3.809217 3 C s
10 -3.663654 1 C s 182 -3.261256 7 Cl py
185 -3.236864 7 Cl py 128 -2.801169 5 C py
188 2.657449 7 Cl py 39 2.534890 2 C s
Vector 335 Occ=0.000000D+00 E= 3.452317D+01
MO Center= -7.4D-01, 5.1D-01, 3.6D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.989536 1 C s 6 2.755228 1 C s
126 2.762547 5 C s 97 2.741765 4 C s
196 -2.738141 7 Cl s 151 2.717866 6 C s
35 2.693591 2 C s 93 2.654442 4 C s
122 2.397964 5 C s 155 2.352637 6 C s
Vector 336 Occ=0.000000D+00 E= 3.564378D+01
MO Center= 1.2D-03, 3.4D-01, -2.5D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 7.000457 8 C s 155 -5.828509 6 C s
151 -3.973600 6 C s 97 3.626717 4 C s
217 3.366533 8 C s 147 3.074477 6 C s
213 -2.961298 8 C s 68 -2.666111 3 C s
169 2.406925 6 C dxx 238 -2.147830 8 C dyy
Vector 337 Occ=0.000000D+00 E= 3.583035D+01
MO Center= 3.6D-02, 7.0D-01, -1.3D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.424122 2 C s 35 4.181808 2 C s
93 -3.874910 4 C s 130 -3.683296 5 C s
97 -3.446158 4 C s 31 -3.272611 2 C s
14 3.175345 1 C s 89 2.785727 4 C s
221 2.602028 8 C s 53 -2.442048 2 C dxx
Vector 338 Occ=0.000000D+00 E= 3.591159D+01
MO Center= -8.8D-01, 9.7D-01, 8.8D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 -7.896276 1 C s 10 7.746576 1 C s
72 7.301390 3 C s 6 4.147854 1 C s
68 -3.711521 3 C s 97 3.718014 4 C s
2 -3.516620 1 C s 126 -3.202286 5 C s
155 -3.064894 6 C s 27 -2.804113 1 C dyy
Vector 339 Occ=0.000000D+00 E= 3.605702D+01
MO Center= 4.2D-01, 6.5D-01, -3.1D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.368147 3 C s 130 -5.815174 5 C s
221 -5.579863 8 C s 155 -4.444433 6 C s
225 -4.418136 8 C s 217 -3.524325 8 C s
159 3.233612 6 C s 39 3.203829 2 C s
35 2.941344 2 C s 213 2.899984 8 C s
Vector 340 Occ=0.000000D+00 E= 3.613288D+01
MO Center= -1.5D-01, -3.3D-02, -7.6D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.134078 3 C s 68 -6.212476 3 C s
130 -5.740157 5 C s 126 5.594383 5 C s
64 -4.659058 3 C s 225 -4.444317 8 C s
122 4.083867 5 C s 60 3.415941 3 C s
118 -3.045429 5 C s 143 -2.692714 5 C dyy
Vector 341 Occ=0.000000D+00 E= 3.647544D+01
MO Center= -3.8D-01, 2.9D-01, -6.9D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -5.534298 4 C s 126 5.099191 5 C s
68 5.058375 3 C s 39 -3.853927 2 C s
155 -3.846916 6 C s 10 3.557111 1 C s
221 -3.501389 8 C s 93 -3.105232 4 C s
35 -3.051786 2 C s 151 -2.979990 6 C s
Vector 342 Occ=0.000000D+00 E= 6.693325D+01
MO Center= 2.9D+00, 8.4D-01, -1.8D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.449408 3 C s 275 -4.086670 10 O s
250 -4.065519 9 O s 279 -3.953322 10 O s
246 -3.537152 9 O s 225 -3.449680 8 C s
271 3.242394 10 O s 242 2.861497 9 O s
130 -2.700886 5 C s 283 2.127386 10 O s
Vector 343 Occ=0.000000D+00 E= 6.762203D+01
MO Center= 2.9D+00, 5.9D-01, -1.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 5.852446 9 O s 279 -4.941056 10 O s
246 3.867264 9 O s 275 -3.451381 10 O s
242 -3.283732 9 O s 271 2.903819 10 O s
283 2.154841 10 O s 241 2.039903 9 O s
269 -1.980544 9 O dzz 264 -1.969027 9 O dxx
Vector 344 Occ=0.000000D+00 E= 2.211154D+02
MO Center= -2.0D+00, -2.3D+00, 3.9D-02, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 1.979251 7 Cl s 177 -1.767265 7 Cl s
175 -1.555325 7 Cl s 180 1.240471 7 Cl s
179 1.087269 7 Cl s 196 -0.873563 7 Cl s
178 0.772368 7 Cl s 200 -0.627899 7 Cl dxx
203 -0.628083 7 Cl dyy 205 -0.628314 7 Cl dzz
center of mass
--------------
x = -0.00884573 y = -0.13872967 z = -0.01360694
moments of inertia (a.u.)
------------------
1284.621774929581 -795.986118888638 45.068362785286
-795.986118888638 2121.438603210958 -40.630285526824
45.068362785286 -40.630285526824 3352.537703965078
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 -1.387088 -0.430151 -0.430151 -0.526786
1 0 1 0 1.286054 2.041013 2.041013 -2.795972
1 0 0 1 0.460349 0.428978 0.428978 -0.397607
2 2 0 0 -56.315857 -565.676442 -565.676442 1075.037028
2 1 1 0 -0.702417 -194.447962 -194.447962 388.193507
2 1 0 1 2.266248 11.080886 11.080886 -19.895524
2 0 2 0 -42.787724 -351.010024 -351.010024 659.232325
2 0 1 1 0.781032 -11.602516 -11.602516 23.986065
2 0 0 2 -49.073029 -31.779777 -31.779777 14.486525
Line search:
step= 1.00 grad=-3.4D-05 hess= 5.3D-06 energy= -880.581524 mode=downhill
new step= 3.18 predicted energy= -880.581549
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 C 6.0000 -1.43574135 1.62014066 0.03076160
2 C 6.0000 -0.05057573 1.72453937 -0.00038486
3 C 6.0000 0.73684559 0.57257397 -0.02532573
4 C 6.0000 0.12771835 -0.68326292 -0.03591730
5 C 6.0000 -1.25327031 -0.76793302 0.00749964
6 C 6.0000 -2.04636985 0.37251216 0.03993714
7 Cl 17.0000 -2.02062807 -2.34507578 0.02116019
8 C 6.0000 2.23660027 0.60332256 -0.08100235
9 O 8.0000 2.89677266 -0.31081317 -0.49010375
10 O 8.0000 2.84539365 1.73429212 0.36202367
11 H 1.0000 -2.04556778 2.51207594 0.03597619
12 H 1.0000 0.39678380 2.70881731 -0.03844292
13 H 1.0000 0.74078997 -1.56949709 -0.07994976
14 H 1.0000 -3.12161307 0.28184329 0.06451967
15 H 1.0000 2.20895311 2.34157958 0.75338667
Atomic Mass
-----------
C 12.000000
Cl 34.968850
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 549.7630255213
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.6477202944 -2.9333854093 -0.5971886076
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
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 : 15
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 348
number of shells: 144
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
Cl 1.00 88 18.0 590
O 0.60 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 754
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 : 8.87643E-07
Largest S eigenvalue : 7.69047E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
8.88D-07 1.77D-06 4.68D-06 7.69D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 3045.0
Time prior to 1st pass: 3045.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250070
Stack Space remaining (MW): 62.26 62256996
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -880.5808192458 -1.43D+03 5.26D-04 3.82D-03 3070.1
d= 0,ls=0.0,diis 2 -880.5815383917 -7.19D-04 6.45D-05 6.65D-05 3095.3
d= 0,ls=0.0,diis 3 -880.5815455498 -7.16D-06 3.69D-05 3.17D-05 3119.5
d= 0,ls=0.0,diis 4 -880.5815478761 -2.33D-06 9.60D-06 1.25D-05 3144.5
d= 0,ls=0.0,diis 5 -880.5815494975 -1.62D-06 4.58D-06 5.09D-07 3169.6
d= 0,ls=0.0,diis 6 -880.5815495520 -5.45D-08 1.07D-06 1.24D-07 3194.6
Total DFT energy = -880.581549552023
One electron energy = -2296.744959351136
Coulomb energy = 951.727999029266
Exchange-Corr. energy = -85.327614751491
Nuclear repulsion energy = 549.763025521339
Numeric. integr. density = 80.000004984892
Total iterative time = 149.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.015707D+02
MO Center= -2.0D+00, -2.3D+00, 2.1D-02, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.653933 7 Cl s 175 0.411634 7 Cl s
Vector 2 Occ=2.000000D+00 E=-1.919186D+01
MO Center= 2.8D+00, 1.7D+00, 3.6D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.552680 10 O s 271 0.463341 10 O s
279 0.034583 10 O s
Vector 3 Occ=2.000000D+00 E=-1.912915D+01
MO Center= 2.9D+00, -3.1D-01, -4.9D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.552661 9 O s 242 0.463365 9 O s
250 0.039334 9 O s
Vector 4 Occ=2.000000D+00 E=-1.032629D+01
MO Center= 2.2D+00, 6.0D-01, -8.1D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.565295 8 C s 213 0.453034 8 C s
221 0.065746 8 C s 72 -0.043761 3 C s
217 0.031720 8 C s
Vector 5 Occ=2.000000D+00 E=-1.026601D+01
MO Center= -1.3D+00, -7.7D-01, 7.5D-03, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565246 5 C s 118 0.452797 5 C s
126 0.050559 5 C s 130 -0.043072 5 C s
122 0.036245 5 C s 72 0.030823 3 C s
Vector 6 Occ=2.000000D+00 E=-1.022806D+01
MO Center= 7.4D-01, 5.7D-01, -2.5D-02, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564670 3 C s 60 0.452188 3 C s
72 -0.057034 3 C s 68 0.052229 3 C s
64 0.035985 3 C s 14 0.026489 1 C s
225 0.026358 8 C s
Vector 7 Occ=2.000000D+00 E=-1.022048D+01
MO Center= -6.0D-02, 1.7D+00, -2.0D-04, r^2= 4.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.562729 2 C s 31 0.450747 2 C s
1 0.047833 1 C s 39 0.043872 2 C s
35 0.040340 2 C s 2 0.038406 1 C s
130 -0.032089 5 C s
Vector 8 Occ=2.000000D+00 E=-1.021797D+01
MO Center= -2.0D+00, 4.7D-01, 3.9D-02, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.542648 6 C s 147 0.434763 6 C s
1 0.156793 1 C s 2 0.125706 1 C s
155 0.052545 6 C s 72 -0.035260 3 C s
151 0.035008 6 C s
Vector 9 Occ=2.000000D+00 E=-1.021686D+01
MO Center= -1.5D+00, 1.5D+00, 3.1D-02, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.540850 1 C s 2 0.433308 1 C s
146 -0.157814 6 C s 147 -0.126363 6 C s
10 0.051539 1 C s 30 -0.044898 2 C s
72 0.037521 3 C s 14 -0.037254 1 C s
31 -0.035904 2 C s 6 0.034618 1 C s
Vector 10 Occ=2.000000D+00 E=-1.021517D+01
MO Center= 1.3D-01, -6.8D-01, -3.6D-02, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564998 4 C s 89 0.452580 4 C s
97 0.043610 4 C s 93 0.039082 4 C s
14 -0.033429 1 C s
Vector 11 Occ=2.000000D+00 E=-9.485080D+00
MO Center= -2.0D+00, -2.3D+00, 2.1D-02, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.612123 7 Cl s 177 0.500741 7 Cl s
176 -0.327278 7 Cl s 175 -0.121773 7 Cl s
Vector 12 Occ=2.000000D+00 E=-7.249552D+00
MO Center= -2.0D+00, -2.3D+00, 2.1D-02, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 1.108357 7 Cl py 181 0.541242 7 Cl px
185 0.299733 7 Cl py 184 0.146368 7 Cl px
188 0.047472 7 Cl py
Vector 13 Occ=2.000000D+00 E=-7.239907D+00
MO Center= -2.0D+00, -2.3D+00, 2.1D-02, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.233263 7 Cl pz 186 0.333374 7 Cl pz
189 0.052125 7 Cl pz 181 0.040454 7 Cl px
Vector 14 Occ=2.000000D+00 E=-7.239484D+00
MO Center= -2.0D+00, -2.3D+00, 2.1D-02, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 1.108114 7 Cl px 182 -0.541500 7 Cl py
184 0.299549 7 Cl px 185 -0.146380 7 Cl py
187 0.046745 7 Cl px 183 -0.039903 7 Cl pz
Vector 15 Occ=2.000000D+00 E=-1.122133D+00
MO Center= 2.6D+00, 1.1D+00, 1.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 0.415001 10 O s 279 0.258767 10 O s
246 0.252789 9 O s 217 0.219463 8 C s
250 0.140929 9 O s 271 -0.139377 10 O s
213 -0.096480 8 C s 221 0.093027 8 C s
270 -0.090422 10 O s 242 -0.085859 9 O s
Vector 16 Occ=2.000000D+00 E=-1.042095D+00
MO Center= 2.7D+00, 5.4D-01, -1.2D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 0.410592 9 O s 275 -0.319378 10 O s
250 0.284858 9 O s 279 -0.200725 10 O s
242 -0.140981 9 O s 219 -0.119292 8 C py
271 0.106938 10 O s 217 0.102846 8 C s
215 -0.100219 8 C py 241 -0.091552 9 O s
Vector 17 Occ=2.000000D+00 E=-9.203383D-01
MO Center= -1.1D+00, -4.5D-01, 6.9D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.321661 7 Cl s 122 0.267771 5 C s
93 0.195624 4 C s 151 0.191268 6 C s
178 -0.182646 7 Cl s 35 0.147236 2 C s
64 0.141024 3 C s 6 0.137398 1 C s
180 0.122726 7 Cl s 126 0.103471 5 C s
Vector 18 Occ=2.000000D+00 E=-8.671529D-01
MO Center= -1.0D+00, -5.5D-01, 8.5D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.478573 7 Cl s 178 -0.269897 7 Cl s
35 -0.206441 2 C s 64 -0.203823 3 C s
180 0.197867 7 Cl s 6 -0.167017 1 C s
177 -0.149551 7 Cl s 196 0.139180 7 Cl s
122 0.083307 5 C s 43 -0.081683 2 C s
Vector 19 Occ=2.000000D+00 E=-7.992326D-01
MO Center= -5.6D-01, 5.3D-01, 1.8D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.263831 6 C s 64 -0.257260 3 C s
6 0.253441 1 C s 93 -0.211287 4 C s
155 0.102650 6 C s 147 -0.098786 6 C s
60 0.095728 3 C s 2 -0.092651 1 C s
68 -0.089331 3 C s 217 -0.089568 8 C s
Vector 20 Occ=2.000000D+00 E=-7.683134D-01
MO Center= -7.6D-01, 5.6D-03, 3.3D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.342342 7 Cl s 35 0.271836 2 C s
122 -0.230511 5 C s 93 -0.210071 4 C s
178 -0.190506 7 Cl s 180 0.155652 7 Cl s
151 -0.124001 6 C s 6 0.114829 1 C s
196 0.110031 7 Cl s 177 -0.105501 7 Cl s
Vector 21 Occ=2.000000D+00 E=-6.794622D-01
MO Center= 3.2D-01, 5.9D-01, 3.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.250030 8 C s 151 0.225862 6 C s
93 -0.170362 4 C s 64 0.154668 3 C s
246 -0.127325 9 O s 250 -0.120761 9 O s
35 -0.119512 2 C s 123 -0.109248 5 C px
65 0.105461 3 C px 277 -0.103477 10 O py
Vector 22 Occ=2.000000D+00 E=-6.410538D-01
MO Center= -5.8D-01, 6.3D-01, 1.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.244623 1 C s 122 -0.196058 5 C s
35 -0.183398 2 C s 93 0.170631 4 C s
153 0.140573 6 C py 179 0.129595 7 Cl s
66 -0.121531 3 C py 300 0.106005 11 H s
149 0.099791 6 C py 10 0.096797 1 C s
Vector 23 Occ=2.000000D+00 E=-6.328697D-01
MO Center= 1.8D+00, 1.1D+00, 2.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.251628 10 O py 273 0.171820 10 O py
72 -0.162241 3 C s 281 0.162654 10 O py
340 0.150738 15 H s 217 -0.139615 8 C s
122 -0.130695 5 C s 278 0.127870 10 O pz
339 0.126443 15 H s 218 -0.116467 8 C px
Vector 24 Occ=2.000000D+00 E=-5.756597D-01
MO Center= 1.2D-02, 5.3D-01, 7.2D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.160164 3 C px 179 -0.152045 7 Cl s
37 0.146832 2 C py 122 0.136246 5 C s
217 0.132429 8 C s 95 -0.123409 4 C py
310 0.122674 12 H s 64 -0.113712 3 C s
61 0.110513 3 C px 180 -0.110219 7 Cl s
Vector 25 Occ=2.000000D+00 E=-5.269391D-01
MO Center= -4.9D-01, 4.7D-01, 1.1D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.177869 6 C px 330 -0.149837 14 H s
217 0.136761 8 C s 148 0.126727 6 C px
6 0.125148 1 C s 122 0.125674 5 C s
329 -0.123448 14 H s 93 -0.114945 4 C s
151 -0.109630 6 C s 35 -0.101271 2 C s
Vector 26 Occ=2.000000D+00 E=-5.113959D-01
MO Center= -3.3D-01, 4.5D-01, -6.9D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.170635 6 C py 66 0.167811 3 C py
123 0.161654 5 C px 36 0.150350 2 C px
7 -0.144502 1 C px 94 -0.142378 4 C px
62 0.118351 3 C py 149 0.118353 6 C py
119 0.114249 5 C px 32 0.106026 2 C px
Vector 27 Occ=2.000000D+00 E=-4.789060D-01
MO Center= -8.7D-01, 2.4D-01, 1.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.204349 7 Cl py 8 0.151254 1 C py
64 0.151807 3 C s 182 -0.142955 7 Cl py
151 -0.122473 6 C s 180 -0.117485 7 Cl s
300 0.115859 11 H s 124 -0.115086 5 C py
299 0.110972 11 H s 188 0.107159 7 Cl py
Vector 28 Occ=2.000000D+00 E=-4.721313D-01
MO Center= 2.2D+00, 5.6D-01, -7.4D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.224035 1 C s 220 -0.221203 8 C pz
248 0.160735 9 O py 278 -0.155837 10 O pz
216 -0.149855 8 C pz 250 -0.135822 9 O s
282 -0.130079 10 O pz 277 0.124019 10 O py
246 -0.122422 9 O s 72 -0.120087 3 C s
Vector 29 Occ=2.000000D+00 E=-4.622199D-01
MO Center= -6.5D-01, 7.1D-02, 6.2D-05, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.181457 7 Cl py 95 -0.144713 4 C py
124 -0.139164 5 C py 320 0.137320 13 H s
37 -0.129107 2 C py 182 -0.123905 7 Cl py
300 -0.123040 11 H s 8 -0.121439 1 C py
180 -0.113902 7 Cl s 190 0.113599 7 Cl px
Vector 30 Occ=2.000000D+00 E=-4.613471D-01
MO Center= 2.2D+00, 1.1D-01, -2.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 0.233418 9 O s 246 0.189623 9 O s
219 0.187378 8 C py 14 0.183164 1 C s
249 -0.178217 9 O pz 248 -0.169298 9 O py
278 -0.139237 10 O pz 247 0.131423 9 O px
253 -0.131884 9 O pz 215 0.130351 8 C py
Vector 31 Occ=2.000000D+00 E=-4.220627D-01
MO Center= -2.6D-01, 2.0D-01, 4.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.173784 7 Cl pz 125 0.167816 5 C pz
130 -0.140553 5 C s 154 0.128020 6 C pz
225 -0.124537 8 C s 276 -0.123255 10 O px
14 0.121375 1 C s 96 0.115594 4 C pz
183 -0.108739 7 Cl pz 121 0.106820 5 C pz
Vector 32 Occ=2.000000D+00 E=-4.207820D-01
MO Center= 3.0D-02, 7.7D-01, 1.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 -0.217460 10 O px 72 0.209777 3 C s
130 -0.176363 5 C s 280 -0.169062 10 O px
152 -0.151246 6 C px 272 -0.150811 10 O px
279 -0.146139 10 O s 36 -0.118797 2 C px
7 0.112812 1 C px 192 -0.110826 7 Cl pz
Vector 33 Occ=2.000000D+00 E=-3.971618D-01
MO Center= 7.2D-01, 4.5D-01, 4.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 0.200519 10 O px 130 0.164898 5 C s
218 -0.159986 8 C px 280 0.158347 10 O px
72 -0.155428 3 C s 279 0.150445 10 O s
225 0.147045 8 C s 248 -0.146356 9 O py
272 0.140061 10 O px 94 -0.137677 4 C px
Vector 34 Occ=2.000000D+00 E=-3.932352D-01
MO Center= -5.9D-01, 2.6D-01, -5.0D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.177936 3 C py 95 -0.166524 4 C py
191 -0.151024 7 Cl py 37 -0.146914 2 C py
153 -0.145323 6 C py 8 0.138581 1 C py
190 -0.131521 7 Cl px 62 0.125260 3 C py
124 0.124956 5 C py 300 0.119783 11 H s
Vector 35 Occ=2.000000D+00 E=-3.599438D-01
MO Center= -9.8D-01, -6.2D-01, 3.2D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.404948 7 Cl pz 183 -0.250794 7 Cl pz
195 0.245898 7 Cl pz 189 0.187995 7 Cl pz
72 0.169634 3 C s 38 -0.159176 2 C pz
67 -0.128105 3 C pz 9 -0.121699 1 C pz
42 -0.119295 2 C pz 34 -0.104414 2 C pz
Vector 36 Occ=2.000000D+00 E=-3.416344D-01
MO Center= 2.5D+00, 7.6D-01, -2.9D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.805926 3 C s 14 -0.494630 1 C s
130 -0.300709 5 C s 44 -0.296802 2 C px
278 0.280475 10 O pz 249 -0.260772 9 O pz
282 0.256406 10 O pz 253 -0.219043 9 O pz
274 0.191767 10 O pz 102 -0.182039 4 C px
Vector 37 Occ=2.000000D+00 E=-3.328753D-01
MO Center= -1.9D+00, -2.1D+00, 1.5D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.485885 7 Cl px 193 0.327327 7 Cl px
181 -0.304153 7 Cl px 191 -0.242501 7 Cl py
187 0.231750 7 Cl px 14 -0.229519 1 C s
194 -0.163289 7 Cl py 182 0.152084 7 Cl py
97 -0.124202 4 C s 155 0.117255 6 C s
Vector 38 Occ=2.000000D+00 E=-3.035328D-01
MO Center= 1.5D+00, 1.9D-01, -2.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.267791 9 O px 251 0.242585 9 O px
243 0.185332 9 O px 248 0.175766 9 O py
72 0.153220 3 C s 252 0.153224 9 O py
130 -0.148791 5 C s 244 0.122416 9 O py
9 -0.117269 1 C pz 154 -0.117039 6 C pz
Vector 39 Occ=2.000000D+00 E=-2.906465D-01
MO Center= 6.3D-01, 2.6D-01, -1.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.213497 9 O px 251 0.194433 9 O px
67 -0.174894 3 C pz 154 0.164398 6 C pz
96 -0.158320 4 C pz 9 0.153293 1 C pz
243 0.147799 9 O px 71 -0.135834 3 C pz
158 0.135200 6 C pz 249 0.133683 9 O pz
Vector 40 Occ=2.000000D+00 E=-2.776085D-01
MO Center= -1.0D+00, -3.7D-01, 1.1D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.324387 7 Cl pz 195 0.235343 7 Cl pz
125 -0.200717 5 C pz 38 0.198151 2 C pz
183 -0.197694 7 Cl pz 42 0.176004 2 C pz
129 -0.167122 5 C pz 189 0.152010 7 Cl pz
96 -0.145149 4 C pz 34 0.131044 2 C pz
Vector 41 Occ=0.000000D+00 E=-7.799388D-02
MO Center= 2.4D-01, 4.5D-01, -3.5D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.387985 3 C pz 162 0.289869 6 C pz
158 0.279164 6 C pz 71 0.252043 3 C pz
46 -0.227254 2 C pz 224 0.208875 8 C pz
154 0.202747 6 C pz 67 0.193997 3 C pz
104 -0.190487 4 C pz 42 -0.180879 2 C pz
Vector 42 Occ=0.000000D+00 E=-5.161059D-02
MO Center= -6.1D-01, 4.8D-01, 4.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -0.439684 2 C pz 17 0.425379 1 C pz
133 -0.385329 5 C pz 104 0.334139 4 C pz
13 0.316578 1 C pz 129 -0.316518 5 C pz
42 -0.298037 2 C pz 100 0.297320 4 C pz
341 -0.239009 15 H s 283 0.227027 10 O s
Vector 43 Occ=0.000000D+00 E=-2.699725D-02
MO Center= 1.2D-01, 2.7D+00, 4.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 -1.530919 11 H s 225 1.481216 8 C s
312 -1.380479 12 H s 43 1.219273 2 C s
132 1.191141 5 C py 73 -1.097569 3 C px
15 -1.077630 1 C px 72 -0.901042 3 C s
130 0.856833 5 C s 196 0.805769 7 Cl s
Vector 44 Occ=0.000000D+00 E=-6.413571D-03
MO Center= -1.5D+00, 1.2D+00, 3.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.549464 5 C s 332 -2.095774 14 H s
302 -1.827056 11 H s 196 -1.741857 7 Cl s
72 -1.469703 3 C s 160 -1.465018 6 C px
45 -1.394793 2 C py 312 1.391499 12 H s
16 1.113295 1 C py 225 0.882628 8 C s
Vector 45 Occ=0.000000D+00 E= 1.971066D-04
MO Center= -2.3D+00, -1.6D+00, 4.4D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 5.898742 7 Cl s 132 4.825056 5 C py
72 -2.632676 3 C s 160 -2.179585 6 C px
131 2.161838 5 C px 225 2.094908 8 C s
332 -2.056383 14 H s 198 1.682770 7 Cl py
16 1.412676 1 C py 73 -1.261723 3 C px
Vector 46 Occ=0.000000D+00 E= 9.147232D-03
MO Center= -5.6D-01, 4.5D-01, 2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.521536 5 C s 14 -3.735309 1 C s
72 -3.140284 3 C s 322 -2.947425 13 H s
302 2.341457 11 H s 132 2.313778 5 C py
225 2.321232 8 C s 102 2.027302 4 C px
312 1.863580 12 H s 103 -1.827549 4 C py
Vector 47 Occ=0.000000D+00 E= 1.876367D-02
MO Center= 5.0D-01, 3.1D-01, -1.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.461264 1 C s 130 -2.369989 5 C s
322 1.129790 13 H s 103 1.027476 4 C py
74 -0.876950 3 C py 162 -0.854912 6 C pz
161 -0.793948 6 C py 132 -0.691132 5 C py
302 -0.644259 11 H s 17 0.623670 1 C pz
Vector 48 Occ=0.000000D+00 E= 2.412702D-02
MO Center= -5.1D-01, 7.1D-01, -3.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.682216 3 C s 14 -7.791166 1 C s
103 -4.034933 4 C py 332 3.957212 14 H s
322 -3.593039 13 H s 132 3.511704 5 C py
160 3.399475 6 C px 312 -2.916623 12 H s
15 -2.800930 1 C px 73 -2.644796 3 C px
Vector 49 Occ=0.000000D+00 E= 3.231471D-02
MO Center= -9.3D-01, 1.4D+00, 3.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 4.986621 11 H s 312 -4.425732 12 H s
16 -3.376410 1 C py 332 -3.390702 14 H s
15 2.812978 1 C px 45 2.590460 2 C py
160 -2.344578 6 C px 103 2.313819 4 C py
322 2.253476 13 H s 132 -1.968543 5 C py
Vector 50 Occ=0.000000D+00 E= 4.177045D-02
MO Center= -3.1D-01, -1.7D-01, -5.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.974355 3 C s 130 -5.915697 5 C s
15 -2.573131 1 C px 132 2.584428 5 C py
102 -2.571323 4 C px 14 -2.273575 1 C s
196 2.203557 7 Cl s 161 -2.113383 6 C py
322 1.689046 13 H s 73 -1.460308 3 C px
Vector 51 Occ=0.000000D+00 E= 4.591931D-02
MO Center= 1.1D-01, 4.9D-01, 4.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.880214 7 Cl s 312 -4.072428 12 H s
132 3.624482 5 C py 130 -3.602899 5 C s
45 2.759333 2 C py 131 2.404229 5 C px
322 1.972737 13 H s 302 1.777352 11 H s
159 -1.765922 6 C s 44 1.542191 2 C px
Vector 52 Occ=0.000000D+00 E= 6.163603D-02
MO Center= -4.2D-01, -5.8D-02, -3.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.747228 3 C s 312 -3.568324 12 H s
196 -2.986271 7 Cl s 16 -2.867507 1 C py
45 2.791233 2 C py 130 -2.768749 5 C s
302 2.723493 11 H s 132 -2.607676 5 C py
14 -2.219543 1 C s 342 2.186810 15 H s
Vector 53 Occ=0.000000D+00 E= 7.192013D-02
MO Center= 6.0D-01, 9.2D-01, 2.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.570051 3 C s 225 -7.770657 8 C s
132 -5.783287 5 C py 196 -5.679846 7 Cl s
159 5.063670 6 C s 131 -3.835700 5 C px
130 -3.021104 5 C s 226 2.749229 8 C px
302 2.735087 11 H s 15 2.044759 1 C px
Vector 54 Occ=0.000000D+00 E= 7.356556D-02
MO Center= 1.7D-01, 2.1D-01, 3.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.833992 3 C s 225 -6.816096 8 C s
159 6.014423 6 C s 196 -5.219982 7 Cl s
14 -4.746452 1 C s 132 -3.714565 5 C py
131 -3.331289 5 C px 43 -2.858942 2 C s
226 2.858431 8 C px 15 2.702949 1 C px
Vector 55 Occ=0.000000D+00 E= 7.839815D-02
MO Center= -2.7D-01, -1.9D-01, 4.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.267370 3 C s 225 -10.394054 8 C s
159 9.855622 6 C s 43 -7.919511 2 C s
73 6.242325 3 C px 130 -5.910342 5 C s
16 5.324226 1 C py 102 -4.320327 4 C px
132 4.093573 5 C py 14 -4.016681 1 C s
Vector 56 Occ=0.000000D+00 E= 8.386198D-02
MO Center= 1.5D-01, 1.4D+00, 3.1D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 12.267943 8 C s 72 -9.921642 3 C s
14 9.680030 1 C s 43 9.604608 2 C s
159 -7.997395 6 C s 161 -7.239821 6 C py
15 -4.668945 1 C px 312 -4.490641 12 H s
16 -3.964536 1 C py 73 -3.842450 3 C px
Vector 57 Occ=0.000000D+00 E= 9.362555D-02
MO Center= 4.4D-01, 2.1D-01, -2.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -15.058314 5 C s 72 13.871552 3 C s
225 -13.687793 8 C s 159 9.133503 6 C s
14 6.688828 1 C s 73 5.734800 3 C px
312 -5.343653 12 H s 44 4.905308 2 C px
102 -4.673047 4 C px 45 4.388612 2 C py
Vector 58 Occ=0.000000D+00 E= 9.761698D-02
MO Center= 5.0D-03, 7.5D-01, -1.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 9.973775 8 C s 72 -7.917827 3 C s
159 -7.601738 6 C s 226 -5.012332 8 C px
16 -4.663899 1 C py 302 4.645565 11 H s
44 -4.275639 2 C px 131 3.940260 5 C px
161 -3.257084 6 C py 101 -3.065717 4 C s
Vector 59 Occ=0.000000D+00 E= 1.015145D-01
MO Center= -1.8D+00, 1.9D+00, 1.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 8.144188 11 H s 16 -7.383797 1 C py
132 -6.030578 5 C py 130 -5.905231 5 C s
14 5.824667 1 C s 225 -5.666863 8 C s
74 -5.056578 3 C py 73 5.027747 3 C px
15 4.787604 1 C px 44 4.066142 2 C px
Vector 60 Occ=0.000000D+00 E= 1.103311D-01
MO Center= -4.7D-01, 1.4D+00, -1.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.597714 3 C s 130 -19.700530 5 C s
225 -8.946238 8 C s 312 -8.501034 12 H s
196 7.892551 7 Cl s 45 7.438323 2 C py
160 6.783513 6 C px 132 5.824308 5 C py
332 5.386726 14 H s 159 5.199817 6 C s
Vector 61 Occ=0.000000D+00 E= 1.117271D-01
MO Center= -8.1D-01, -1.4D-01, -5.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.259077 3 C s 130 -12.470210 5 C s
225 -8.893237 8 C s 159 5.375671 6 C s
160 4.677468 6 C px 332 4.411072 14 H s
226 3.248140 8 C px 103 -2.914741 4 C py
73 2.820702 3 C px 43 -2.490322 2 C s
Vector 62 Occ=0.000000D+00 E= 1.184526D-01
MO Center= -6.6D-01, 4.7D-02, 1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.207793 1 C s 225 -4.331256 8 C s
196 -3.651161 7 Cl s 132 -3.587913 5 C py
159 3.360809 6 C s 73 2.983429 3 C px
72 -2.878484 3 C s 162 2.876888 6 C pz
15 2.679228 1 C px 44 2.558214 2 C px
Vector 63 Occ=0.000000D+00 E= 1.213661D-01
MO Center= -2.4D+00, -4.4D-02, -4.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 33.635908 1 C s 72 -20.732155 3 C s
130 -15.615520 5 C s 131 11.347694 5 C px
160 -10.753097 6 C px 161 -9.738727 6 C py
332 -9.511462 14 H s 44 8.964483 2 C px
15 7.740282 1 C px 196 7.541270 7 Cl s
Vector 64 Occ=0.000000D+00 E= 1.223479D-01
MO Center= -2.4D-01, -5.4D-01, 9.7D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.128362 3 C s 196 7.733702 7 Cl s
132 7.058338 5 C py 14 -7.013150 1 C s
225 6.724896 8 C s 130 -6.167019 5 C s
44 -5.572424 2 C px 159 -4.968921 6 C s
103 -4.482911 4 C py 73 -3.805189 3 C px
Vector 65 Occ=0.000000D+00 E= 1.250701D-01
MO Center= -7.5D-01, -3.9D-01, -6.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.015043 5 C s 225 5.154699 8 C s
14 -4.446778 1 C s 160 -4.146872 6 C px
72 -4.023941 3 C s 159 -2.486364 6 C s
332 -2.441540 14 H s 75 -2.230200 3 C pz
44 -2.202065 2 C px 228 1.879126 8 C pz
Vector 66 Occ=0.000000D+00 E= 1.280376D-01
MO Center= -4.7D-01, -4.0D-01, 3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 5.537665 4 C py 14 -4.366397 1 C s
130 3.908547 5 C s 322 3.790695 13 H s
225 -3.198580 8 C s 75 2.985109 3 C pz
196 -2.890099 7 Cl s 132 -2.810589 5 C py
161 2.805513 6 C py 102 -2.727051 4 C px
Vector 67 Occ=0.000000D+00 E= 1.326247D-01
MO Center= 4.0D-01, -1.2D+00, -8.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.531209 1 C s 103 11.655155 4 C py
72 -11.524689 3 C s 322 10.971395 13 H s
130 -10.571831 5 C s 132 -7.900727 5 C py
225 -6.393512 8 C s 44 6.040741 2 C px
74 -6.002093 3 C py 73 5.904540 3 C px
Vector 68 Occ=0.000000D+00 E= 1.470238D-01
MO Center= 6.1D-01, 5.7D-01, -2.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.873841 5 C s 312 9.016002 12 H s
16 7.906116 1 C py 45 -7.594255 2 C py
43 -7.120753 2 C s 161 6.827579 6 C py
302 -5.724635 11 H s 72 -5.237905 3 C s
227 4.969724 8 C py 14 -4.804146 1 C s
Vector 69 Occ=0.000000D+00 E= 1.561820D-01
MO Center= -1.1D-01, 4.6D-01, 1.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.366449 5 C s 72 -21.712061 3 C s
15 10.173255 1 C px 103 7.828468 4 C py
161 7.177024 6 C py 196 -6.886216 7 Cl s
302 5.495161 11 H s 160 -5.444287 6 C px
102 4.905399 4 C px 73 4.672431 3 C px
Vector 70 Occ=0.000000D+00 E= 1.595096D-01
MO Center= -4.1D-01, 1.7D-01, 1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.544992 3 C s 225 -15.203126 8 C s
159 11.707631 6 C s 14 -9.245576 1 C s
161 8.864001 6 C py 15 8.484788 1 C px
302 5.613697 11 H s 43 -5.484389 2 C s
226 5.091326 8 C px 312 -4.688256 12 H s
Vector 71 Occ=0.000000D+00 E= 1.630879D-01
MO Center= -1.2D-01, 1.2D+00, 2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 24.663774 5 C s 16 14.690030 1 C py
14 -11.692141 1 C s 43 -10.831623 2 C s
45 -9.429001 2 C py 159 9.395631 6 C s
161 8.974081 6 C py 225 -8.298820 8 C s
102 7.850686 4 C px 302 -6.369289 11 H s
Vector 72 Occ=0.000000D+00 E= 1.717063D-01
MO Center= -7.2D-01, 1.3D-01, -1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -28.286653 5 C s 14 26.120018 1 C s
225 -16.740756 8 C s 161 -11.738370 6 C py
159 11.120768 6 C s 44 10.103107 2 C px
73 7.969484 3 C px 131 7.747580 5 C px
196 6.919825 7 Cl s 72 5.998011 3 C s
Vector 73 Occ=0.000000D+00 E= 1.772643D-01
MO Center= -1.9D-01, 7.2D-01, -4.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 34.219824 5 C s 72 -18.615393 3 C s
161 11.573596 6 C py 14 -10.574613 1 C s
102 10.420557 4 C px 15 9.890086 1 C px
16 7.628771 1 C py 75 6.857285 3 C pz
46 -5.872770 2 C pz 159 5.835154 6 C s
Vector 74 Occ=0.000000D+00 E= 1.814076D-01
MO Center= -4.0D-01, -3.1D-02, 1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.577160 5 C s 72 -19.259980 3 C s
133 7.599286 5 C pz 161 7.582646 6 C py
102 7.018158 4 C px 14 -6.100451 1 C s
16 5.244336 1 C py 15 4.942154 1 C px
162 -4.766737 6 C pz 74 4.648498 3 C py
Vector 75 Occ=0.000000D+00 E= 1.933127D-01
MO Center= -3.0D-01, 1.2D+00, 1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 52.852876 3 C s 14 -38.564549 1 C s
130 -17.349038 5 C s 44 -15.603274 2 C px
132 14.076693 5 C py 102 -13.650678 4 C px
103 -11.936875 4 C py 196 9.902756 7 Cl s
45 9.733000 2 C py 15 -6.676980 1 C px
Vector 76 Occ=0.000000D+00 E= 1.983207D-01
MO Center= -2.0D-02, 4.6D-01, -9.0D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 61.317468 3 C s 14 -38.427723 1 C s
131 -19.674873 5 C px 225 -16.108221 8 C s
196 -15.986784 7 Cl s 44 -12.192046 2 C px
130 -10.582230 5 C s 159 8.994619 6 C s
160 8.930588 6 C px 103 -8.837922 4 C py
Vector 77 Occ=0.000000D+00 E= 2.005389D-01
MO Center= -3.6D-01, 3.1D-01, 4.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 42.772403 1 C s 130 -28.105296 5 C s
132 -24.639433 5 C py 196 -18.156015 7 Cl s
225 -16.753539 8 C s 73 15.228629 3 C px
74 -11.547546 3 C py 159 10.385733 6 C s
161 -10.060294 6 C py 16 -8.998899 1 C py
Vector 78 Occ=0.000000D+00 E= 2.074622D-01
MO Center= 1.2D+00, 7.4D-01, 7.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.470886 1 C s 43 15.136219 2 C s
159 -12.430780 6 C s 225 12.478680 8 C s
161 -12.344655 6 C py 130 -11.357101 5 C s
15 -9.637688 1 C px 16 -9.214327 1 C py
72 -8.779335 3 C s 45 6.276209 2 C py
Vector 79 Occ=0.000000D+00 E= 2.153786D-01
MO Center= -7.1D-01, 6.8D-01, -4.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 34.678966 3 C s 130 -32.150345 5 C s
15 -24.707851 1 C px 43 24.557368 2 C s
159 -24.482042 6 C s 73 -21.574628 3 C px
225 15.693975 8 C s 161 -13.947299 6 C py
45 13.552342 2 C py 16 -12.784383 1 C py
Vector 80 Occ=0.000000D+00 E= 2.365287D-01
MO Center= 6.0D-01, 1.2D+00, -9.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 53.270791 8 C s 72 -46.660194 3 C s
159 -45.329038 6 C s 43 24.116405 2 C s
73 -20.946559 3 C px 16 -16.123706 1 C py
44 -15.983734 2 C px 15 -13.729641 1 C px
226 -12.727420 8 C px 130 12.498537 5 C s
Vector 81 Occ=0.000000D+00 E= 2.436346D-01
MO Center= -7.3D-01, 3.3D-01, 7.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 33.051156 1 C s 43 22.074768 2 C s
72 -22.069020 3 C s 161 -21.180418 6 C py
196 -19.569255 7 Cl s 225 16.340328 8 C s
159 -13.917021 6 C s 132 -12.631102 5 C py
16 -10.986184 1 C py 15 -10.231886 1 C px
Vector 82 Occ=0.000000D+00 E= 2.471789D-01
MO Center= 4.8D-02, 2.2D-01, -8.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 44.913149 8 C s 130 40.157209 5 C s
159 -34.936272 6 C s 72 -34.094662 3 C s
73 -23.425013 3 C px 43 21.650995 2 C s
14 -17.880520 1 C s 196 -17.235393 7 Cl s
44 -15.697783 2 C px 15 -15.419985 1 C px
Vector 83 Occ=0.000000D+00 E= 2.542959D-01
MO Center= -2.3D-01, 3.2D-01, 1.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 21.959569 8 C s 159 -19.247402 6 C s
130 -16.637527 5 C s 161 -15.510815 6 C py
14 14.553459 1 C s 72 -12.976724 3 C s
15 -12.514699 1 C px 43 12.523560 2 C s
131 9.946336 5 C px 102 -7.260481 4 C px
Vector 84 Occ=0.000000D+00 E= 2.615028D-01
MO Center= -9.3D-02, 5.4D-02, -1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 38.359233 5 C s 72 -23.267447 3 C s
15 12.889183 1 C px 14 -11.635070 1 C s
161 11.666215 6 C py 102 10.256188 4 C px
160 -8.584896 6 C px 159 7.893321 6 C s
43 -6.841379 2 C s 16 6.629101 1 C py
Vector 85 Occ=0.000000D+00 E= 2.639255D-01
MO Center= -1.7D-01, 7.8D-01, -3.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 49.397348 3 C s 14 -30.926723 1 C s
130 -19.357652 5 C s 45 15.126402 2 C py
103 -15.152765 4 C py 44 -14.482379 2 C px
15 -13.881835 1 C px 131 -12.189068 5 C px
16 -11.652531 1 C py 43 11.228049 2 C s
Vector 86 Occ=0.000000D+00 E= 2.717554D-01
MO Center= 1.8D+00, 8.4D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -24.988369 8 C s 14 24.009927 1 C s
159 23.033584 6 C s 44 18.208805 2 C px
73 18.262119 3 C px 43 -16.937927 2 C s
15 15.492504 1 C px 72 -14.932040 3 C s
196 10.952961 7 Cl s 131 7.073946 5 C px
Vector 87 Occ=0.000000D+00 E= 2.848975D-01
MO Center= 2.2D+00, 5.7D-02, -7.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.637287 6 C s 15 11.971802 1 C px
225 -11.877927 8 C s 44 9.306795 2 C px
43 -7.997794 2 C s 73 7.020486 3 C px
196 6.847769 7 Cl s 161 6.706410 6 C py
72 -6.396373 3 C s 130 5.969262 5 C s
Vector 88 Occ=0.000000D+00 E= 2.931495D-01
MO Center= 4.5D-01, 7.1D-01, 1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -51.347457 3 C s 14 47.187535 1 C s
44 16.625004 2 C px 131 14.098736 5 C px
103 12.856298 4 C py 161 -10.129123 6 C py
160 -10.004451 6 C px 102 9.300717 4 C px
74 -9.005043 3 C py 15 8.228464 1 C px
Vector 89 Occ=0.000000D+00 E= 2.971430D-01
MO Center= 1.7D+00, 1.0D+00, 6.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.893730 1 C py 225 -11.855757 8 C s
45 -10.734842 2 C py 159 9.081984 6 C s
72 -8.908455 3 C s 130 8.889628 5 C s
44 8.219860 2 C px 14 7.944876 1 C s
43 -7.917259 2 C s 302 -7.236113 11 H s
Vector 90 Occ=0.000000D+00 E= 3.055277D-01
MO Center= 2.5D+00, 8.7D-01, -2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.201559 3 C s 130 -14.971626 5 C s
14 -14.300516 1 C s 45 10.339396 2 C py
44 -8.497090 2 C px 131 -7.656706 5 C px
160 7.043561 6 C px 74 -6.723519 3 C py
227 6.478596 8 C py 15 -6.355483 1 C px
Vector 91 Occ=0.000000D+00 E= 3.105904D-01
MO Center= 1.6D+00, 1.3D-01, -2.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 21.957070 5 C s 72 -17.513973 3 C s
16 8.875957 1 C py 73 -8.789224 3 C px
102 7.186492 4 C px 45 -6.528101 2 C py
196 -4.926382 7 Cl s 302 -4.917068 11 H s
44 4.493610 2 C px 74 4.187927 3 C py
Vector 92 Occ=0.000000D+00 E= 3.148534D-01
MO Center= 1.4D-02, 2.9D-01, 2.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 21.711268 8 C s 44 -17.333317 2 C px
159 -16.500096 6 C s 43 13.456095 2 C s
14 -13.027916 1 C s 103 -12.117672 4 C py
73 -11.591875 3 C px 196 -11.160176 7 Cl s
72 8.565049 3 C s 160 -7.661050 6 C px
Vector 93 Occ=0.000000D+00 E= 3.236473D-01
MO Center= 9.8D-02, 1.5D-01, -2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 23.531156 5 C s 225 -16.561701 8 C s
72 -15.372936 3 C s 43 -14.260347 2 C s
159 13.950046 6 C s 102 13.389365 4 C px
44 13.011223 2 C px 16 12.355604 1 C py
160 10.657846 6 C px 161 10.416298 6 C py
Vector 94 Occ=0.000000D+00 E= 3.362123D-01
MO Center= 1.4D+00, 1.2D+00, 1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.443400 3 C s 130 -16.587988 5 C s
73 12.059272 3 C px 159 12.095029 6 C s
225 -11.680304 8 C s 283 -11.170209 10 O s
16 9.096087 1 C py 132 8.992317 5 C py
102 -8.910828 4 C px 43 -8.833258 2 C s
Vector 95 Occ=0.000000D+00 E= 3.451408D-01
MO Center= 6.3D-01, -1.0D-01, -1.1D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 28.515593 1 C s 130 -24.870918 5 C s
225 -19.675410 8 C s 73 15.721687 3 C px
159 14.973036 6 C s 102 -13.253566 4 C px
15 12.190801 1 C px 44 11.232308 2 C px
131 10.880599 5 C px 74 -10.171221 3 C py
Vector 96 Occ=0.000000D+00 E= 3.633935D-01
MO Center= 9.9D-01, 2.4D-02, -1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.114742 6 C s 43 -7.336696 2 C s
15 6.725504 1 C px 225 -6.545141 8 C s
73 6.351428 3 C px 161 5.969450 6 C py
254 5.650965 9 O s 283 -5.667000 10 O s
39 -5.421746 2 C s 102 -5.335917 4 C px
Vector 97 Occ=0.000000D+00 E= 3.831233D-01
MO Center= 3.1D-01, -2.4D-01, -4.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.570105 3 C s 130 -18.518400 5 C s
15 -11.635603 1 C px 14 -10.123200 1 C s
44 -8.088834 2 C px 102 -8.073071 4 C px
103 -7.465976 4 C py 43 6.796539 2 C s
159 -5.411805 6 C s 73 -5.355721 3 C px
Vector 98 Occ=0.000000D+00 E= 4.001143D-01
MO Center= -2.9D-01, 7.3D-01, 1.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.438602 1 C s 73 11.276191 3 C px
72 -7.027978 3 C s 159 6.925705 6 C s
132 -6.532763 5 C py 283 -6.552450 10 O s
225 -6.345042 8 C s 39 5.835423 2 C s
15 5.644530 1 C px 196 -4.448063 7 Cl s
Vector 99 Occ=0.000000D+00 E= 4.078743D-01
MO Center= -6.7D-01, -5.1D-01, 6.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.210678 3 C s 130 -14.919062 5 C s
225 -13.633506 8 C s 159 9.493732 6 C s
102 -7.527451 4 C px 73 5.634423 3 C px
39 -4.371003 2 C s 43 -4.107998 2 C s
227 -3.747884 8 C py 103 -3.637583 4 C py
Vector 100 Occ=0.000000D+00 E= 4.142973D-01
MO Center= 1.1D-01, -1.2D-01, -8.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.838433 3 C s 130 -18.273143 5 C s
102 -6.889657 4 C px 225 -5.061672 8 C s
16 -4.378303 1 C py 45 4.382481 2 C py
126 3.825334 5 C s 97 3.659938 4 C s
10 -3.356339 1 C s 68 3.372688 3 C s
Vector 101 Occ=0.000000D+00 E= 4.160943D-01
MO Center= -9.5D-01, -1.1D+00, -2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.459874 5 C s 74 4.904964 3 C py
254 4.902247 9 O s 16 4.868242 1 C py
126 -4.849841 5 C s 102 -4.099647 4 C px
221 -3.583228 8 C s 14 -3.206608 1 C s
39 3.051312 2 C s 132 2.920066 5 C py
Vector 102 Occ=0.000000D+00 E= 4.273269D-01
MO Center= -7.7D-01, -4.0D-02, -9.4D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -16.414973 3 C s 14 16.152120 1 C s
225 13.452767 8 C s 43 10.126709 2 C s
159 -9.746406 6 C s 161 -8.060224 6 C py
16 -6.464277 1 C py 160 -6.031459 6 C px
97 5.265426 4 C s 332 -4.560097 14 H s
Vector 103 Occ=0.000000D+00 E= 4.378107D-01
MO Center= -5.7D-01, -7.1D-01, -9.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.662104 3 C s 159 6.223970 6 C s
102 -6.033272 4 C px 103 -5.091452 4 C py
73 4.948269 3 C px 196 -4.512191 7 Cl s
225 -4.392435 8 C s 227 -3.575032 8 C py
70 3.435654 3 C py 130 -3.109271 5 C s
Vector 104 Occ=0.000000D+00 E= 4.416844D-01
MO Center= -1.4D+00, -1.2D+00, -2.6D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.039174 3 C s 130 -4.841789 5 C s
126 3.169451 5 C s 44 -3.066463 2 C px
14 -3.022854 1 C s 254 -2.857033 9 O s
10 2.614378 1 C s 103 -2.339634 4 C py
45 2.162874 2 C py 131 -1.920573 5 C px
Vector 105 Occ=0.000000D+00 E= 4.443087D-01
MO Center= -1.3D+00, -1.3D+00, 1.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.385818 3 C s 225 -10.064183 8 C s
159 9.559532 6 C s 43 -7.580719 2 C s
73 7.352286 3 C px 14 -4.544838 1 C s
161 4.369888 6 C py 103 -3.898055 4 C py
15 3.845827 1 C px 102 -3.674419 4 C px
Vector 106 Occ=0.000000D+00 E= 4.553371D-01
MO Center= -7.1D-01, 8.7D-01, 6.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.039184 3 C s 73 -13.806730 3 C px
43 11.990302 2 C s 159 -11.282031 6 C s
14 -9.982876 1 C s 15 -7.603762 1 C px
225 7.534262 8 C s 45 7.326463 2 C py
130 -6.544410 5 C s 39 -5.960004 2 C s
Vector 107 Occ=0.000000D+00 E= 4.635715D-01
MO Center= -6.5D-01, -7.8D-01, 1.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.054949 5 C s 72 -15.327894 3 C s
97 11.057173 4 C s 196 -9.996763 7 Cl s
14 -9.058391 1 C s 132 -8.623691 5 C py
161 8.294985 6 C py 102 7.314154 4 C px
131 -7.322377 5 C px 103 7.223629 4 C py
Vector 108 Occ=0.000000D+00 E= 4.722030D-01
MO Center= -8.7D-01, 1.6D-01, -2.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.372619 3 C s 130 -17.291750 5 C s
225 -9.182178 8 C s 14 -7.856155 1 C s
102 -7.567060 4 C px 159 7.383320 6 C s
155 -6.383609 6 C s 103 -5.757950 4 C py
196 5.458194 7 Cl s 10 5.352909 1 C s
Vector 109 Occ=0.000000D+00 E= 4.837415D-01
MO Center= -1.1D+00, -1.2D-01, 1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.708653 5 C s 132 8.955103 5 C py
72 -8.476925 3 C s 196 7.993204 7 Cl s
14 -7.928684 1 C s 159 7.379065 6 C s
15 7.249687 1 C px 161 6.952221 6 C py
43 -6.688217 2 C s 10 6.552890 1 C s
Vector 110 Occ=0.000000D+00 E= 4.877897D-01
MO Center= -4.7D-01, -1.5D-01, 8.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.131227 5 C s 14 -6.454131 1 C s
102 5.641364 4 C px 10 4.958577 1 C s
73 -4.393560 3 C px 97 -4.226055 4 C s
321 -3.951228 13 H s 132 3.636642 5 C py
99 -3.608446 4 C py 40 3.437455 2 C px
Vector 111 Occ=0.000000D+00 E= 4.973224D-01
MO Center= 1.3D-01, 6.7D-01, 3.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.840714 3 C s 225 -17.867644 8 C s
159 14.904459 6 C s 221 -14.622295 8 C s
43 -11.186319 2 C s 130 -10.909150 5 C s
73 7.915637 3 C px 16 7.184001 1 C py
39 6.196494 2 C s 102 -5.838264 4 C px
Vector 112 Occ=0.000000D+00 E= 5.034384D-01
MO Center= -6.4D-01, 1.1D+00, 1.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.902843 3 C s 130 -17.684179 5 C s
225 -16.709855 8 C s 159 10.267092 6 C s
221 -8.242515 8 C s 131 -5.970783 5 C px
283 5.465415 10 O s 102 -5.130186 4 C px
132 -4.383734 5 C py 160 4.073743 6 C px
Vector 113 Occ=0.000000D+00 E= 5.184769D-01
MO Center= -1.8D-01, 4.2D-01, 3.8D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.024367 3 C s 130 -16.379683 5 C s
225 -15.755479 8 C s 159 9.307529 6 C s
131 -5.917881 5 C px 68 -5.194821 3 C s
196 -4.843172 7 Cl s 126 4.707686 5 C s
102 -4.579105 4 C px 132 -4.513472 5 C py
Vector 114 Occ=0.000000D+00 E= 5.268825D-01
MO Center= -9.7D-01, -8.2D-01, 5.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.928033 3 C s 130 -22.048624 5 C s
196 -20.005351 7 Cl s 132 -16.825507 5 C py
126 12.042634 5 C s 131 -9.870215 5 C px
225 -9.443822 8 C s 43 7.131734 2 C s
16 -6.994108 1 C py 102 -6.123304 4 C px
Vector 115 Occ=0.000000D+00 E= 5.375718D-01
MO Center= 1.9D-01, 9.6D-01, 1.7D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -8.375155 8 C s 196 8.004694 7 Cl s
159 7.263506 6 C s 132 5.924848 5 C py
44 5.822595 2 C px 43 -5.488845 2 C s
341 -5.192989 15 H s 72 4.695164 3 C s
283 4.137854 10 O s 221 -3.785609 8 C s
Vector 116 Occ=0.000000D+00 E= 5.506224D-01
MO Center= 3.4D-02, 3.7D-01, -4.0D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 11.644741 8 C s 72 -10.362732 3 C s
159 -8.722241 6 C s 132 5.321210 5 C py
155 -5.149989 6 C s 43 4.541476 2 C s
196 4.389255 7 Cl s 73 -4.296331 3 C px
221 4.097100 8 C s 97 3.914757 4 C s
Vector 117 Occ=0.000000D+00 E= 5.624743D-01
MO Center= 3.7D-01, 1.6D-01, -5.4D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.968930 3 C s 14 -12.210264 1 C s
68 -10.629494 3 C s 225 -10.577237 8 C s
130 -8.443907 5 C s 159 7.539300 6 C s
39 5.972894 2 C s 43 -5.609224 2 C s
131 -4.471968 5 C px 102 -4.346395 4 C px
Vector 118 Occ=0.000000D+00 E= 5.751487D-01
MO Center= -7.8D-02, 3.0D-01, 1.7D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.562780 3 C s 130 -15.758015 5 C s
10 10.233481 1 C s 15 -9.513983 1 C px
102 -8.649043 4 C px 45 8.293697 2 C py
14 -7.998965 1 C s 159 -7.404408 6 C s
155 -7.189577 6 C s 44 -7.079015 2 C px
Vector 119 Occ=0.000000D+00 E= 5.798017D-01
MO Center= -5.5D-01, 5.8D-01, 1.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -5.807189 8 C s 14 5.354044 1 C s
130 -4.877326 5 C s 10 -4.059789 1 C s
16 -3.565145 1 C py 68 3.136153 3 C s
102 -2.158458 4 C px 155 2.147022 6 C s
161 -2.098407 6 C py 132 -2.024949 5 C py
Vector 120 Occ=0.000000D+00 E= 5.877388D-01
MO Center= -1.2D-01, 8.8D-01, 1.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.062218 5 C s 39 -13.907016 2 C s
196 -11.151636 7 Cl s 10 10.064427 1 C s
68 8.748105 3 C s 132 -6.048150 5 C py
72 -6.014110 3 C s 221 -5.790454 8 C s
14 -5.724631 1 C s 161 4.811482 6 C py
Vector 121 Occ=0.000000D+00 E= 5.966352D-01
MO Center= -4.8D-01, 1.3D+00, -3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 10.040850 1 C py 44 8.063868 2 C px
221 8.094466 8 C s 10 7.942559 1 C s
14 6.498364 1 C s 196 6.307258 7 Cl s
132 6.264182 5 C py 72 -5.910036 3 C s
301 -5.914406 11 H s 225 -4.877411 8 C s
Vector 122 Occ=0.000000D+00 E= 6.029286D-01
MO Center= -1.2D-01, 1.1D+00, -2.7D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 27.452327 3 C s 14 -22.966199 1 C s
225 -10.436262 8 C s 161 10.091279 6 C py
159 9.217402 6 C s 10 8.447699 1 C s
131 -7.690693 5 C px 43 -6.763502 2 C s
155 -6.231983 6 C s 39 -5.095823 2 C s
Vector 123 Occ=0.000000D+00 E= 6.113072D-01
MO Center= -8.6D-01, 8.4D-01, 4.0D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.356560 5 C s 14 -11.000068 1 C s
16 8.529339 1 C py 43 -7.088204 2 C s
155 -7.055917 6 C s 45 -6.269924 2 C py
132 5.909415 5 C py 39 5.709026 2 C s
159 5.669096 6 C s 15 5.577340 1 C px
Vector 124 Occ=0.000000D+00 E= 6.190086D-01
MO Center= -2.4D-02, 4.1D-01, 1.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.889619 3 C s 225 -7.360147 8 C s
159 7.293890 6 C s 155 -7.140729 6 C s
39 6.249417 2 C s 73 5.277349 3 C px
102 -5.284887 4 C px 16 4.969499 1 C py
126 4.954952 5 C s 97 -4.884069 4 C s
Vector 125 Occ=0.000000D+00 E= 6.293055D-01
MO Center= 6.2D-01, 9.9D-01, -3.1D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 10.453148 1 C px 225 -9.569419 8 C s
159 9.226273 6 C s 43 -7.661704 2 C s
73 7.445991 3 C px 221 -5.994524 8 C s
45 -5.846100 2 C py 126 5.798583 5 C s
14 5.461834 1 C s 72 -5.155492 3 C s
Vector 126 Occ=0.000000D+00 E= 6.343132D-01
MO Center= -7.1D-01, -3.3D-01, 4.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 18.128626 7 Cl s 130 16.878024 5 C s
132 14.231763 5 C py 72 -12.852382 3 C s
14 -11.777092 1 C s 43 -9.732545 2 C s
161 8.679982 6 C py 221 8.606953 8 C s
16 7.314245 1 C py 180 -7.280907 7 Cl s
Vector 127 Occ=0.000000D+00 E= 6.412230D-01
MO Center= -1.0D+00, -4.5D-01, 1.7D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 21.530164 8 C s 130 20.779802 5 C s
159 -16.180146 6 C s 14 -13.952564 1 C s
73 -13.364398 3 C px 126 -13.056098 5 C s
196 -12.317146 7 Cl s 72 -11.641823 3 C s
43 10.726556 2 C s 155 10.371039 6 C s
Vector 128 Occ=0.000000D+00 E= 6.461543D-01
MO Center= -8.2D-01, 4.2D-01, 2.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.190417 3 C s 196 -6.038339 7 Cl s
14 -5.987448 1 C s 130 -5.527509 5 C s
225 -5.332559 8 C s 102 -4.501677 4 C px
68 -4.318742 3 C s 221 4.285030 8 C s
159 4.195183 6 C s 131 -3.802900 5 C px
Vector 129 Occ=0.000000D+00 E= 6.512455D-01
MO Center= -1.0D+00, 5.0D-01, -3.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 40.714485 3 C s 14 -21.662245 1 C s
130 -14.065648 5 C s 160 13.978391 6 C px
225 -11.059252 8 C s 45 9.796818 2 C py
131 -9.637524 5 C px 155 -9.129407 6 C s
103 -7.613834 4 C py 68 -6.952434 3 C s
Vector 130 Occ=0.000000D+00 E= 6.618692D-01
MO Center= -5.4D-01, 7.2D-01, -5.9D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 20.212621 8 C s 159 -17.635624 6 C s
73 -13.084524 3 C px 72 -12.023223 3 C s
43 10.477102 2 C s 15 -9.418559 1 C px
44 -6.788124 2 C px 130 6.300649 5 C s
155 6.132642 6 C s 161 -5.897554 6 C py
Vector 131 Occ=0.000000D+00 E= 6.669975D-01
MO Center= -1.5D-01, -4.9D-01, -7.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 34.965504 1 C s 72 -22.227891 3 C s
103 15.404396 4 C py 130 -14.365490 5 C s
132 -12.310463 5 C py 74 -11.107361 3 C py
16 -10.860096 1 C py 131 9.707385 5 C px
160 -9.273811 6 C px 161 -8.491425 6 C py
Vector 132 Occ=0.000000D+00 E= 6.842476D-01
MO Center= 2.2D-01, 4.0D-01, 6.5D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.493389 4 C s 72 7.862226 3 C s
225 -7.029799 8 C s 221 6.631692 8 C s
10 -6.488124 1 C s 130 -6.453926 5 C s
155 -6.306837 6 C s 159 6.012084 6 C s
73 5.735447 3 C px 160 4.980267 6 C px
Vector 133 Occ=0.000000D+00 E= 6.847878D-01
MO Center= -1.7D-01, 3.3D-01, -6.1D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.667843 5 C s 196 -11.119951 7 Cl s
221 10.070511 8 C s 45 -8.174377 2 C py
225 7.560211 8 C s 102 6.052439 4 C px
159 -5.939619 6 C s 312 5.837825 12 H s
43 5.578114 2 C s 68 -5.584297 3 C s
Vector 134 Occ=0.000000D+00 E= 7.032408D-01
MO Center= 1.4D-01, 2.3D-01, -7.6D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.602929 1 C s 225 -7.895756 8 C s
44 7.297326 2 C px 221 -6.509891 8 C s
72 -6.051608 3 C s 159 6.068041 6 C s
254 5.969609 9 O s 68 5.291813 3 C s
126 -4.924409 5 C s 39 -4.110773 2 C s
Vector 135 Occ=0.000000D+00 E= 7.244101D-01
MO Center= -7.2D-02, 3.1D-01, -4.6D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -11.556631 3 C s 14 10.902822 1 C s
97 -10.059350 4 C s 225 -9.744971 8 C s
44 8.234862 2 C px 15 7.295796 1 C px
159 7.239108 6 C s 196 6.957643 7 Cl s
68 6.901472 3 C s 221 -5.875424 8 C s
Vector 136 Occ=0.000000D+00 E= 7.264549D-01
MO Center= 7.4D-01, 5.9D-01, -9.0D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.577689 3 C s 39 9.154961 2 C s
130 -8.369022 5 C s 69 7.876390 3 C px
222 7.585892 8 C px 221 -5.087950 8 C s
68 4.252566 3 C s 41 -3.691881 2 C py
14 -3.535687 1 C s 155 3.261890 6 C s
Vector 137 Occ=0.000000D+00 E= 7.355512D-01
MO Center= -2.4D-01, 2.8D-01, -6.8D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.717886 1 C s 126 7.763078 5 C s
97 -7.198271 4 C s 130 -6.829257 5 C s
16 -5.596791 1 C py 68 5.207280 3 C s
72 -5.188169 3 C s 74 -5.112263 3 C py
155 -4.736749 6 C s 223 -3.904535 8 C py
Vector 138 Occ=0.000000D+00 E= 7.441843D-01
MO Center= -5.8D-01, 6.1D-01, 5.6D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.476314 5 C s 97 -11.169848 4 C s
225 9.254275 8 C s 16 -9.042217 1 C py
43 8.016784 2 C s 159 -7.886465 6 C s
155 -7.773241 6 C s 39 -7.135124 2 C s
68 7.124729 3 C s 10 6.475363 1 C s
Vector 139 Occ=0.000000D+00 E= 7.681822D-01
MO Center= -5.7D-01, 9.9D-02, -4.6D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.063530 5 C s 10 6.818171 1 C s
68 6.180729 3 C s 155 -5.850546 6 C s
97 -5.033287 4 C s 39 -4.307093 2 C s
221 -3.681788 8 C s 72 3.052143 3 C s
160 -3.051964 6 C px 14 -2.768749 1 C s
Vector 140 Occ=0.000000D+00 E= 7.792069D-01
MO Center= 2.3D-01, 5.8D-01, 1.5D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.360238 1 C s 130 -11.216221 5 C s
70 -9.743198 3 C py 39 9.560378 2 C s
157 6.536305 6 C py 72 -5.752241 3 C s
97 -5.630014 4 C s 99 -5.643348 4 C py
127 -5.642512 5 C px 161 -5.379115 6 C py
Vector 141 Occ=0.000000D+00 E= 8.002609D-01
MO Center= -2.1D-01, 3.7D-01, -8.6D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.131853 3 C s 159 -8.059124 6 C s
225 7.968849 8 C s 43 7.141422 2 C s
130 -6.258330 5 C s 221 -6.233653 8 C s
15 -6.094031 1 C px 39 -6.120099 2 C s
44 -5.977809 2 C px 126 5.858103 5 C s
Vector 142 Occ=0.000000D+00 E= 8.268349D-01
MO Center= 6.5D-01, 1.0D+00, 2.7D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.305181 3 C s 39 6.289667 2 C s
10 -6.208780 1 C s 97 -5.476190 4 C s
223 4.974380 8 C py 40 -4.830314 2 C px
283 -4.100322 10 O s 11 -3.720948 1 C px
250 3.567214 9 O s 221 -3.287181 8 C s
Vector 143 Occ=0.000000D+00 E= 8.403816D-01
MO Center= 4.5D-01, 6.4D-01, 7.3D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 8.146409 3 C py 39 -7.390762 2 C s
68 6.777950 3 C s 98 5.751893 4 C px
127 4.715713 5 C px 40 -4.324671 2 C px
128 -3.488899 5 C py 157 -3.367983 6 C py
41 2.716463 2 C py 126 2.612038 5 C s
Vector 144 Occ=0.000000D+00 E= 8.558551D-01
MO Center= 1.4D-03, 4.4D-01, 1.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.443406 3 C s 72 9.978698 3 C s
221 -6.417780 8 C s 97 -5.195382 4 C s
130 -5.103790 5 C s 283 4.942947 10 O s
196 -4.646878 7 Cl s 70 -4.377478 3 C py
156 3.913144 6 C px 132 -3.856506 5 C py
Vector 145 Occ=0.000000D+00 E= 8.770957D-01
MO Center= 5.5D-01, 5.5D-01, 1.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 8.227344 3 C py 223 -6.452702 8 C py
40 -5.757035 2 C px 68 5.666118 3 C s
39 -5.373728 2 C s 69 -4.954694 3 C px
127 4.698282 5 C px 283 4.496323 10 O s
155 4.452138 6 C s 130 4.395658 5 C s
Vector 146 Occ=0.000000D+00 E= 8.859827D-01
MO Center= -2.8D-02, 3.6D-01, -1.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.320806 3 C s 97 -8.903865 4 C s
225 -8.604370 8 C s 159 8.004902 6 C s
70 -6.790884 3 C py 99 -5.253396 4 C py
72 4.572932 3 C s 44 4.298583 2 C px
223 4.153126 8 C py 73 3.752337 3 C px
Vector 147 Occ=0.000000D+00 E= 9.044236D-01
MO Center= -5.2D-01, -2.4D-01, 8.9D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 -8.599465 5 C px 97 8.506448 4 C s
155 -7.479849 6 C s 159 4.804114 6 C s
225 -4.562332 8 C s 180 -4.285777 7 Cl s
15 3.261117 1 C px 43 -3.211336 2 C s
73 3.098973 3 C px 40 -3.074761 2 C px
Vector 148 Occ=0.000000D+00 E= 9.161446D-01
MO Center= -1.0D+00, -5.2D-01, 7.7D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 8.280519 7 Cl s 225 -6.684425 8 C s
39 -6.223579 2 C s 159 5.625567 6 C s
155 -5.077962 6 C s 72 4.177867 3 C s
41 3.949211 2 C py 126 3.945137 5 C s
14 3.513363 1 C s 70 3.500745 3 C py
Vector 149 Occ=0.000000D+00 E= 9.500706D-01
MO Center= 2.5D-01, 2.0D-01, 9.3D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.167712 4 C s 70 7.396992 3 C py
39 -5.066570 2 C s 221 4.793865 8 C s
180 4.185662 7 Cl s 128 4.154782 5 C py
127 -4.018105 5 C px 69 -2.911756 3 C px
223 -2.818378 8 C py 254 -2.618436 9 O s
Vector 150 Occ=0.000000D+00 E= 9.582346D-01
MO Center= 3.8D-01, 3.2D-01, -6.4D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.855690 4 C s 70 8.530890 3 C py
72 7.448876 3 C s 221 -6.368529 8 C s
283 5.955732 10 O s 130 -5.275000 5 C s
126 -4.944859 5 C s 10 -4.699711 1 C s
14 -4.343049 1 C s 223 -4.317129 8 C py
Vector 151 Occ=0.000000D+00 E= 9.823720D-01
MO Center= -7.5D-01, 5.3D-01, -1.3D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.871864 4 C s 39 -8.554675 2 C s
10 6.154416 1 C s 130 -5.633171 5 C s
70 5.340837 3 C py 155 -5.181590 6 C s
127 -4.854541 5 C px 99 4.742151 4 C py
12 -4.369512 1 C py 41 3.585819 2 C py
Vector 152 Occ=0.000000D+00 E= 9.879857D-01
MO Center= 5.6D-01, 6.4D-01, 1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.229819 2 C s 128 5.662815 5 C py
180 5.625608 7 Cl s 130 4.963588 5 C s
222 -4.254699 8 C px 97 -4.202963 4 C s
250 4.036986 9 O s 225 3.716351 8 C s
99 -3.661492 4 C py 72 -3.027314 3 C s
Vector 153 Occ=0.000000D+00 E= 1.005561D+00
MO Center= -2.1D-02, 5.9D-01, 2.9D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -8.927889 2 C s 10 8.863942 1 C s
155 -8.221686 6 C s 97 5.283347 4 C s
68 5.018303 3 C s 14 4.912020 1 C s
130 -4.708579 5 C s 12 -4.646698 1 C py
127 -4.561601 5 C px 41 4.082453 2 C py
Vector 154 Occ=0.000000D+00 E= 1.015869D+00
MO Center= 1.1D+00, 8.9D-01, 1.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.233698 6 C s 10 -3.786508 1 C s
69 -3.747842 3 C px 128 -3.553198 5 C py
283 3.351666 10 O s 156 3.166554 6 C px
159 -2.841273 6 C s 126 -2.688309 5 C s
180 -2.417866 7 Cl s 73 -2.212038 3 C px
Vector 155 Occ=0.000000D+00 E= 1.029127D+00
MO Center= -2.6D-01, 6.5D-01, -6.6D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.339718 1 C s 14 4.742289 1 C s
127 -3.967569 5 C px 97 3.720366 4 C s
132 -3.635941 5 C py 196 -3.554364 7 Cl s
155 -3.384967 6 C s 68 3.084256 3 C s
12 -2.977302 1 C py 98 -2.871926 4 C px
Vector 156 Occ=0.000000D+00 E= 1.046610D+00
MO Center= -4.9D-02, 5.8D-01, 1.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.942949 6 C s 221 6.744868 8 C s
69 -6.522612 3 C px 130 4.867317 5 C s
156 4.515176 6 C px 97 -4.413783 4 C s
10 -4.080490 1 C s 128 -3.661613 5 C py
102 3.431559 4 C px 11 -2.837784 1 C px
Vector 157 Occ=0.000000D+00 E= 1.052908D+00
MO Center= -6.8D-02, 3.5D-01, -8.4D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 9.425512 8 C s 69 -8.375690 3 C px
97 -5.119006 4 C s 155 4.443749 6 C s
98 3.649459 4 C px 225 3.360872 8 C s
159 -3.057135 6 C s 39 -2.965571 2 C s
14 -2.915089 1 C s 222 -2.917558 8 C px
Vector 158 Occ=0.000000D+00 E= 1.074130D+00
MO Center= 1.5D+00, 9.1D-01, -1.1D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 8.332549 10 O s 14 6.179437 1 C s
250 5.502950 9 O s 68 5.274088 3 C s
73 5.275064 3 C px 72 -5.239644 3 C s
283 -4.412844 10 O s 221 -4.181426 8 C s
39 -3.391845 2 C s 280 -2.753015 10 O px
Vector 159 Occ=0.000000D+00 E= 1.076452D+00
MO Center= 1.2D+00, 6.4D-01, 1.6D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.049865 2 C s 72 11.837823 3 C s
10 -10.750962 1 C s 155 9.506989 6 C s
14 -6.330655 1 C s 130 -5.624984 5 C s
68 -5.553858 3 C s 126 -5.335962 5 C s
44 -5.302804 2 C px 41 -4.687529 2 C py
Vector 160 Occ=0.000000D+00 E= 1.083078D+00
MO Center= -1.3D-01, 1.2D+00, -2.5D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 9.866561 8 C s 72 -9.117039 3 C s
39 8.466102 2 C s 159 -7.610890 6 C s
70 -6.244907 3 C py 10 -5.929652 1 C s
130 5.640636 5 C s 73 -5.582561 3 C px
97 -5.171006 4 C s 43 4.392342 2 C s
Vector 161 Occ=0.000000D+00 E= 1.097031D+00
MO Center= 1.2D+00, 8.6D-01, 1.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.198002 3 C s 130 -8.944759 5 C s
68 7.527474 3 C s 97 7.549267 4 C s
39 -5.993341 2 C s 70 5.370878 3 C py
102 -5.072697 4 C px 126 -4.994142 5 C s
40 -4.474521 2 C px 127 -4.407477 5 C px
Vector 162 Occ=0.000000D+00 E= 1.114235D+00
MO Center= 1.1D+00, 2.6D-01, -2.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 18.017760 6 C s 39 16.483462 2 C s
10 -14.129543 1 C s 72 13.883136 3 C s
68 -11.691595 3 C s 130 -11.714999 5 C s
225 -10.539501 8 C s 69 8.279973 3 C px
159 8.286398 6 C s 126 -7.205484 5 C s
Vector 163 Occ=0.000000D+00 E= 1.132667D+00
MO Center= 1.3D+00, 7.5D-01, -4.3D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -8.832529 8 C s 72 8.293517 3 C s
279 -7.310589 10 O s 130 -7.032388 5 C s
159 5.979408 6 C s 126 -4.719012 5 C s
10 -4.456659 1 C s 39 4.200418 2 C s
221 4.058433 8 C s 283 3.042033 10 O s
Vector 164 Occ=0.000000D+00 E= 1.140299D+00
MO Center= 1.0D+00, 5.3D-01, -2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 17.488347 4 C s 126 -12.958654 5 C s
10 -11.572969 1 C s 68 -11.220101 3 C s
155 8.492014 6 C s 72 -8.204000 3 C s
98 -5.498735 4 C px 39 5.401265 2 C s
99 5.360607 4 C py 127 -4.769905 5 C px
Vector 165 Occ=0.000000D+00 E= 1.154443D+00
MO Center= 7.6D-01, 6.3D-01, 9.0D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -30.451657 4 C s 10 27.770659 1 C s
126 19.973896 5 C s 39 -19.685055 2 C s
68 19.486319 3 C s 155 -19.419838 6 C s
14 -12.266757 1 C s 69 -10.965209 3 C px
99 -10.456853 4 C py 156 -9.780374 6 C px
Vector 166 Occ=0.000000D+00 E= 1.163385D+00
MO Center= 1.6D-02, 4.4D-01, -2.9D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 31.517231 2 C s 155 30.161521 6 C s
68 -29.747685 3 C s 97 27.971151 4 C s
126 -27.691625 5 C s 10 -22.833648 1 C s
69 18.840186 3 C px 41 -13.601736 2 C py
99 13.431441 4 C py 156 12.938255 6 C px
Vector 167 Occ=0.000000D+00 E= 1.167200D+00
MO Center= 1.4D+00, 6.4D-02, -1.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.236644 1 C s 221 8.404259 8 C s
72 8.124043 3 C s 39 -7.986393 2 C s
69 -7.490738 3 C px 97 -7.337506 4 C s
130 -4.789066 5 C s 157 -3.657442 6 C py
12 -3.093757 1 C py 279 -3.105854 10 O s
Vector 168 Occ=0.000000D+00 E= 1.172888D+00
MO Center= 2.2D-01, 6.7D-01, 2.5D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 21.275104 5 C s 39 -17.859068 2 C s
68 14.114364 3 C s 97 -12.676193 4 C s
10 10.049477 1 C s 155 -9.996203 6 C s
98 9.372697 4 C px 72 7.393484 3 C s
127 6.767891 5 C px 130 -6.411690 5 C s
Vector 169 Occ=0.000000D+00 E= 1.192528D+00
MO Center= 3.9D-01, 1.2D-01, -1.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.562280 3 C s 130 -14.303242 5 C s
39 -9.728719 2 C s 221 -8.885023 8 C s
126 8.178651 5 C s 68 7.928389 3 C s
132 -5.274603 5 C py 225 -5.293200 8 C s
250 5.207306 9 O s 41 4.618638 2 C py
Vector 170 Occ=0.000000D+00 E= 1.204417D+00
MO Center= 6.6D-01, 8.0D-01, -1.9D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.490528 3 C s 10 15.115160 1 C s
155 -14.657385 6 C s 221 -11.348621 8 C s
222 7.830174 8 C px 159 6.596315 6 C s
43 -6.461802 2 C s 73 6.439983 3 C px
156 -6.308448 6 C px 69 6.081396 3 C px
Vector 171 Occ=0.000000D+00 E= 1.229541D+00
MO Center= 5.1D-01, 8.8D-01, -8.7D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.341603 3 C s 14 -11.817606 1 C s
225 -11.120342 8 C s 131 -7.293058 5 C px
10 6.898562 1 C s 130 -6.857998 5 C s
159 6.057738 6 C s 221 -4.993699 8 C s
68 -4.370803 3 C s 250 -4.251456 9 O s
Vector 172 Occ=0.000000D+00 E= 1.238560D+00
MO Center= 1.6D+00, 2.0D-01, -1.5D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.019674 3 C s 126 10.735107 5 C s
155 -9.351424 6 C s 10 7.632521 1 C s
14 -7.452274 1 C s 69 -7.119244 3 C px
130 -5.766848 5 C s 97 -5.720351 4 C s
44 -5.588317 2 C px 98 5.381083 4 C px
Vector 173 Occ=0.000000D+00 E= 1.249431D+00
MO Center= 3.3D-01, 5.7D-01, -1.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.196804 3 C s 130 -10.458604 5 C s
126 9.920155 5 C s 221 -8.707528 8 C s
11 5.708992 1 C px 40 4.532485 2 C px
157 4.512838 6 C py 98 4.198017 4 C px
15 -4.111706 1 C px 44 -3.852496 2 C px
Vector 174 Occ=0.000000D+00 E= 1.271914D+00
MO Center= -4.3D-01, 9.6D-01, 1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.480807 3 C s 159 10.797276 6 C s
11 -10.338323 1 C px 40 -9.554857 2 C px
225 -9.049326 8 C s 39 8.798333 2 C s
43 -8.688847 2 C s 15 7.861058 1 C px
130 7.522153 5 C s 155 -6.355920 6 C s
Vector 175 Occ=0.000000D+00 E= 1.286873D+00
MO Center= -4.3D-01, 7.5D-01, 1.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 8.645820 8 C s 39 -8.082794 2 C s
10 7.353935 1 C s 225 6.391274 8 C s
69 -6.358461 3 C px 159 -6.071855 6 C s
126 -5.944147 5 C s 14 -5.072294 1 C s
222 -4.082830 8 C px 73 -4.048235 3 C px
Vector 176 Occ=0.000000D+00 E= 1.292835D+00
MO Center= -6.8D-01, 5.4D-01, -2.9D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.973105 3 C s 130 -11.826520 5 C s
126 11.433241 5 C s 225 -9.161038 8 C s
159 5.455640 6 C s 68 -4.727774 3 C s
97 -4.374883 4 C s 155 -4.300239 6 C s
102 -3.467360 4 C px 122 -3.226893 5 C s
Vector 177 Occ=0.000000D+00 E= 1.304769D+00
MO Center= 3.5D-01, 6.1D-01, -1.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.682136 3 C s 155 -9.652498 6 C s
221 -9.060111 8 C s 68 -7.661146 3 C s
159 7.287741 6 C s 225 -6.874141 8 C s
39 6.723851 2 C s 250 6.082357 9 O s
130 -5.875446 5 C s 43 -5.786697 2 C s
Vector 178 Occ=0.000000D+00 E= 1.317835D+00
MO Center= -7.8D-01, 1.1D+00, 3.5D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 14.578335 1 C s 14 -10.641984 1 C s
72 7.886026 3 C s 157 -7.004615 6 C py
126 -4.922581 5 C s 221 -4.831843 8 C s
12 -4.506739 1 C py 97 -4.313871 4 C s
130 3.949617 5 C s 127 3.847646 5 C px
Vector 179 Occ=0.000000D+00 E= 1.333870D+00
MO Center= -3.1D-01, 7.4D-01, 2.6D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 14.437339 3 C s 72 -9.078887 3 C s
10 -8.360611 1 C s 14 6.529337 1 C s
225 5.342542 8 C s 157 5.046375 6 C py
99 -4.376435 4 C py 159 -4.376912 6 C s
126 4.204851 5 C s 97 -3.864117 4 C s
Vector 180 Occ=0.000000D+00 E= 1.341442D+00
MO Center= -6.4D-01, 1.6D-01, -1.5D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -11.293908 5 C s 97 11.190132 4 C s
68 4.771579 3 C s 132 -4.793094 5 C py
196 -4.705977 7 Cl s 98 -4.516160 4 C px
127 -4.408055 5 C px 39 -3.955489 2 C s
128 -3.703474 5 C py 72 3.527360 3 C s
Vector 181 Occ=0.000000D+00 E= 1.348263D+00
MO Center= -4.2D-01, 3.0D-01, 6.0D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.672003 4 C s 132 -6.786929 5 C py
196 -6.318714 7 Cl s 68 -3.834476 3 C s
72 3.750382 3 C s 73 3.451662 3 C px
225 -3.328435 8 C s 99 3.131279 4 C py
126 3.091116 5 C s 16 -2.983213 1 C py
Vector 182 Occ=0.000000D+00 E= 1.351596D+00
MO Center= -4.2D-01, 4.1D-01, 9.4D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 18.637564 5 C s 225 -8.031719 8 C s
97 -7.900014 4 C s 72 7.386522 3 C s
68 -6.096077 3 C s 39 5.249045 2 C s
98 4.901219 4 C px 127 4.579141 5 C px
132 -4.149831 5 C py 130 -4.023973 5 C s
Vector 183 Occ=0.000000D+00 E= 1.367904D+00
MO Center= -2.0D-01, 5.7D-01, 8.4D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.434735 4 C s 68 -8.058426 3 C s
225 -6.836975 8 C s 159 5.475530 6 C s
127 -4.868624 5 C px 155 -4.619195 6 C s
10 4.332868 1 C s 43 -3.908919 2 C s
73 3.676402 3 C px 126 -3.675231 5 C s
Vector 184 Occ=0.000000D+00 E= 1.388416D+00
MO Center= -2.1D-01, 5.6D-01, -1.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.652015 2 C s 68 -10.817306 3 C s
155 10.328590 6 C s 14 9.001177 1 C s
126 -6.739944 5 C s 221 5.810778 8 C s
69 4.791393 3 C px 103 4.549701 4 C py
130 -3.986964 5 C s 321 3.889442 13 H s
Vector 185 Occ=0.000000D+00 E= 1.394966D+00
MO Center= -3.6D-01, 9.4D-01, -1.6D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 16.681657 4 C s 39 -10.468251 2 C s
68 -9.369501 3 C s 155 -8.865929 6 C s
10 7.301536 1 C s 221 6.323576 8 C s
127 -5.964353 5 C px 69 5.580361 3 C px
15 4.791431 1 C px 70 4.758054 3 C py
Vector 186 Occ=0.000000D+00 E= 1.415460D+00
MO Center= 5.4D-01, 7.0D-01, 1.4D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 9.684094 2 C px 11 9.216626 1 C px
39 -8.857876 2 C s 70 -8.540835 3 C py
157 8.372260 6 C py 127 -8.122473 5 C px
98 -6.582312 4 C px 221 -6.236254 8 C s
10 5.941508 1 C s 68 5.298787 3 C s
Vector 187 Occ=0.000000D+00 E= 1.424903D+00
MO Center= -3.4D-01, 1.2D+00, 2.6D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 24.120512 6 C s 126 -18.753136 5 C s
10 -16.961804 1 C s 130 12.682972 5 C s
68 -12.424532 3 C s 97 11.073425 4 C s
72 -10.926184 3 C s 156 6.262097 6 C px
45 -6.099771 2 C py 41 -6.025168 2 C py
Vector 188 Occ=0.000000D+00 E= 1.446173D+00
MO Center= -2.9D-01, 6.5D-01, 6.4D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -20.419810 3 C s 39 19.803944 2 C s
97 16.890749 4 C s 72 13.349503 3 C s
10 -13.226289 1 C s 126 -12.144444 5 C s
130 -8.309787 5 C s 221 7.220240 8 C s
159 6.152295 6 C s 225 -5.983110 8 C s
Vector 189 Occ=0.000000D+00 E= 1.458005D+00
MO Center= 6.7D-01, 4.2D-01, 3.4D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 20.188169 3 C py 39 -15.049240 2 C s
97 13.841895 4 C s 99 10.534736 4 C py
126 -9.423001 5 C s 40 -8.052387 2 C px
41 7.791547 2 C py 98 7.799900 4 C px
157 -7.666007 6 C py 155 7.156578 6 C s
Vector 190 Occ=0.000000D+00 E= 1.475402D+00
MO Center= 8.5D-01, 5.0D-01, -1.6D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.178834 3 C s 225 -10.082334 8 C s
155 -8.273426 6 C s 159 6.866857 6 C s
130 -6.118445 5 C s 68 -5.958560 3 C s
221 -5.445436 8 C s 43 -4.786676 2 C s
250 -4.232848 9 O s 235 4.179441 8 C dxx
Vector 191 Occ=0.000000D+00 E= 1.504950D+00
MO Center= 5.3D-02, 4.2D-01, 2.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -21.125048 4 C s 68 20.510401 3 C s
126 18.451365 5 C s 39 -17.309548 2 C s
10 16.288832 1 C s 155 -16.368815 6 C s
14 5.003358 1 C s 156 -4.153387 6 C px
128 4.072159 5 C py 222 3.756561 8 C px
Vector 192 Occ=0.000000D+00 E= 1.519247D+00
MO Center= -4.7D-01, 5.9D-01, -1.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -11.344088 6 C s 10 11.267495 1 C s
39 -10.755996 2 C s 126 8.419823 5 C s
97 -8.164490 4 C s 72 7.649589 3 C s
68 7.566332 3 C s 14 -4.799941 1 C s
98 4.416153 4 C px 127 3.622287 5 C px
Vector 193 Occ=0.000000D+00 E= 1.528604D+00
MO Center= -8.9D-01, 9.7D-01, 1.2D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.114363 1 C s 97 -13.860216 4 C s
130 -11.914293 5 C s 72 -10.890583 3 C s
10 -9.529200 1 C s 16 -9.199783 1 C py
103 7.557459 4 C py 74 -7.511607 3 C py
132 -6.997548 5 C py 68 6.602458 3 C s
Vector 194 Occ=0.000000D+00 E= 1.580351D+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
----- ------------ --------------- ----- ------------ ---------------
68 12.461990 3 C s 39 -10.367445 2 C s
14 -8.045165 1 C s 10 7.326149 1 C s
126 6.070119 5 C s 221 -5.874705 8 C s
130 5.796346 5 C s 97 -5.466849 4 C s
99 -4.699504 4 C py 155 -3.841203 6 C s
Vector 195 Occ=0.000000D+00 E= 1.592541D+00
MO Center= 1.2D+00, 1.1D+00, 1.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 7.937028 8 C s 72 -5.895471 3 C s
130 5.548089 5 C s 283 -4.910221 10 O s
68 -4.664532 3 C s 225 4.129600 8 C s
69 3.796813 3 C px 235 -3.695514 8 C dxx
217 -3.534671 8 C s 39 3.069054 2 C s
Vector 196 Occ=0.000000D+00 E= 1.651722D+00
MO Center= 4.0D-01, 5.8D-01, -3.0D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.429982 3 C s 130 -9.769086 5 C s
225 -5.501073 8 C s 70 5.207934 3 C py
160 4.824990 6 C px 45 4.340503 2 C py
102 -3.371065 4 C px 97 3.248754 4 C s
159 3.223410 6 C s 99 3.056730 4 C py
Vector 197 Occ=0.000000D+00 E= 1.659370D+00
MO Center= 5.7D-01, 9.7D-01, -4.8D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.777118 2 C s 10 -6.423114 1 C s
68 -5.644692 3 C s 72 -4.156083 3 C s
69 3.687609 3 C px 155 3.360621 6 C s
41 -3.197414 2 C py 126 -3.063821 5 C s
97 2.958824 4 C s 86 2.486361 3 C dyz
Vector 198 Occ=0.000000D+00 E= 1.670817D+00
MO Center= 4.6D-01, 4.5D-01, -6.2D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.983899 3 C s 130 -10.590658 5 C s
221 -4.641388 8 C s 40 4.209453 2 C px
45 4.137664 2 C py 70 -4.084549 3 C py
98 -3.729863 4 C px 157 3.412281 6 C py
160 3.410640 6 C px 180 3.333381 7 Cl s
Vector 199 Occ=0.000000D+00 E= 1.696684D+00
MO Center= -3.3D-01, 1.9D-01, 1.8D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.498973 3 C s 14 -9.106258 1 C s
155 -6.921413 6 C s 68 6.433294 3 C s
103 -4.942843 4 C py 225 -4.681456 8 C s
99 -4.368798 4 C py 126 4.191964 5 C s
161 3.941677 6 C py 321 -3.873014 13 H s
Vector 200 Occ=0.000000D+00 E= 1.755100D+00
MO Center= 1.2D+00, 9.6D-01, 1.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.932254 2 C s 68 -6.192172 3 C s
10 -4.384449 1 C s 155 4.308109 6 C s
72 3.977688 3 C s 196 -3.501795 7 Cl s
97 3.209178 4 C s 126 -3.004701 5 C s
41 -2.976795 2 C py 83 2.918514 3 C dxy
Vector 201 Occ=0.000000D+00 E= 1.793148D+00
MO Center= -1.5D+00, -1.7D+00, 3.3D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -14.751915 7 Cl s 180 14.570894 7 Cl s
97 8.961900 4 C s 155 7.724564 6 C s
132 -7.381100 5 C py 126 -7.200930 5 C s
43 5.976249 2 C s 209 -4.932037 7 Cl dyy
206 -4.598133 7 Cl dxx 211 -4.560214 7 Cl dzz
Vector 202 Occ=0.000000D+00 E= 1.827394D+00
MO Center= -3.8D-01, -9.2D-02, 5.8D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.810142 3 C s 14 -3.725272 1 C s
68 -3.423475 3 C s 170 -3.411765 6 C dxy
141 2.680970 5 C dxy 97 2.647109 4 C s
112 2.622130 4 C dxy 127 -2.459266 5 C px
40 2.122650 2 C px 69 2.100297 3 C px
Vector 203 Occ=0.000000D+00 E= 1.867261D+00
MO Center= 2.3D+00, 1.6D-01, -2.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 2.949928 8 C dxx 180 2.672998 7 Cl s
250 -2.600285 9 O s 217 2.205033 8 C s
14 2.166961 1 C s 238 2.110765 8 C dyy
155 2.099280 6 C s 82 -2.072399 3 C dxx
127 2.054350 5 C px 97 -1.780907 4 C s
Vector 204 Occ=0.000000D+00 E= 1.911653D+00
MO Center= 8.4D-02, 5.0D-01, 4.9D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.518786 3 C py 10 5.024134 1 C s
155 -4.601732 6 C s 97 3.821784 4 C s
39 -3.794254 2 C s 12 -3.533407 1 C py
157 -3.421585 6 C py 83 3.363919 3 C dxy
99 2.715210 4 C py 170 2.496743 6 C dxy
Vector 205 Occ=0.000000D+00 E= 1.960306D+00
MO Center= -4.1D-01, 7.9D-01, 4.5D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.040496 2 C s 27 -3.826076 1 C dyy
320 -3.714432 13 H s 114 3.343107 4 C dyy
169 3.355128 6 C dxx 225 3.225005 8 C s
330 -3.169888 14 H s 10 -3.117012 1 C s
159 -3.101241 6 C s 11 -3.056339 1 C px
Vector 206 Occ=0.000000D+00 E= 1.976076D+00
MO Center= -5.3D-01, 5.2D-01, -9.8D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.413542 1 C s 196 5.218511 7 Cl s
25 4.972091 1 C dxy 54 4.702316 2 C dxy
14 4.275263 1 C s 180 -4.066427 7 Cl s
39 -3.842967 2 C s 72 -3.736984 3 C s
170 3.279216 6 C dxy 131 2.376799 5 C px
Vector 207 Occ=0.000000D+00 E= 1.987895D+00
MO Center= -7.9D-01, 9.3D-03, 5.1D-04, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.878693 1 C s 196 -6.357667 7 Cl s
97 -5.369045 4 C s 320 5.300097 13 H s
155 -5.240725 6 C s 180 5.262006 7 Cl s
126 5.110008 5 C s 169 -4.893471 6 C dxx
72 4.613415 3 C s 112 4.273817 4 C dxy
Vector 208 Occ=0.000000D+00 E= 2.021325D+00
MO Center= 3.7D-01, 1.5D-02, -3.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 4.373027 5 C dxy 112 4.065343 4 C dxy
72 3.310749 3 C s 111 -3.302648 4 C dxx
320 3.261545 13 H s 85 3.170934 3 C dyy
68 3.053848 3 C s 169 -2.946451 6 C dxx
330 2.883179 14 H s 25 -2.604008 1 C dxy
Vector 209 Occ=0.000000D+00 E= 2.034303D+00
MO Center= 1.8D+00, 7.7D-01, 4.9D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.776011 3 C s 97 -4.110786 4 C s
126 3.475333 5 C s 196 -3.453349 7 Cl s
180 3.376258 7 Cl s 155 -2.787623 6 C s
225 2.537504 8 C s 128 2.484508 5 C py
159 -2.456188 6 C s 43 2.229160 2 C s
Vector 210 Occ=0.000000D+00 E= 2.103385D+00
MO Center= -3.1D-01, 2.6D-01, 7.6D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.404859 5 C s 155 -7.615735 6 C s
10 7.454303 1 C s 97 -6.217053 4 C s
39 -5.863282 2 C s 141 -5.801681 5 C dxy
72 5.438593 3 C s 35 -5.180669 2 C s
156 -5.148816 6 C px 330 -4.898026 14 H s
Vector 211 Occ=0.000000D+00 E= 2.148582D+00
MO Center= 1.3D+00, 6.3D-01, 1.2D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.530838 3 C s 54 5.150220 2 C dxy
310 -4.518339 12 H s 82 -4.462162 3 C dxx
39 -4.315506 2 C s 112 -4.174368 4 C dxy
221 -3.514322 8 C s 25 3.422819 1 C dxy
320 -3.345740 13 H s 56 3.206177 2 C dyy
Vector 212 Occ=0.000000D+00 E= 2.205294D+00
MO Center= 7.0D-01, 4.6D-01, -6.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.790559 3 C s 112 6.175103 4 C dxy
85 -5.517902 3 C dyy 6 -4.879971 1 C s
53 4.260952 2 C dxx 151 4.187764 6 C s
225 -4.113879 8 C s 39 3.935035 2 C s
320 3.898441 13 H s 172 3.858031 6 C dyy
Vector 213 Occ=0.000000D+00 E= 2.256539D+00
MO Center= -1.1D-01, 7.5D-01, 3.4D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 11.217624 1 C dxy 300 10.948507 11 H s
10 9.272306 1 C s 54 8.284712 2 C dxy
310 -8.096018 12 H s 27 -7.582836 1 C dyy
169 7.283198 6 C dxx 330 -7.140469 14 H s
39 -6.942377 2 C s 6 -6.308702 1 C s
Vector 214 Occ=0.000000D+00 E= 2.261420D+00
MO Center= -2.0D+00, -2.3D+00, 3.2D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -2.120516 7 Cl pz 189 1.934493 7 Cl pz
195 1.243107 7 Cl pz 183 -0.754496 7 Cl pz
72 0.716026 3 C s 300 0.670383 11 H s
25 0.665395 1 C dxy 10 0.661272 1 C s
199 -0.551052 7 Cl pz 310 -0.515480 12 H s
Vector 215 Occ=0.000000D+00 E= 2.290023D+00
MO Center= 2.3D+00, 1.6D+00, 3.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 7.310934 15 H s 279 -4.565505 10 O s
68 -4.340829 3 C s 69 -3.783296 3 C px
222 -3.776246 8 C px 281 -3.694073 10 O py
280 3.238336 10 O px 14 -2.652814 1 C s
64 2.261263 3 C s 73 -2.249991 3 C px
Vector 216 Occ=0.000000D+00 E= 2.347185D+00
MO Center= -1.7D+00, -2.1D+00, 7.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 2.946120 10 O s 202 1.627982 7 Cl dxz
72 1.545597 3 C s 25 -1.194716 1 C dxy
280 -1.155497 10 O px 310 1.149188 12 H s
208 -1.073166 7 Cl dxz 54 -1.066155 2 C dxy
300 -1.045386 11 H s 82 1.023524 3 C dxx
Vector 217 Occ=0.000000D+00 E= 2.363866D+00
MO Center= 8.1D-01, 1.4D-01, 6.6D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 9.931348 10 O s 25 -4.303429 1 C dxy
300 -4.007221 11 H s 310 3.902860 12 H s
280 -3.743966 10 O px 54 -3.615485 2 C dxy
217 -3.375408 8 C s 56 -3.138851 2 C dyy
82 3.128163 3 C dxx 223 -3.127303 8 C py
Vector 218 Occ=0.000000D+00 E= 2.393220D+00
MO Center= -4.6D-02, -7.6D-01, 5.2D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 7.320326 10 O s 39 4.621366 2 C s
10 -4.291179 1 C s 310 4.268289 12 H s
56 -4.202660 2 C dyy 236 -3.398084 8 C dxy
35 -3.082202 2 C s 25 -2.898924 1 C dxy
54 -2.878560 2 C dxy 82 2.842743 3 C dxx
Vector 219 Occ=0.000000D+00 E= 2.414577D+00
MO Center= -1.6D+00, -1.9D+00, 1.2D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -5.421413 5 C s 72 5.032301 3 C s
126 -4.639911 5 C s 39 3.130549 2 C s
98 -2.441628 4 C px 236 -2.105491 8 C dxy
169 -1.913694 6 C dxx 102 -1.876005 4 C px
70 -1.843591 3 C py 300 -1.836092 11 H s
Vector 220 Occ=0.000000D+00 E= 2.451739D+00
MO Center= 2.2D-01, -1.8D-01, 1.1D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
236 5.633147 8 C dxy 83 5.536787 3 C dxy
10 5.299449 1 C s 300 5.008737 11 H s
25 4.901625 1 C dxy 310 -4.551726 12 H s
56 4.527161 2 C dyy 39 -4.504629 2 C s
35 3.674767 2 C s 27 -3.618650 1 C dyy
Vector 221 Occ=0.000000D+00 E= 2.479923D+00
MO Center= -2.0D+00, -2.3D+00, 2.1D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 1.720315 7 Cl dyz 210 -1.516363 7 Cl dyz
202 0.832863 7 Cl dxz 208 -0.734630 7 Cl dxz
144 -0.610731 5 C dyz 72 -0.560594 3 C s
225 0.516532 8 C s 129 0.479542 5 C pz
159 -0.400911 6 C s 236 0.384052 8 C dxy
Vector 222 Occ=0.000000D+00 E= 2.568848D+00
MO Center= 2.5D+00, 3.5D-02, -3.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 10.919610 9 O s 72 -4.552875 3 C s
217 -4.399367 8 C s 223 4.410342 8 C py
39 3.698414 2 C s 252 3.602756 9 O py
251 -3.562931 9 O px 225 3.493225 8 C s
238 -3.460360 8 C dyy 283 -3.124584 10 O s
Vector 223 Occ=0.000000D+00 E= 2.573351D+00
MO Center= 2.3D+00, 7.3D-01, 3.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.220044 3 C s 130 -4.458617 5 C s
250 4.176601 9 O s 14 -4.116941 1 C s
44 -3.828575 2 C px 221 -3.679895 8 C s
102 -2.461877 4 C px 252 2.402198 9 O py
235 -2.381855 8 C dxx 279 2.276325 10 O s
Vector 224 Occ=0.000000D+00 E= 2.610340D+00
MO Center= -8.3D-01, 9.1D-02, -1.6D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.193274 4 C s 126 -3.071049 5 C s
68 -2.127559 3 C s 72 -2.035355 3 C s
250 1.885374 9 O s 10 -1.611805 1 C s
39 1.611672 2 C s 180 1.459176 7 Cl s
196 1.258964 7 Cl s 169 -1.098271 6 C dxx
Vector 225 Occ=0.000000D+00 E= 2.622229D+00
MO Center= -1.5D+00, -1.7D+00, 1.2D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -7.349732 6 C s 126 7.252904 5 C s
10 5.698547 1 C s 180 -4.210646 7 Cl s
39 -4.166026 2 C s 68 3.914428 3 C s
97 -3.806407 4 C s 169 3.694338 6 C dxx
330 -3.408286 14 H s 320 -2.735663 13 H s
Vector 226 Occ=0.000000D+00 E= 2.641626D+00
MO Center= -1.6D+00, -1.8D+00, 9.0D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.895909 4 C s 155 -5.779783 6 C s
127 -5.540473 5 C px 39 -3.316751 2 C s
70 3.216611 3 C py 10 3.085576 1 C s
98 -2.557859 4 C px 126 -2.540905 5 C s
112 2.403425 4 C dxy 223 -2.047717 8 C py
Vector 227 Occ=0.000000D+00 E= 2.719634D+00
MO Center= 2.0D+00, 1.4D+00, 2.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.580560 4 C s 279 -2.477098 10 O s
14 -2.287789 1 C s 225 2.253369 8 C s
159 -2.138743 6 C s 44 -2.067595 2 C px
126 -1.794305 5 C s 68 -1.777971 3 C s
235 1.764945 8 C dxx 222 -1.591488 8 C px
Vector 228 Occ=0.000000D+00 E= 2.770113D+00
MO Center= -1.3D+00, 5.4D-01, 1.6D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.240309 1 C pz 125 -1.168740 5 C pz
5 -0.918297 1 C pz 121 0.848329 5 C pz
221 0.844666 8 C s 72 -0.823259 3 C s
173 -0.740701 6 C dyz 133 -0.576962 5 C pz
39 -0.518873 2 C s 129 0.496702 5 C pz
Vector 229 Occ=0.000000D+00 E= 2.788451D+00
MO Center= -1.2D+00, 4.8D-01, 1.4D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.103897 1 C s 154 -1.363163 6 C pz
72 -1.260716 3 C s 150 0.991504 6 C pz
69 0.856381 3 C px 44 0.838692 2 C px
279 0.820609 10 O s 300 0.823476 11 H s
283 -0.772294 10 O s 38 0.757029 2 C pz
Vector 230 Occ=0.000000D+00 E= 2.810631D+00
MO Center= -6.9D-01, 5.2D-01, 6.0D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.634086 11 H s 14 3.267050 1 C s
69 2.948807 3 C px 27 -2.477222 1 C dyy
25 2.427125 1 C dxy 130 -2.312972 5 C s
159 2.135866 6 C s 6 -2.083853 1 C s
225 -1.987401 8 C s 141 -1.952415 5 C dxy
Vector 231 Occ=0.000000D+00 E= 2.840025D+00
MO Center= -1.1D-01, 6.7D-01, 1.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 2.471268 11 H s 320 -2.150753 13 H s
159 2.129191 6 C s 69 2.045778 3 C px
97 2.001038 4 C s 112 -1.995659 4 C dxy
221 -1.895620 8 C s 83 -1.686123 3 C dxy
114 1.661313 4 C dyy 16 1.645383 1 C py
Vector 232 Occ=0.000000D+00 E= 2.864577D+00
MO Center= 2.6D-01, 5.7D-01, -2.3D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.167248 3 C s 14 -2.712746 1 C s
97 1.519703 4 C s 221 -1.444295 8 C s
283 1.308085 10 O s 127 -1.170433 5 C px
96 1.003739 4 C pz 320 -0.980247 13 H s
38 -0.971138 2 C pz 300 0.964933 11 H s
Vector 233 Occ=0.000000D+00 E= 2.889497D+00
MO Center= -1.3D-01, 1.6D-01, -2.1D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 2.350517 5 C dxy 310 2.309179 12 H s
180 -2.216243 7 Cl s 191 -1.889606 7 Cl py
169 -1.825520 6 C dxx 143 1.780684 5 C dyy
41 -1.641325 2 C py 330 1.602246 14 H s
128 -1.302802 5 C py 127 -1.206373 5 C px
Vector 234 Occ=0.000000D+00 E= 2.903006D+00
MO Center= 1.9D-01, 1.7D-01, -1.6D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.728605 5 C s 14 -2.959859 1 C s
141 -2.320980 5 C dxy 132 1.857059 5 C py
180 1.835270 7 Cl s 310 -1.731313 12 H s
191 1.700547 7 Cl py 169 1.641880 6 C dxx
161 1.598059 6 C py 330 -1.537041 14 H s
Vector 235 Occ=0.000000D+00 E= 2.992625D+00
MO Center= -9.8D-01, 7.2D-01, 2.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 5.387807 14 H s 155 5.083628 6 C s
156 4.652703 6 C px 68 3.874772 3 C s
39 -3.724974 2 C s 41 3.622244 2 C py
69 -3.554510 3 C px 169 -2.958465 6 C dxx
310 -2.966072 12 H s 151 -2.710812 6 C s
Vector 236 Occ=0.000000D+00 E= 3.005407D+00
MO Center= -3.3D-01, -1.7D-01, -2.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.785675 4 C s 320 4.406021 13 H s
99 4.326035 4 C py 10 3.804566 1 C s
39 -3.528777 2 C s 126 -3.447249 5 C s
98 -3.171998 4 C px 93 -2.965843 4 C s
310 -2.863408 12 H s 128 -2.823472 5 C py
Vector 237 Occ=0.000000D+00 E= 3.028673D+00
MO Center= -3.6D-01, 4.1D-01, -3.1D-04, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 3.817501 8 C s 130 3.609230 5 C s
72 -3.431077 3 C s 10 -3.334738 1 C s
159 -3.307801 6 C s 73 -2.769981 3 C px
97 -2.636800 4 C s 102 2.390142 4 C px
320 -2.355631 13 H s 14 -2.288224 1 C s
Vector 238 Occ=0.000000D+00 E= 3.048080D+00
MO Center= -4.2D-01, 5.1D-01, 9.9D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.685588 5 C s 283 -1.613800 10 O s
225 1.597495 8 C s 10 1.452711 1 C s
72 -1.334090 3 C s 221 1.181643 8 C s
155 -1.141687 6 C s 320 1.082139 13 H s
68 -1.010417 3 C s 236 0.920135 8 C dxy
Vector 239 Occ=0.000000D+00 E= 3.086298D+00
MO Center= -3.3D-01, 6.1D-01, 4.0D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.713512 6 C s 126 -1.449438 5 C s
68 1.169633 3 C s 156 1.138480 6 C px
330 1.108053 14 H s 10 -1.059297 1 C s
128 -1.012721 5 C py 320 1.009627 13 H s
112 0.911378 4 C dxy 11 -0.876461 1 C px
Vector 240 Occ=0.000000D+00 E= 3.124140D+00
MO Center= -6.5D-01, 5.6D-01, 3.4D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 -0.929437 3 C pz 125 -0.916909 5 C pz
38 0.857785 2 C pz 154 0.837089 6 C pz
28 0.800325 1 C dyz 9 -0.768268 1 C pz
96 0.703485 4 C pz 84 0.674213 3 C dxz
57 -0.648073 2 C dyz 171 0.646976 6 C dxz
Vector 241 Occ=0.000000D+00 E= 3.146549D+00
MO Center= 8.9D-01, 6.8D-01, 7.2D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 5.984201 10 O s 126 4.357238 5 C s
39 -4.267508 2 C s 225 3.342310 8 C s
283 -3.147172 10 O s 97 -3.068182 4 C s
68 2.483766 3 C s 10 2.387855 1 C s
159 -2.310136 6 C s 320 -2.279507 13 H s
Vector 242 Occ=0.000000D+00 E= 3.170179D+00
MO Center= 1.7D+00, 6.0D-02, -3.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 8.193954 9 O s 97 -5.859021 4 C s
225 3.048122 8 C s 126 2.966200 5 C s
68 2.921477 3 C s 69 -2.822142 3 C px
279 -2.663083 10 O s 254 -2.619900 9 O s
159 -2.556781 6 C s 267 -2.322545 9 O dyy
Vector 243 Occ=0.000000D+00 E= 3.197317D+00
MO Center= -3.4D-01, 2.9D-01, -1.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.120647 5 C s 97 -3.912513 4 C s
69 -3.054659 3 C px 250 -2.861854 9 O s
99 -2.755451 4 C py 10 2.712783 1 C s
300 -2.601328 11 H s 221 2.436567 8 C s
68 2.236154 3 C s 56 -2.024179 2 C dyy
Vector 244 Occ=0.000000D+00 E= 3.211087D+00
MO Center= 6.5D-01, 6.1D-01, 4.3D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -4.083887 4 C s 72 3.828268 3 C s
10 3.371737 1 C s 279 -3.222481 10 O s
225 -3.100037 8 C s 39 -2.566446 2 C s
283 2.443367 10 O s 159 2.197711 6 C s
127 2.135512 5 C px 221 -2.086890 8 C s
Vector 245 Occ=0.000000D+00 E= 3.222318D+00
MO Center= -5.5D-02, 2.6D-01, -3.1D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.295666 6 C s 130 -4.541361 5 C s
39 4.215674 2 C s 10 -3.400577 1 C s
97 3.351798 4 C s 68 -3.330825 3 C s
72 3.000246 3 C s 132 -2.416943 5 C py
250 -2.399138 9 O s 69 2.162027 3 C px
Vector 246 Occ=0.000000D+00 E= 3.259338D+00
MO Center= -4.0D-03, 5.7D-01, -5.9D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.905776 5 C s 72 -2.500570 3 C s
225 2.487422 8 C s 97 -2.195786 4 C s
10 1.977747 1 C s 159 -1.738195 6 C s
14 -1.688288 1 C s 126 -1.420955 5 C s
279 1.366056 10 O s 157 -1.146684 6 C py
Vector 247 Occ=0.000000D+00 E= 3.287282D+00
MO Center= -1.2D-01, 8.4D-01, 3.6D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.320492 3 C s 10 2.598904 1 C s
97 -2.570377 4 C s 130 1.927597 5 C s
279 1.908154 10 O s 126 -1.730516 5 C s
155 -1.361805 6 C s 310 -1.269855 12 H s
99 -1.258237 4 C py 69 -1.189725 3 C px
Vector 248 Occ=0.000000D+00 E= 3.296431D+00
MO Center= -1.9D-01, 2.7D-01, -2.9D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.383279 1 C s 126 -1.948215 5 C s
279 1.779308 10 O s 130 1.576132 5 C s
97 -1.399230 4 C s 157 -1.365777 6 C py
72 -1.300147 3 C s 250 -1.305969 9 O s
68 1.158070 3 C s 310 -1.142162 12 H s
Vector 249 Occ=0.000000D+00 E= 3.316527D+00
MO Center= -2.3D-01, 4.6D-01, -3.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.319342 1 C s 97 -3.032406 4 C s
68 2.945454 3 C s 72 1.899939 3 C s
221 -1.825336 8 C s 250 -1.813532 9 O s
16 1.569366 1 C py 43 -1.531526 2 C s
155 -1.488278 6 C s 225 -1.481125 8 C s
Vector 250 Occ=0.000000D+00 E= 3.336255D+00
MO Center= -7.1D-01, 5.5D-01, 2.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -3.399104 4 C s 39 3.176341 2 C s
10 2.853654 1 C s 70 -2.555554 3 C py
14 -2.102394 1 C s 16 1.921912 1 C py
68 -1.581792 3 C s 170 1.534927 6 C dxy
279 -1.530743 10 O s 127 1.449437 5 C px
Vector 251 Occ=0.000000D+00 E= 3.341807D+00
MO Center= -7.2D-01, 7.5D-01, 6.4D-04, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -6.085455 3 C s 10 5.815110 1 C s
97 -5.717334 4 C s 130 5.738205 5 C s
155 -4.328923 6 C s 156 -2.924644 6 C px
68 2.859560 3 C s 15 2.505610 1 C px
70 -2.290577 3 C py 128 2.251039 5 C py
Vector 252 Occ=0.000000D+00 E= 3.351032D+00
MO Center= -4.0D-01, 5.3D-01, -1.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.348129 1 C s 39 -6.104773 2 C s
72 4.626755 3 C s 68 -4.521094 3 C s
126 4.403970 5 C s 97 -3.937745 4 C s
330 -3.135707 14 H s 11 2.874202 1 C px
40 2.359438 2 C px 6 -2.272517 1 C s
Vector 253 Occ=0.000000D+00 E= 3.367382D+00
MO Center= 2.0D-01, 5.8D-01, -1.8D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.437604 2 C s 68 -7.370268 3 C s
155 6.315361 6 C s 10 -5.856184 1 C s
72 -5.432105 3 C s 126 -4.334055 5 C s
97 3.495073 4 C s 41 -3.274171 2 C py
12 2.846596 1 C py 99 2.751179 4 C py
Vector 254 Occ=0.000000D+00 E= 3.397788D+00
MO Center= -5.6D-01, 7.3D-01, -1.2D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.047698 3 C s 39 -2.634401 2 C s
130 -2.489497 5 C s 41 2.474937 2 C py
69 -2.454238 3 C px 160 2.428974 6 C px
68 2.181358 3 C s 330 2.031518 14 H s
156 1.938514 6 C px 14 -1.758422 1 C s
Vector 255 Occ=0.000000D+00 E= 3.407018D+00
MO Center= -1.5D-01, 3.0D-01, -5.6D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -8.695635 2 C s 155 -8.390848 6 C s
10 8.344646 1 C s 68 6.786937 3 C s
12 -4.475898 1 C py 156 -4.395685 6 C px
126 4.161232 5 C s 221 -4.004778 8 C s
70 3.846853 3 C py 11 2.967282 1 C px
Vector 256 Occ=0.000000D+00 E= 3.431153D+00
MO Center= 3.5D-01, 3.3D-01, 1.7D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.811848 5 C s 279 -6.270888 10 O s
155 -5.921812 6 C s 97 -5.786000 4 C s
68 4.304731 3 C s 250 3.954630 9 O s
10 3.885237 1 C s 99 -3.527958 4 C py
128 3.499662 5 C py 221 -3.195795 8 C s
Vector 257 Occ=0.000000D+00 E= 3.437304D+00
MO Center= 5.4D-01, 6.5D-01, -2.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.277207 2 C s 97 -3.034041 4 C s
126 2.436576 5 C s 70 -1.998452 3 C py
10 -1.930177 1 C s 72 1.533949 3 C s
279 -1.496728 10 O s 237 1.253255 8 C dxz
130 -1.168421 5 C s 41 -1.128676 2 C py
Vector 258 Occ=0.000000D+00 E= 3.451586D+00
MO Center= -2.2D-03, 6.1D-01, -4.2D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.471971 1 C s 279 2.164018 10 O s
25 -1.973918 1 C dxy 69 1.752667 3 C px
221 -1.663280 8 C s 54 -1.549458 2 C dxy
130 -1.542116 5 C s 10 -1.533147 1 C s
99 1.513037 4 C py 310 1.389955 12 H s
Vector 259 Occ=0.000000D+00 E= 3.474658D+00
MO Center= -2.4D-01, 1.0D+00, 4.0D-04, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.679429 3 C s 97 -4.677750 4 C s
14 4.556244 1 C s 126 4.413405 5 C s
155 -4.081684 6 C s 72 -3.680331 3 C s
12 -3.536907 1 C py 10 3.292643 1 C s
156 -3.157268 6 C px 70 -2.880435 3 C py
Vector 260 Occ=0.000000D+00 E= 3.502656D+00
MO Center= -4.1D-01, 4.8D-01, 6.3D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.274980 3 C s 155 -6.404149 6 C s
130 -6.215360 5 C s 10 6.057135 1 C s
68 4.576923 3 C s 126 4.297975 5 C s
41 3.532539 2 C py 225 -3.518874 8 C s
97 -3.178655 4 C s 12 -3.025074 1 C py
Vector 261 Occ=0.000000D+00 E= 3.533586D+00
MO Center= 8.7D-02, 3.8D-01, -3.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.594858 5 C s 221 -6.357438 8 C s
155 -5.970619 6 C s 68 4.457319 3 C s
97 -3.342771 4 C s 128 3.325882 5 C py
156 -2.497082 6 C px 98 2.407132 4 C px
10 2.337078 1 C s 310 -2.182563 12 H s
Vector 262 Occ=0.000000D+00 E= 3.544326D+00
MO Center= -8.0D-01, 8.6D-01, 2.4D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.958317 3 C s 10 1.771023 1 C s
221 1.748755 8 C s 279 -1.738100 10 O s
130 -1.613973 5 C s 225 -1.404485 8 C s
39 -1.305871 2 C s 54 -1.190593 2 C dxy
69 -1.167607 3 C px 40 1.151914 2 C px
Vector 263 Occ=0.000000D+00 E= 3.556470D+00
MO Center= -6.6D-01, 4.4D-01, 1.7D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.648394 2 C s 69 2.385917 3 C px
97 2.167917 4 C s 10 -1.987575 1 C s
250 -1.634796 9 O s 221 -1.594290 8 C s
68 -1.328314 3 C s 279 1.311080 10 O s
222 1.254814 8 C px 223 -1.260547 8 C py
Vector 264 Occ=0.000000D+00 E= 3.564877D+00
MO Center= -4.4D-02, 6.3D-01, 1.5D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.541656 3 C s 97 -3.141434 4 C s
10 2.686757 1 C s 68 2.511939 3 C s
130 -2.319178 5 C s 69 -2.281929 3 C px
279 -2.076143 10 O s 250 1.918178 9 O s
39 -1.822627 2 C s 40 1.695695 2 C px
Vector 265 Occ=0.000000D+00 E= 3.579400D+00
MO Center= -4.2D-01, 3.8D-01, 7.1D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.860496 4 C s 68 -4.053569 3 C s
39 2.597256 2 C s 69 2.485093 3 C px
99 2.495826 4 C py 330 2.325404 14 H s
320 1.801100 13 H s 159 1.742676 6 C s
250 -1.685855 9 O s 73 1.671431 3 C px
Vector 266 Occ=0.000000D+00 E= 3.605282D+00
MO Center= -2.7D-01, 2.0D-01, 1.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.836547 2 C s 68 -4.282409 3 C s
69 4.122303 3 C px 10 -3.655737 1 C s
97 3.621494 4 C s 126 -3.113778 5 C s
221 -2.589786 8 C s 41 -2.233546 2 C py
99 2.087264 4 C py 330 2.090783 14 H s
Vector 267 Occ=0.000000D+00 E= 3.610270D+00
MO Center= 1.8D-01, 8.4D-01, -1.8D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.973970 2 C s 126 -8.474162 5 C s
68 -8.313109 3 C s 10 -7.993573 1 C s
97 7.049504 4 C s 155 6.840382 6 C s
69 6.797249 3 C px 41 -4.561512 2 C py
300 -4.431298 11 H s 221 -4.199636 8 C s
Vector 268 Occ=0.000000D+00 E= 3.653445D+00
MO Center= 1.0D+00, 6.4D-01, -2.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.468008 3 C s 225 -4.598825 8 C s
10 -4.248945 1 C s 69 4.203106 3 C px
155 4.039183 6 C s 39 3.797673 2 C s
159 3.736701 6 C s 130 -3.377712 5 C s
222 3.249663 8 C px 126 -2.969498 5 C s
Vector 269 Occ=0.000000D+00 E= 3.683444D+00
MO Center= -4.6D-01, 5.5D-01, 4.5D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.008718 6 C s 221 -3.207184 8 C s
126 -3.126652 5 C s 225 2.680535 8 C s
69 2.238563 3 C px 10 -2.100483 1 C s
14 -2.062859 1 C s 53 -2.053048 2 C dxx
127 2.006962 5 C px 159 -1.988322 6 C s
Vector 270 Occ=0.000000D+00 E= 3.695895D+00
MO Center= -1.4D-01, 4.0D-01, -2.9D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.139234 6 C s 10 3.803423 1 C s
39 -3.756813 2 C s 69 -3.087093 3 C px
126 2.935526 5 C s 320 -2.081051 13 H s
84 2.055637 3 C dxz 93 1.982606 4 C s
111 1.772438 4 C dxx 221 1.709876 8 C s
Vector 271 Occ=0.000000D+00 E= 3.729024D+00
MO Center= -1.4D-01, 7.5D-01, 3.7D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 3.087154 8 C s 159 -2.403418 6 C s
69 2.298605 3 C px 43 1.784168 2 C s
130 -1.770718 5 C s 15 -1.691637 1 C px
68 -1.460831 3 C s 99 1.428900 4 C py
11 1.368051 1 C px 114 1.318451 4 C dyy
Vector 272 Occ=0.000000D+00 E= 3.736010D+00
MO Center= -8.0D-01, 7.1D-01, 2.7D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -7.823998 3 C s 39 7.517384 2 C s
155 7.432402 6 C s 97 6.809009 4 C s
126 -6.607072 5 C s 10 -5.798669 1 C s
14 -5.080233 1 C s 41 -4.685572 2 C py
69 3.888321 3 C px 130 3.617549 5 C s
Vector 273 Occ=0.000000D+00 E= 3.759920D+00
MO Center= 3.2D-01, 5.7D-01, -4.8D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 4.109207 3 C py 279 3.650784 10 O s
250 -3.449224 9 O s 97 3.407957 4 C s
310 3.145767 12 H s 300 -2.954564 11 H s
56 -2.704805 2 C dyy 39 -2.656170 2 C s
35 -2.443123 2 C s 14 2.244313 1 C s
Vector 274 Occ=0.000000D+00 E= 3.782822D+00
MO Center= 6.8D-01, 4.8D-01, -2.7D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.648398 1 C s 72 -3.681600 3 C s
68 2.869596 3 C s 44 2.851023 2 C px
221 -2.557430 8 C s 225 -2.478298 8 C s
56 -2.359995 2 C dyy 159 2.113735 6 C s
35 -1.808570 2 C s 83 -1.808168 3 C dxy
Vector 275 Occ=0.000000D+00 E= 3.810943D+00
MO Center= 1.9D+00, 2.0D+00, 5.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 3.482913 3 C px 155 3.480671 6 C s
39 3.339930 2 C s 126 -2.960537 5 C s
97 2.862295 4 C s 10 -2.819797 1 C s
41 -2.616214 2 C py 68 -2.250331 3 C s
221 -1.792101 8 C s 98 -1.535211 4 C px
Vector 276 Occ=0.000000D+00 E= 3.882086D+00
MO Center= 2.8D-01, 6.0D-01, 6.4D-04, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 13.750062 4 C s 126 -13.174710 5 C s
155 10.516360 6 C s 68 -10.025587 3 C s
10 -9.100752 1 C s 25 7.559116 1 C dxy
39 7.334594 2 C s 54 5.475489 2 C dxy
156 5.042162 6 C px 300 4.663733 11 H s
Vector 277 Occ=0.000000D+00 E= 3.932270D+00
MO Center= -1.4D+00, 1.4D+00, 1.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.020394 3 C s 126 6.871868 5 C s
97 -6.196217 4 C s 39 -5.754198 2 C s
155 -5.082436 6 C s 10 4.244472 1 C s
25 -3.876038 1 C dxy 54 -3.044661 2 C dxy
69 -2.278022 3 C px 156 -2.200323 6 C px
Vector 278 Occ=0.000000D+00 E= 3.942707D+00
MO Center= 2.8D-01, 7.4D-01, -2.6D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.517897 2 C s 68 -9.420603 3 C s
126 -7.749826 5 C s 155 6.042371 6 C s
97 5.197409 4 C s 10 -5.141744 1 C s
25 4.551724 1 C dxy 41 -3.927054 2 C py
112 -3.621959 4 C dxy 70 -3.381370 3 C py
Vector 279 Occ=0.000000D+00 E= 3.952971D+00
MO Center= -4.7D-01, 6.5D-01, 2.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -7.868371 5 C s 97 7.669020 4 C s
68 -6.542942 3 C s 155 5.096686 6 C s
10 -4.930518 1 C s 39 4.873942 2 C s
54 4.544821 2 C dxy 83 -4.048330 3 C dxy
25 3.822620 1 C dxy 99 3.373118 4 C py
Vector 280 Occ=0.000000D+00 E= 3.980595D+00
MO Center= -1.2D+00, 4.2D-01, 1.9D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.998529 3 C s 39 -1.728057 2 C s
126 1.698252 5 C s 83 1.400087 3 C dxy
221 -1.403023 8 C s 97 -1.392348 4 C s
10 1.249918 1 C s 14 1.111681 1 C s
25 -0.921789 1 C dxy 155 -0.918664 6 C s
Vector 281 Occ=0.000000D+00 E= 3.987178D+00
MO Center= 4.0D-01, 5.2D-02, -4.5D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.392372 2 C s 10 -1.655328 1 C s
130 -1.564403 5 C s 126 -1.473603 5 C s
68 -1.398813 3 C s 72 1.220112 3 C s
83 -1.211430 3 C dxy 97 1.064978 4 C s
325 -0.872590 13 H pz 40 -0.841818 2 C px
Vector 282 Occ=0.000000D+00 E= 3.998594D+00
MO Center= -8.0D-01, 1.6D+00, -3.5D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -1.088816 8 C s 83 1.012880 3 C dxy
56 0.814529 2 C dyy 155 0.729135 6 C s
315 -0.714267 12 H pz 318 0.687904 12 H pz
305 0.683156 11 H pz 308 -0.668629 11 H pz
57 -0.632407 2 C dyz 196 -0.617152 7 Cl s
Vector 283 Occ=0.000000D+00 E= 4.039581D+00
MO Center= -2.1D-01, 6.7D-01, 8.2D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.307224 3 C s 39 -3.804270 2 C s
155 3.539675 6 C s 97 -3.260958 4 C s
54 3.173621 2 C dxy 72 -3.171814 3 C s
225 2.718866 8 C s 151 -2.398596 6 C s
112 -2.342212 4 C dxy 141 -2.209191 5 C dxy
Vector 284 Occ=0.000000D+00 E= 4.073786D+00
MO Center= 3.5D-02, 8.9D-01, 1.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.982289 4 C s 320 3.590805 13 H s
112 3.514110 4 C dxy 82 3.316446 3 C dxx
14 -3.277650 1 C s 68 -3.283518 3 C s
114 -3.144979 4 C dyy 93 -3.077431 4 C s
83 2.831549 3 C dxy 72 2.468685 3 C s
Vector 285 Occ=0.000000D+00 E= 4.083872D+00
MO Center= -6.1D-01, 1.1D+00, 5.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -11.057906 6 C s 10 10.994622 1 C s
97 -11.037156 4 C s 126 10.188098 5 C s
68 8.283597 3 C s 39 -4.864661 2 C s
300 4.772632 11 H s 6 -4.540486 1 C s
156 -3.852067 6 C px 27 -3.724792 1 C dyy
Vector 286 Occ=0.000000D+00 E= 4.098492D+00
MO Center= -6.9D-02, 3.8D-01, 2.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.291692 3 C s 155 -6.721678 6 C s
39 -6.620222 2 C s 10 5.719898 1 C s
169 5.743370 6 C dxx 330 -5.291742 14 H s
151 4.062098 6 C s 300 3.491798 11 H s
56 3.384549 2 C dyy 27 -3.308750 1 C dyy
Vector 287 Occ=0.000000D+00 E= 4.116749D+00
MO Center= -3.7D-01, 9.4D-01, 1.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.127309 2 C s 10 -7.082457 1 C s
310 4.786697 12 H s 35 -3.956097 2 C s
56 -3.742314 2 C dyy 330 -3.104459 14 H s
155 3.064460 6 C s 41 -2.859445 2 C py
72 -2.842379 3 C s 169 2.455800 6 C dxx
Vector 288 Occ=0.000000D+00 E= 4.152104D+00
MO Center= -5.9D-01, 7.4D-01, 7.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.766890 5 C s 93 4.280826 4 C s
320 -4.156545 13 H s 82 -3.869576 3 C dxx
114 3.799897 4 C dyy 155 -3.714645 6 C s
111 3.622581 4 C dxx 35 3.520790 2 C s
122 -3.395480 5 C s 56 3.374880 2 C dyy
Vector 289 Occ=0.000000D+00 E= 4.175892D+00
MO Center= 5.5D-01, 6.7D-01, 1.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.375768 1 C s 39 -5.280620 2 C s
72 4.610537 3 C s 126 3.955941 5 C s
70 3.754428 3 C py 82 3.574309 3 C dxx
98 3.576115 4 C px 155 -3.119499 6 C s
112 2.382551 4 C dxy 99 2.258395 4 C py
Vector 290 Occ=0.000000D+00 E= 4.194737D+00
MO Center= 2.9D-01, 9.9D-01, 1.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.841836 3 C s 169 -3.627948 6 C dxx
330 3.557977 14 H s 155 -2.699505 6 C s
14 -2.627008 1 C s 39 2.598927 2 C s
141 2.368374 5 C dxy 143 1.980133 5 C dyy
99 -1.872629 4 C py 300 -1.866230 11 H s
Vector 291 Occ=0.000000D+00 E= 4.222484D+00
MO Center= 1.2D+00, 1.5D+00, 3.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.523220 3 C s 130 -4.830216 5 C s
6 -2.742893 1 C s 68 -2.589304 3 C s
310 -2.547828 12 H s 93 2.527885 4 C s
320 -2.540080 13 H s 126 2.510614 5 C s
114 2.496723 4 C dyy 112 -2.373484 4 C dxy
Vector 292 Occ=0.000000D+00 E= 4.280785D+00
MO Center= -2.0D+00, 7.1D-01, 6.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 5.631849 6 C py 12 4.025292 1 C py
126 3.823822 5 C s 11 3.759801 1 C px
127 -3.492197 5 C px 40 3.334783 2 C px
128 3.268331 5 C py 10 -2.936519 1 C s
70 -2.858648 3 C py 99 -2.797999 4 C py
Vector 293 Occ=0.000000D+00 E= 4.318972D+00
MO Center= -2.3D-01, 1.3D+00, 3.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.040437 1 C s 39 -5.119780 2 C s
25 -4.773338 1 C dxy 130 4.205432 5 C s
40 3.566607 2 C px 54 -3.506159 2 C dxy
11 3.344844 1 C px 225 3.195069 8 C s
72 -2.996567 3 C s 172 2.908490 6 C dyy
Vector 294 Occ=0.000000D+00 E= 4.361472D+00
MO Center= -1.2D-01, 1.3D+00, 6.9D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.333464 2 C s 310 -5.221720 12 H s
25 5.116972 1 C dxy 300 4.819036 11 H s
54 4.745114 2 C dxy 68 -4.307115 3 C s
130 -4.192725 5 C s 14 4.069617 1 C s
56 3.866735 2 C dyy 70 -3.560073 3 C py
Vector 295 Occ=0.000000D+00 E= 4.397185D+00
MO Center= -1.2D-01, -2.4D-02, -2.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 7.192145 3 C py 40 -5.732856 2 C px
98 5.337704 4 C px 127 5.327679 5 C px
157 -4.724939 6 C py 99 4.147430 4 C py
11 -3.894366 1 C px 126 2.818932 5 C s
68 -2.799069 3 C s 72 -2.797095 3 C s
Vector 296 Occ=0.000000D+00 E= 4.478865D+00
MO Center= -2.1D-01, 1.6D-01, -1.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.488812 1 C s 85 4.433819 3 C dyy
172 -4.311406 6 C dyy 141 -3.929320 5 C dxy
112 -3.883376 4 C dxy 53 -3.832638 2 C dxx
35 -3.755489 2 C s 64 3.763889 3 C s
24 3.555494 1 C dxx 140 3.468880 5 C dxx
Vector 297 Occ=0.000000D+00 E= 4.540448D+00
MO Center= -7.7D-02, 4.6D-01, -5.2D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -8.000632 3 C s 39 7.368123 2 C s
97 6.812209 4 C s 112 -6.364034 4 C dxy
330 5.789943 14 H s 72 5.045160 3 C s
85 4.868659 3 C dyy 169 -4.771201 6 C dxx
300 -4.268896 11 H s 221 -4.082881 8 C s
Vector 298 Occ=0.000000D+00 E= 4.601856D+00
MO Center= -1.8D+00, -1.9D+00, 1.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 11.739692 7 Cl s 196 -8.497531 7 Cl s
155 6.628551 6 C s 179 6.331564 7 Cl s
97 5.860603 4 C s 126 -5.868079 5 C s
68 -4.779808 3 C s 206 -4.501047 7 Cl dxx
209 -4.479333 7 Cl dyy 211 -4.419259 7 Cl dzz
Vector 299 Occ=0.000000D+00 E= 4.676954D+00
MO Center= -9.4D-01, 1.2D+00, 1.3D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.858165 2 C s 320 2.673288 13 H s
155 2.064149 6 C s 10 2.012902 1 C s
300 -1.919476 11 H s 72 -1.860577 3 C s
112 1.859111 4 C dxy 97 -1.819883 4 C s
126 -1.672217 5 C s 301 -1.609712 11 H s
Vector 300 Occ=0.000000D+00 E= 4.808462D+00
MO Center= -5.0D-01, 3.6D-01, -2.8D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.964577 7 Cl s 68 2.945019 3 C s
155 -2.706527 6 C s 310 -2.701947 12 H s
72 2.486649 3 C s 330 2.374133 14 H s
112 2.204318 4 C dxy 56 2.024910 2 C dyy
169 -1.952247 6 C dxx 130 -1.816355 5 C s
Vector 301 Occ=0.000000D+00 E= 4.928986D+00
MO Center= -4.8D-01, 6.1D-01, -1.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.417880 4 C dxy 225 -2.316179 8 C s
97 -2.221992 4 C s 320 2.159268 13 H s
25 -1.996122 1 C dxy 155 -1.938281 6 C s
73 1.896586 3 C px 180 1.877693 7 Cl s
10 1.655147 1 C s 141 1.656792 5 C dxy
Vector 302 Occ=0.000000D+00 E= 5.010747D+00
MO Center= 2.8D+00, 1.7D+00, 3.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.053656 3 C s 14 -5.284566 1 C s
44 -3.174444 2 C px 130 -2.650012 5 C s
103 -1.743955 4 C py 102 -1.732423 4 C px
131 -1.718573 5 C px 15 -1.661721 1 C px
278 -1.368773 10 O pz 68 -1.126475 3 C s
Vector 303 Occ=0.000000D+00 E= 5.058708D+00
MO Center= 1.9D+00, -2.1D-01, -3.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.294469 5 C s 72 -2.778736 3 C s
102 2.048669 4 C px 39 1.497932 2 C s
10 -1.334356 1 C s 249 -1.224595 9 O pz
155 0.994233 6 C s 245 0.981031 9 O pz
70 -0.968501 3 C py 73 -0.956282 3 C px
Vector 304 Occ=0.000000D+00 E= 5.080707D+00
MO Center= -2.7D-01, 8.5D-02, -1.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.340950 3 C s 130 -2.561697 5 C s
14 -2.446077 1 C s 160 2.019352 6 C px
225 -2.029225 8 C s 221 -2.016957 8 C s
151 -1.691310 6 C s 152 -1.500785 6 C px
131 -1.394595 5 C px 123 -1.358754 5 C px
Vector 305 Occ=0.000000D+00 E= 5.091057D+00
MO Center= 3.1D-01, 4.8D-01, -3.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -2.776208 5 C s 72 2.680644 3 C s
83 2.285382 3 C dxy 132 -1.773516 5 C py
45 1.696258 2 C py 35 1.612048 2 C s
66 -1.595176 3 C py 95 -1.548808 4 C py
37 -1.453728 2 C py 102 -1.402459 4 C px
Vector 306 Occ=0.000000D+00 E= 5.168780D+00
MO Center= -1.2D+00, 1.6D+00, 1.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 4.576531 1 C dxy 54 3.831362 2 C dxy
169 3.846026 6 C dxx 300 3.627323 11 H s
27 -3.372027 1 C dyy 330 -2.977327 14 H s
6 -2.935924 1 C s 97 2.941292 4 C s
56 2.912159 2 C dyy 310 -2.826113 12 H s
Vector 307 Occ=0.000000D+00 E= 5.268339D+00
MO Center= 6.8D-02, 2.8D-01, -8.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.610883 5 C s 170 -2.325044 6 C dxy
153 -2.292610 6 C py 123 2.273768 5 C px
94 2.097061 4 C px 66 2.059710 3 C py
72 -1.908141 3 C s 36 -1.891058 2 C px
7 -1.799080 1 C px 54 1.687317 2 C dxy
Vector 308 Occ=0.000000D+00 E= 5.311501D+00
MO Center= 1.8D+00, 1.1D-01, -2.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 4.192461 3 C dxy 130 2.374448 5 C s
56 2.269388 2 C dyy 72 -2.169919 3 C s
222 1.891529 8 C px 236 1.886665 8 C dxy
66 -1.864821 3 C py 69 1.837412 3 C px
36 1.692328 2 C px 68 1.641010 3 C s
Vector 309 Occ=0.000000D+00 E= 5.611162D+00
MO Center= 2.6D+00, 1.5D+00, 2.9D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 1.797617 10 O px 72 1.726985 3 C s
221 -1.718069 8 C s 130 -1.671712 5 C s
250 -1.586686 9 O s 238 1.439540 8 C dyy
85 -1.397053 3 C dyy 68 1.311986 3 C s
222 1.309707 8 C px 223 -1.220702 8 C py
Vector 310 Occ=0.000000D+00 E= 6.026493D+00
MO Center= 2.6D+00, 1.2D+00, 1.5D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.984563 3 C s 14 -1.955052 1 C s
218 1.667207 8 C px 112 1.612838 4 C dxy
221 -1.478300 8 C s 85 -1.453587 3 C dyy
277 1.438775 10 O py 82 1.365766 3 C dxx
54 -1.341173 2 C dxy 39 -1.293840 2 C s
Vector 311 Occ=0.000000D+00 E= 6.376104D+00
MO Center= 2.7D+00, 3.9D-01, -1.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
236 2.542189 8 C dxy 219 2.423580 8 C py
97 2.374137 4 C s 248 1.710268 9 O py
217 -1.663876 8 C s 250 1.380754 9 O s
70 1.253825 3 C py 85 1.153229 3 C dyy
93 -1.156783 4 C s 265 -1.135857 9 O dxy
Vector 312 Occ=0.000000D+00 E= 6.784438D+00
MO Center= 2.9D+00, 9.6D-02, -3.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 -1.373218 9 O dxz 70 1.333439 3 C py
39 -1.109695 2 C s 262 -0.810036 9 O dyz
266 0.706442 9 O dxz 98 0.668895 4 C px
14 -0.594457 1 C s 130 0.592041 5 C s
291 -0.576740 10 O dyz 225 0.548541 8 C s
Vector 313 Occ=0.000000D+00 E= 6.860074D+00
MO Center= 2.8D+00, 1.4D+00, 2.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
289 1.538889 10 O dxz 70 -1.237337 3 C py
97 -1.019416 4 C s 40 0.945459 2 C px
295 -0.892417 10 O dxz 39 0.861221 2 C s
288 -0.813663 10 O dxy 130 -0.708501 5 C s
294 0.545497 10 O dxy 10 0.522606 1 C s
Vector 314 Occ=0.000000D+00 E= 6.882012D+00
MO Center= 2.9D+00, -2.1D-01, -4.5D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.248096 3 C s 14 -1.233760 1 C s
236 -1.194497 8 C dxy 259 -1.156095 9 O dxy
127 -1.023949 5 C px 126 -1.015820 5 C s
223 -0.995336 8 C py 279 0.932734 10 O s
97 0.908671 4 C s 98 -0.868905 4 C px
Vector 315 Occ=0.000000D+00 E= 6.972806D+00
MO Center= 2.8D+00, 1.3D+00, 1.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 1.113889 10 O dyz 97 -0.885869 4 C s
72 -0.821679 3 C s 70 -0.797129 3 C py
297 -0.781726 10 O dyz 290 -0.705318 10 O dyy
292 0.652513 10 O dzz 54 -0.645409 2 C dxy
225 0.644284 8 C s 260 -0.596129 9 O dxz
Vector 316 Occ=0.000000D+00 E= 7.083572D+00
MO Center= 2.9D+00, 3.1D-02, -3.5D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 -1.001931 9 O dyz 260 0.994544 9 O dxz
72 -0.829872 3 C s 268 0.798691 9 O dyz
266 -0.775529 9 O dxz 85 0.759268 3 C dyy
289 -0.678246 10 O dxz 239 0.613315 8 C dyz
112 -0.608284 4 C dxy 69 -0.602254 3 C px
Vector 317 Occ=0.000000D+00 E= 7.176651D+00
MO Center= 2.8D+00, 1.1D+00, 1.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 3.148663 10 O s 236 2.169229 8 C dxy
223 -1.850541 8 C py 83 1.703387 3 C dxy
280 -1.439253 10 O px 217 -1.101307 8 C s
254 -1.054308 9 O s 340 -1.051751 15 H s
250 -1.020451 9 O s 298 -0.935360 10 O dzz
Vector 318 Occ=0.000000D+00 E= 7.233094D+00
MO Center= 2.9D+00, 5.4D-01, -1.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.479430 9 O s 279 -2.564961 10 O s
223 1.901327 8 C py 236 1.894428 8 C dxy
83 1.507337 3 C dxy 252 1.367015 9 O py
221 1.119677 8 C s 235 -1.019846 8 C dxx
283 -1.014491 10 O s 291 0.942684 10 O dyz
Vector 319 Occ=0.000000D+00 E= 7.307329D+00
MO Center= 2.9D+00, 5.4D-01, -1.4D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 3.517978 10 O s 250 2.464721 9 O s
72 -2.450397 3 C s 238 -2.101318 8 C dyy
340 -1.910425 15 H s 14 1.792684 1 C s
280 -1.758378 10 O px 69 1.553060 3 C px
283 -1.417738 10 O s 251 -1.396676 9 O px
Vector 320 Occ=0.000000D+00 E= 7.394965D+00
MO Center= 2.9D+00, 1.0D+00, 6.1D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.666690 9 O s 279 2.871046 10 O s
235 -2.767542 8 C dxx 68 -2.723132 3 C s
225 2.686456 8 C s 39 2.540754 2 C s
217 -2.437348 8 C s 238 -2.014830 8 C dyy
159 -1.863318 6 C s 281 -1.864522 10 O py
Vector 321 Occ=0.000000D+00 E= 7.488208D+00
MO Center= 2.9D+00, 1.4D+00, 2.1D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 1.806902 15 H s 294 1.637401 10 O dxy
279 -1.602294 10 O s 130 1.540594 5 C s
225 1.538913 8 C s 288 -1.499355 10 O dxy
72 -1.435058 3 C s 222 -1.425546 8 C px
159 -1.359882 6 C s 69 -1.265499 3 C px
Vector 322 Occ=0.000000D+00 E= 8.530536D+00
MO Center= -8.3D-01, 3.1D-01, 5.8D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.374798 5 C s 151 3.175155 6 C s
93 2.993253 4 C s 35 2.828637 2 C s
6 2.757775 1 C s 155 2.578717 6 C s
97 2.370101 4 C s 64 2.330059 3 C s
126 2.302876 5 C s 196 -2.196198 7 Cl s
Vector 323 Occ=0.000000D+00 E= 8.662207D+00
MO Center= -6.6D-01, 5.7D-01, 3.2D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -4.047490 5 C s 35 4.014504 2 C s
126 -3.258330 5 C s 6 3.100917 1 C s
39 2.907961 2 C s 10 2.485870 1 C s
93 -2.275575 4 C s 97 -1.914792 4 C s
52 -1.824826 2 C dzz 50 -1.812624 2 C dyy
Vector 324 Occ=0.000000D+00 E= 8.681230D+00
MO Center= -4.7D-01, 4.4D-01, -9.7D-04, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.252875 3 C s 151 -3.512209 6 C s
68 3.396768 3 C s 93 3.183430 4 C s
155 -3.116326 6 C s 6 -2.719005 1 C s
72 -2.346467 3 C s 81 -1.947547 3 C dzz
10 -1.927597 1 C s 76 -1.922468 3 C dxx
Vector 325 Occ=0.000000D+00 E= 8.839618D+00
MO Center= 2.2D+00, 5.6D-01, -9.7D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 8.107581 8 C s 72 -5.811467 3 C s
217 5.673199 8 C s 130 3.204103 5 C s
232 -3.079103 8 C dyy 229 -3.038512 8 C dxx
234 -3.053289 8 C dzz 238 -3.037245 8 C dyy
240 -2.776345 8 C dzz 225 2.741381 8 C s
Vector 326 Occ=0.000000D+00 E= 8.910172D+00
MO Center= -7.1D-01, 4.2D-01, 5.0D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -7.152302 5 C s 72 6.614173 3 C s
39 5.604316 2 C s 126 5.201230 5 C s
225 -4.894884 8 C s 155 -4.292840 6 C s
68 -3.339581 3 C s 122 3.234269 5 C s
159 3.108113 6 C s 35 3.010183 2 C s
Vector 327 Occ=0.000000D+00 E= 8.919268D+00
MO Center= -7.2D-01, 5.3D-01, 3.4D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -7.270912 3 C s 14 6.850683 1 C s
10 -5.743084 1 C s 97 -5.221493 4 C s
155 4.805164 6 C s 68 4.201212 3 C s
6 -3.070669 1 C s 93 -2.905700 4 C s
151 2.541829 6 C s 64 2.380536 3 C s
Vector 328 Occ=0.000000D+00 E= 9.025843D+00
MO Center= -4.1D-01, 5.6D-01, -3.2D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.218918 3 C s 39 -6.736326 2 C s
97 -6.493306 4 C s 10 6.344483 1 C s
126 5.933585 5 C s 155 -5.648340 6 C s
35 -2.507716 2 C s 64 2.373592 3 C s
6 2.354746 1 C s 93 -2.341879 4 C s
Vector 329 Occ=0.000000D+00 E= 1.434558D+01
MO Center= -2.0D+00, -2.3D+00, 2.1D-02, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 5.537937 7 Cl s 179 4.866904 7 Cl s
196 -3.804272 7 Cl s 177 -3.142992 7 Cl s
200 -2.657822 7 Cl dxx 203 -2.659079 7 Cl dyy
205 -2.659891 7 Cl dzz 206 -2.169348 7 Cl dxx
209 -2.155305 7 Cl dyy 211 -2.160723 7 Cl dzz
Vector 330 Occ=0.000000D+00 E= 1.762586D+01
MO Center= 2.9D+00, 1.1D+00, 9.2D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.499469 10 O s 279 4.622255 10 O s
246 4.402867 9 O s 72 -4.338462 3 C s
250 3.374972 9 O s 225 3.071429 8 C s
287 -2.739812 10 O dxx 292 -2.744639 10 O dzz
290 -2.729882 10 O dyy 130 2.666904 5 C s
Vector 331 Occ=0.000000D+00 E= 1.786101D+01
MO Center= 2.9D+00, 3.3D-01, -2.3D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.248654 9 O s 250 6.223211 9 O s
279 -4.260934 10 O s 275 -4.222701 10 O s
258 -2.751053 9 O dxx 261 -2.748411 9 O dyy
263 -2.751084 9 O dzz 269 -2.349697 9 O dzz
264 -2.333176 9 O dxx 267 -2.298306 9 O dyy
Vector 332 Occ=0.000000D+00 E= 2.586270D+01
MO Center= -2.0D+00, -2.3D+00, 2.1D-02, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 3.444336 7 Cl pz 183 3.412876 7 Cl pz
189 -2.434713 7 Cl pz 192 1.290949 7 Cl pz
195 -0.614896 7 Cl pz 199 0.290027 7 Cl pz
225 0.185898 8 C s 144 0.174932 5 C dyz
72 -0.173285 3 C s 130 0.161502 5 C s
Vector 333 Occ=0.000000D+00 E= 2.622185D+01
MO Center= -2.0D+00, -2.3D+00, 2.1D-02, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.125795 7 Cl px 181 3.107627 7 Cl px
187 -2.274241 7 Cl px 14 2.011278 1 C s
127 -1.895866 5 C px 97 1.842889 4 C s
185 -1.522899 7 Cl py 182 -1.514071 7 Cl py
155 -1.459416 6 C s 98 -1.365358 4 C px
Vector 334 Occ=0.000000D+00 E= 2.767066D+01
MO Center= -2.0D+00, -2.3D+00, 2.1D-02, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.886996 4 C s 155 4.694209 6 C s
126 -4.080544 5 C s 68 -3.807874 3 C s
10 -3.650554 1 C s 182 -3.257842 7 Cl py
185 -3.233662 7 Cl py 128 -2.789537 5 C py
188 2.653404 7 Cl py 39 2.524541 2 C s
Vector 335 Occ=0.000000D+00 E= 3.452739D+01
MO Center= -7.4D-01, 5.1D-01, 5.0D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.006569 1 C s 6 2.765379 1 C s
126 2.779137 5 C s 97 2.726273 4 C s
151 2.721267 6 C s 196 -2.734765 7 Cl s
35 2.681383 2 C s 93 2.648943 4 C s
122 2.403438 5 C s 155 2.351806 6 C s
Vector 336 Occ=0.000000D+00 E= 3.564620D+01
MO Center= 4.3D-03, 3.4D-01, -2.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 7.028872 8 C s 155 -5.819574 6 C s
151 -3.974718 6 C s 97 3.637089 4 C s
217 3.356875 8 C s 147 3.068422 6 C s
213 -2.960443 8 C s 68 -2.687000 3 C s
169 2.392708 6 C dxx 238 -2.153060 8 C dyy
Vector 337 Occ=0.000000D+00 E= 3.583587D+01
MO Center= 1.1D-02, 7.1D-01, -1.3D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.373620 2 C s 35 4.198238 2 C s
93 -3.855237 4 C s 130 -3.645287 5 C s
97 -3.318363 4 C s 31 -3.275426 2 C s
14 3.070880 1 C s 89 2.748010 4 C s
221 2.597368 8 C s 53 -2.449523 2 C dxx
Vector 338 Occ=0.000000D+00 E= 3.591309D+01
MO Center= -8.4D-01, 9.5D-01, 1.2D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 -8.043791 1 C s 10 7.743242 1 C s
72 7.601761 3 C s 6 4.069256 1 C s
97 3.822848 4 C s 68 -3.704501 3 C s
2 -3.474275 1 C s 126 -3.165218 5 C s
155 -3.101638 6 C s 16 2.779998 1 C py
Vector 339 Occ=0.000000D+00 E= 3.606109D+01
MO Center= 4.0D-01, 6.4D-01, -2.7D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.608592 3 C s 130 -6.087566 5 C s
221 -5.496364 8 C s 225 -4.525465 8 C s
155 -4.430236 6 C s 217 -3.500249 8 C s
159 3.320852 6 C s 39 3.230351 2 C s
126 3.090860 5 C s 35 2.889707 2 C s
Vector 340 Occ=0.000000D+00 E= 3.613634D+01
MO Center= -1.3D-01, -1.7D-02, -1.1D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.964034 3 C s 68 -6.279864 3 C s
130 -5.639948 5 C s 126 5.468620 5 C s
64 -4.682873 3 C s 225 -4.270255 8 C s
122 4.029000 5 C s 60 3.434946 3 C s
118 -2.995490 5 C s 143 -2.657614 5 C dyy
Vector 341 Occ=0.000000D+00 E= 3.648526D+01
MO Center= -3.9D-01, 2.9D-01, -6.8D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.527095 4 C s 126 -5.125273 5 C s
68 -5.006693 3 C s 39 3.871137 2 C s
155 3.849951 6 C s 10 -3.571200 1 C s
221 3.549861 8 C s 93 3.128238 4 C s
35 3.098601 2 C s 151 2.973675 6 C s
Vector 342 Occ=0.000000D+00 E= 6.694143D+01
MO Center= 2.9D+00, 8.4D-01, -1.2D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.686349 3 C s 250 -4.073325 9 O s
275 -4.088902 10 O s 279 -3.946835 10 O s
246 -3.536586 9 O s 225 -3.498909 8 C s
271 3.243144 10 O s 130 -2.892334 5 C s
242 2.861616 9 O s 283 2.129102 10 O s
Vector 343 Occ=0.000000D+00 E= 6.763484D+01
MO Center= 2.9D+00, 5.8D-01, -1.2D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 5.881745 9 O s 279 -4.959580 10 O s
246 3.865042 9 O s 275 -3.449233 10 O s
242 -3.284764 9 O s 271 2.904161 10 O s
283 2.144356 10 O s 241 2.040236 9 O s
269 -1.985486 9 O dzz 264 -1.972419 9 O dxx
Vector 344 Occ=0.000000D+00 E= 2.211155D+02
MO Center= -2.0D+00, -2.3D+00, 2.1D-02, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 1.979249 7 Cl s 177 -1.767257 7 Cl s
175 -1.555325 7 Cl s 180 1.239915 7 Cl s
179 1.087356 7 Cl s 196 -0.872541 7 Cl s
178 0.772389 7 Cl s 200 -0.627870 7 Cl dxx
203 -0.628052 7 Cl dyy 205 -0.628290 7 Cl dzz
center of mass
--------------
x = -0.01049083 y = -0.14063579 z = -0.01623999
moments of inertia (a.u.)
------------------
1283.563889604269 -795.900504094534 37.445456098166
-795.900504094534 2119.149392335607 -45.660971803894
37.445456098166 -45.660971803894 3355.139552166781
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 -1.382377 -0.367328 -0.367328 -0.647720
1 0 1 0 1.300889 2.117137 2.117137 -2.933385
1 0 0 1 0.443223 0.520206 0.520206 -0.597189
2 2 0 0 -56.322077 -565.834876 -565.834876 1075.347675
2 1 1 0 -0.648458 -194.449431 -194.449431 388.250405
2 1 0 1 2.138751 9.224331 9.224331 -16.309910
2 0 2 0 -42.774603 -351.558660 -351.558660 660.342716
2 0 1 1 0.797058 -12.829938 -12.829938 26.456933
2 0 0 2 -49.033401 -30.989568 -30.989568 12.945735
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 15
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 348
number of shells: 144
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
Cl 1.00 88 18.0 590
O 0.60 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 754
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=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.713158 3.061622 0.058131 0.000354 0.000339 0.000586
2 C -0.095574 3.258907 -0.000727 0.000031 -0.000017 -0.000809
3 C 1.392436 1.082008 -0.047859 -0.000645 0.000205 0.000714
4 C 0.241353 -1.291180 -0.067874 0.000197 -0.000306 -0.000127
5 C -2.368337 -1.451183 0.014172 -0.000262 0.000278 -0.000146
6 C -3.867078 0.703946 0.075470 0.000207 -0.000625 -0.000027
7 Cl -3.818433 -4.431551 0.039987 -0.000030 0.000211 0.000162
8 C 4.226562 1.140114 -0.153072 0.000777 -0.000879 -0.000308
9 O 5.474107 -0.587352 -0.926162 -0.000485 0.000252 -0.000176
10 O 5.377014 3.277337 0.684126 -0.000458 0.000494 0.000701
11 H -3.865563 4.747135 0.067985 0.000066 -0.000177 -0.000143
12 H 0.749813 5.118922 -0.072647 -0.000148 -0.000145 0.000156
13 H 1.399890 -2.965919 -0.151083 -0.000265 0.000187 -0.000112
14 H -5.898993 0.532607 0.121925 0.000216 -0.000081 -0.000146
15 H 4.174316 4.424944 1.423694 0.000445 0.000265 -0.000324
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 67.14 |
----------------------------------------
| WALL | 0.03 | 67.26 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 8 -880.58154955 -5.4D-05 0.00075 0.00019 0.02400 0.09400 3283.6
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 1.38944 -0.00038
2 Stretch 1 6 1.38907 0.00018
3 Stretch 1 11 1.08049 -0.00018
4 Stretch 2 3 1.39559 -0.00031
5 Stretch 2 12 1.08184 -0.00020
6 Stretch 3 4 1.39581 0.00009
7 Stretch 3 8 1.50110 0.00029
8 Stretch 4 5 1.38426 -0.00016
9 Stretch 4 13 1.07852 -0.00030
10 Stretch 5 6 1.38949 -0.00069
11 Stretch 5 7 1.75397 -0.00018
12 Stretch 6 14 1.07934 -0.00021
13 Stretch 8 9 1.19951 -0.00040
14 Stretch 8 10 1.35867 0.00075
15 Stretch 10 15 0.96282 -0.00026
16 Bend 1 2 3 120.05712 -0.00008
17 Bend 1 2 12 118.77642 0.00000
18 Bend 1 6 5 119.08602 0.00011
19 Bend 1 6 14 120.89899 -0.00000
20 Bend 2 1 6 120.38942 0.00001
21 Bend 2 1 11 120.04913 0.00002
22 Bend 2 3 4 119.77327 0.00002
23 Bend 2 3 8 123.19348 0.00001
24 Bend 3 2 12 121.13444 0.00008
25 Bend 3 4 5 119.35113 -0.00007
26 Bend 3 4 13 119.44300 0.00009
27 Bend 3 8 9 123.15537 -0.00020
28 Bend 3 8 10 116.91278 0.00004
29 Bend 4 3 8 117.01056 -0.00004
30 Bend 4 5 6 121.32989 0.00001
31 Bend 4 5 7 119.45286 0.00011
32 Bend 5 4 13 121.20573 -0.00003
33 Bend 5 6 14 120.01348 -0.00011
34 Bend 6 1 11 119.55737 -0.00003
35 Bend 6 5 7 119.21724 -0.00011
36 Bend 8 10 15 111.18522 0.00042
37 Bend 9 8 10 119.93179 0.00016
38 Torsion 1 2 3 4 0.80665 0.00008
39 Torsion 1 2 3 8 179.02131 0.00001
40 Torsion 1 6 5 4 -0.11254 -0.00001
41 Torsion 1 6 5 7 179.91774 -0.00005
42 Torsion 2 1 6 5 -0.47431 0.00004
43 Torsion 2 1 6 14 179.97270 0.00006
44 Torsion 2 3 4 5 -1.37590 -0.00005
45 Torsion 2 3 4 13 178.48948 -0.00005
46 Torsion 2 3 8 9 -157.28781 0.00009
47 Torsion 2 3 8 10 22.79620 0.00002
48 Torsion 3 2 1 6 0.12535 -0.00008
49 Torsion 3 2 1 11 -179.13644 -0.00000
50 Torsion 3 4 5 6 1.03808 0.00001
51 Torsion 3 4 5 7 -178.99227 0.00006
52 Torsion 3 8 10 15 6.45909 -0.00012
53 Torsion 4 3 2 12 -177.10978 0.00001
54 Torsion 4 3 8 9 20.97280 0.00002
55 Torsion 4 3 8 10 -158.94319 -0.00006
56 Torsion 4 5 6 14 179.44450 -0.00003
57 Torsion 5 4 3 8 -179.69899 0.00002
58 Torsion 5 6 1 11 178.79111 -0.00004
59 Torsion 6 1 2 12 178.09065 -0.00000
60 Torsion 6 5 4 13 -178.82486 0.00002
61 Torsion 7 5 4 13 1.14480 0.00006
62 Torsion 7 5 6 14 -0.52522 -0.00007
63 Torsion 8 3 2 12 1.10488 -0.00007
64 Torsion 8 3 4 13 0.16639 0.00001
65 Torsion 9 8 10 15 -173.45976 -0.00019
66 Torsion 11 1 2 12 -1.17114 0.00008
67 Torsion 11 1 6 14 -0.76189 -0.00002
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=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
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 : 15
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 348
number of shells: 144
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
Cl 1.00 88 18.0 590
O 0.60 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 754
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 : 8.87363E-07
Largest S eigenvalue : 7.64939E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
8.87D-07 1.77D-06 4.68D-06 7.65D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 3287.2
Time prior to 1st pass: 3287.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250070
Stack Space remaining (MW): 62.26 62256996
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -880.5815319070 -1.43D+03 1.15D-04 1.59D-04 3312.7
d= 0,ls=0.0,diis 2 -880.5815583675 -2.65D-05 1.85D-05 6.07D-06 3338.1
d= 0,ls=0.0,diis 3 -880.5815574509 9.17D-07 9.47D-06 1.61D-05 3362.9
Total DFT energy = -880.581557450913
One electron energy = -2296.732689124684
Coulomb energy = 951.720088251386
Exchange-Corr. energy = -85.327126556451
Nuclear repulsion energy = 549.758169978837
Numeric. integr. density = 80.000005015898
Total iterative time = 75.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.015708D+02
MO Center= -2.0D+00, -2.3D+00, 1.8D-02, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.653933 7 Cl s 175 0.411634 7 Cl s
Vector 2 Occ=2.000000D+00 E=-1.919200D+01
MO Center= 2.8D+00, 1.7D+00, 3.6D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.552680 10 O s 271 0.463341 10 O s
279 0.034596 10 O s 72 -0.025166 3 C s
Vector 3 Occ=2.000000D+00 E=-1.912884D+01
MO Center= 2.9D+00, -3.1D-01, -4.8D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.552661 9 O s 242 0.463365 9 O s
250 0.039342 9 O s
Vector 4 Occ=2.000000D+00 E=-1.032620D+01
MO Center= 2.2D+00, 6.0D-01, -8.0D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.565295 8 C s 213 0.453032 8 C s
221 0.065773 8 C s 72 -0.043961 3 C s
217 0.031718 8 C s
Vector 5 Occ=2.000000D+00 E=-1.026616D+01
MO Center= -1.3D+00, -7.7D-01, 6.9D-03, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565247 5 C s 118 0.452799 5 C s
126 0.050566 5 C s 130 -0.043157 5 C s
122 0.036228 5 C s 72 0.030991 3 C s
Vector 6 Occ=2.000000D+00 E=-1.022814D+01
MO Center= 7.4D-01, 5.7D-01, -2.7D-02, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564658 3 C s 60 0.452178 3 C s
72 -0.056997 3 C s 68 0.052257 3 C s
64 0.035979 3 C s 14 0.026521 1 C s
225 0.026199 8 C s
Vector 7 Occ=2.000000D+00 E=-1.022067D+01
MO Center= -5.9D-02, 1.7D+00, -1.4D-03, r^2= 4.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.562794 2 C s 31 0.450799 2 C s
1 0.046952 1 C s 39 0.043857 2 C s
35 0.040332 2 C s 2 0.037699 1 C s
130 -0.032210 5 C s
Vector 8 Occ=2.000000D+00 E=-1.021813D+01
MO Center= -2.0D+00, 4.6D-01, 4.1D-02, r^2= 1.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.543951 6 C s 147 0.435807 6 C s
1 0.152298 1 C s 2 0.122105 1 C s
155 0.052619 6 C s 72 -0.035436 3 C s
151 0.035089 6 C s
Vector 9 Occ=2.000000D+00 E=-1.021700D+01
MO Center= -1.5D+00, 1.5D+00, 3.2D-02, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.542211 1 C s 2 0.434399 1 C s
146 -0.153268 6 C s 147 -0.122720 6 C s
10 0.051618 1 C s 30 -0.044227 2 C s
14 -0.037209 1 C s 72 0.037343 3 C s
31 -0.035366 2 C s 6 0.034667 1 C s
Vector 10 Occ=2.000000D+00 E=-1.021527D+01
MO Center= 1.3D-01, -6.8D-01, -3.7D-02, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564998 4 C s 89 0.452580 4 C s
97 0.043594 4 C s 93 0.039077 4 C s
14 -0.033376 1 C s
Vector 11 Occ=2.000000D+00 E=-9.485104D+00
MO Center= -2.0D+00, -2.3D+00, 1.8D-02, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.612123 7 Cl s 177 0.500742 7 Cl s
176 -0.327278 7 Cl s 175 -0.121773 7 Cl s
Vector 12 Occ=2.000000D+00 E=-7.249578D+00
MO Center= -2.0D+00, -2.3D+00, 1.8D-02, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 1.108876 7 Cl py 181 0.540217 7 Cl px
185 0.299874 7 Cl py 184 0.146091 7 Cl px
188 0.047493 7 Cl py
Vector 13 Occ=2.000000D+00 E=-7.239931D+00
MO Center= -2.0D+00, -2.3D+00, 1.8D-02, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.233228 7 Cl pz 186 0.333365 7 Cl pz
189 0.052123 7 Cl pz 181 0.040926 7 Cl px
Vector 14 Occ=2.000000D+00 E=-7.239509D+00
MO Center= -2.0D+00, -2.3D+00, 1.8D-02, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 1.108597 7 Cl px 182 -0.540392 7 Cl py
184 0.299680 7 Cl px 185 -0.146081 7 Cl py
187 0.046765 7 Cl px 183 -0.041477 7 Cl pz
Vector 15 Occ=2.000000D+00 E=-1.122417D+00
MO Center= 2.6D+00, 1.1D+00, 1.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 0.416261 10 O s 279 0.259270 10 O s
246 0.250935 9 O s 217 0.219228 8 C s
250 0.139673 9 O s 271 -0.139795 10 O s
213 -0.096340 8 C s 221 0.092627 8 C s
270 -0.090693 10 O s 242 -0.085225 9 O s
Vector 16 Occ=2.000000D+00 E=-1.041900D+00
MO Center= 2.7D+00, 5.3D-01, -1.2D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 0.411708 9 O s 275 -0.317515 10 O s
250 0.285678 9 O s 279 -0.199457 10 O s
242 -0.141362 9 O s 219 -0.119435 8 C py
271 0.106308 10 O s 217 0.103564 8 C s
215 -0.100363 8 C py 241 -0.091799 9 O s
Vector 17 Occ=2.000000D+00 E=-9.202939D-01
MO Center= -1.1D+00, -4.4D-01, 5.9D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.321015 7 Cl s 122 0.267608 5 C s
93 0.195834 4 C s 151 0.191166 6 C s
178 -0.182267 7 Cl s 35 0.147594 2 C s
64 0.141484 3 C s 6 0.137664 1 C s
180 0.122422 7 Cl s 126 0.103224 5 C s
Vector 18 Occ=2.000000D+00 E=-8.671420D-01
MO Center= -1.0D+00, -5.5D-01, 6.9D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.479126 7 Cl s 178 -0.270195 7 Cl s
35 -0.206230 2 C s 64 -0.203659 3 C s
180 0.198003 7 Cl s 6 -0.166668 1 C s
177 -0.149719 7 Cl s 196 0.139223 7 Cl s
122 0.083821 5 C s 43 -0.081526 2 C s
Vector 19 Occ=2.000000D+00 E=-7.993708D-01
MO Center= -5.6D-01, 5.3D-01, 2.0D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.263886 6 C s 64 -0.257180 3 C s
6 0.253624 1 C s 93 -0.211135 4 C s
155 0.102626 6 C s 147 -0.098792 6 C s
60 0.095716 3 C s 2 -0.092716 1 C s
68 -0.089410 3 C s 217 -0.089584 8 C s
Vector 20 Occ=2.000000D+00 E=-7.683102D-01
MO Center= -7.6D-01, 5.5D-03, 2.3D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.342328 7 Cl s 35 0.271831 2 C s
122 -0.230533 5 C s 93 -0.210138 4 C s
178 -0.190495 7 Cl s 180 0.155621 7 Cl s
151 -0.123952 6 C s 6 0.114708 1 C s
196 0.109990 7 Cl s 177 -0.105498 7 Cl s
Vector 21 Occ=2.000000D+00 E=-6.794912D-01
MO Center= 3.1D-01, 5.9D-01, 3.8D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.249918 8 C s 151 0.226170 6 C s
93 -0.170159 4 C s 64 0.154708 3 C s
246 -0.127099 9 O s 250 -0.120649 9 O s
35 -0.119891 2 C s 123 -0.109255 5 C px
65 0.105686 3 C px 277 -0.102951 10 O py
Vector 22 Occ=2.000000D+00 E=-6.411041D-01
MO Center= -5.9D-01, 6.3D-01, 1.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.244651 1 C s 122 -0.196672 5 C s
35 -0.183451 2 C s 93 0.170803 4 C s
153 0.140622 6 C py 179 0.129830 7 Cl s
66 -0.121765 3 C py 300 0.106017 11 H s
149 0.099813 6 C py 10 0.096968 1 C s
Vector 23 Occ=2.000000D+00 E=-6.328169D-01
MO Center= 1.8D+00, 1.1D+00, 2.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.252088 10 O py 273 0.172138 10 O py
72 -0.162898 3 C s 281 0.163043 10 O py
340 0.150971 15 H s 217 -0.140481 8 C s
122 -0.129780 5 C s 278 0.128192 10 O pz
339 0.126657 15 H s 218 -0.116110 8 C px
Vector 24 Occ=2.000000D+00 E=-5.757515D-01
MO Center= 1.3D-02, 5.3D-01, 6.5D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.160294 3 C px 179 -0.152007 7 Cl s
37 0.146779 2 C py 122 0.136612 5 C s
217 0.132694 8 C s 95 -0.123500 4 C py
310 0.122451 12 H s 64 -0.113958 3 C s
61 0.110608 3 C px 180 -0.110211 7 Cl s
Vector 25 Occ=2.000000D+00 E=-5.270246D-01
MO Center= -4.9D-01, 4.7D-01, 1.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.178008 6 C px 330 -0.150086 14 H s
217 0.136343 8 C s 148 0.126831 6 C px
6 0.125147 1 C s 122 0.125367 5 C s
329 -0.123505 14 H s 93 -0.114811 4 C s
151 -0.109599 6 C s 35 -0.101272 2 C s
Vector 26 Occ=2.000000D+00 E=-5.114438D-01
MO Center= -3.3D-01, 4.6D-01, -6.8D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.170757 6 C py 66 0.167722 3 C py
123 0.161819 5 C px 36 0.150306 2 C px
7 -0.144560 1 C px 94 -0.142420 4 C px
62 0.118290 3 C py 149 0.118422 6 C py
119 0.114345 5 C px 32 0.105986 2 C px
Vector 27 Occ=2.000000D+00 E=-4.789530D-01
MO Center= -8.6D-01, 2.5D-01, 1.1D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.203409 7 Cl py 8 0.151491 1 C py
64 0.151709 3 C s 182 -0.142298 7 Cl py
151 -0.122327 6 C s 180 -0.116942 7 Cl s
300 0.116235 11 H s 124 -0.114398 5 C py
299 0.111189 11 H s 4 0.106431 1 C py
Vector 28 Occ=2.000000D+00 E=-4.722267D-01
MO Center= 2.2D+00, 5.7D-01, -6.9D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.226205 1 C s 220 -0.221504 8 C pz
278 -0.158015 10 O pz 248 0.156634 9 O py
216 -0.149984 8 C pz 250 -0.132365 9 O s
282 -0.131857 10 O pz 277 0.124396 10 O py
72 -0.122229 3 C s 246 -0.119530 9 O s
Vector 29 Occ=2.000000D+00 E=-4.622085D-01
MO Center= -6.5D-01, 6.9D-02, -5.8D-06, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.181598 7 Cl py 95 -0.144973 4 C py
320 0.139517 13 H s 124 -0.137026 5 C py
37 -0.128376 2 C py 182 -0.124019 7 Cl py
300 -0.122327 11 H s 8 -0.120347 1 C py
180 -0.113658 7 Cl s 7 0.111365 1 C px
Vector 30 Occ=2.000000D+00 E=-4.613164D-01
MO Center= 2.2D+00, 9.8D-02, -2.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 0.236573 9 O s 246 0.193214 9 O s
219 0.188255 8 C py 14 0.177412 1 C s
249 -0.174581 9 O pz 248 -0.172853 9 O py
247 0.135647 9 O px 278 -0.136197 10 O pz
215 0.131039 8 C py 253 -0.129009 9 O pz
Vector 31 Occ=2.000000D+00 E=-4.220275D-01
MO Center= -2.5D-01, 2.1D-01, 4.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.172473 7 Cl pz 125 0.166576 5 C pz
130 -0.142294 5 C s 154 0.127357 6 C pz
225 -0.124507 8 C s 276 -0.124362 10 O px
14 0.121855 1 C s 96 0.114818 4 C pz
183 -0.107911 7 Cl pz 129 0.106557 5 C pz
Vector 32 Occ=2.000000D+00 E=-4.209092D-01
MO Center= 2.1D-02, 7.6D-01, 1.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 -0.216155 10 O px 72 0.210838 3 C s
130 -0.176626 5 C s 280 -0.167902 10 O px
152 -0.150365 6 C px 272 -0.149897 10 O px
279 -0.145562 10 O s 36 -0.118210 2 C px
7 0.111986 1 C px 192 -0.112489 7 Cl pz
Vector 33 Occ=2.000000D+00 E=-3.972241D-01
MO Center= 7.2D-01, 4.5D-01, 4.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 0.200558 10 O px 130 0.167359 5 C s
218 -0.160188 8 C px 280 0.158372 10 O px
72 -0.157554 3 C s 279 0.150398 10 O s
225 0.147858 8 C s 248 -0.147003 9 O py
272 0.140080 10 O px 94 -0.137667 4 C px
Vector 34 Occ=2.000000D+00 E=-3.932373D-01
MO Center= -5.9D-01, 2.6D-01, -6.2D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.177799 3 C py 95 -0.166478 4 C py
191 -0.150715 7 Cl py 37 -0.146929 2 C py
153 -0.145240 6 C py 8 0.138389 1 C py
190 -0.131352 7 Cl px 62 0.125174 3 C py
124 0.124927 5 C py 300 0.119871 11 H s
Vector 35 Occ=2.000000D+00 E=-3.599800D-01
MO Center= -9.8D-01, -6.2D-01, 3.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.405177 7 Cl pz 183 -0.250934 7 Cl pz
195 0.246014 7 Cl pz 189 0.188099 7 Cl pz
72 0.169809 3 C s 38 -0.159045 2 C pz
67 -0.128114 3 C pz 9 -0.121420 1 C pz
42 -0.119221 2 C pz 34 -0.104327 2 C pz
Vector 36 Occ=2.000000D+00 E=-3.415445D-01
MO Center= 2.5D+00, 7.6D-01, -2.9D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.799418 3 C s 14 -0.492947 1 C s
130 -0.298606 5 C s 44 -0.296489 2 C px
278 0.279962 10 O pz 249 -0.261362 9 O pz
282 0.255913 10 O pz 253 -0.219531 9 O pz
274 0.191411 10 O pz 102 -0.180924 4 C px
Vector 37 Occ=2.000000D+00 E=-3.328839D-01
MO Center= -1.9D+00, -2.1D+00, 1.3D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.486240 7 Cl px 193 0.327579 7 Cl px
181 -0.304381 7 Cl px 191 -0.242000 7 Cl py
187 0.231927 7 Cl px 14 -0.228787 1 C s
194 -0.162922 7 Cl py 182 0.151749 7 Cl py
97 -0.124202 4 C s 155 0.116979 6 C s
Vector 38 Occ=2.000000D+00 E=-3.034214D-01
MO Center= 1.5D+00, 1.9D-01, -2.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.265828 9 O px 251 0.240961 9 O px
243 0.183964 9 O px 248 0.175888 9 O py
72 0.153798 3 C s 252 0.153203 9 O py
130 -0.149437 5 C s 244 0.122507 9 O py
9 -0.118716 1 C pz 154 -0.118678 6 C pz
Vector 39 Occ=2.000000D+00 E=-2.907126D-01
MO Center= 6.6D-01, 2.6D-01, -1.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.215389 9 O px 251 0.196199 9 O px
67 -0.173666 3 C pz 154 0.163087 6 C pz
96 -0.157390 4 C pz 9 0.152165 1 C pz
243 0.149112 9 O px 71 -0.134926 3 C pz
158 0.134135 6 C pz 249 0.134631 9 O pz
Vector 40 Occ=2.000000D+00 E=-2.776446D-01
MO Center= -1.0D+00, -3.7D-01, 9.9D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.324356 7 Cl pz 195 0.235296 7 Cl pz
125 -0.200742 5 C pz 38 0.198167 2 C pz
183 -0.197678 7 Cl pz 42 0.176058 2 C pz
129 -0.167162 5 C pz 189 0.151999 7 Cl pz
96 -0.145096 4 C pz 34 0.131054 2 C pz
Vector 41 Occ=0.000000D+00 E=-7.815247D-02
MO Center= 2.4D-01, 4.5D-01, -3.5D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.388188 3 C pz 162 0.289285 6 C pz
158 0.279031 6 C pz 71 0.252060 3 C pz
46 -0.227936 2 C pz 224 0.209095 8 C pz
154 0.202734 6 C pz 67 0.194017 3 C pz
104 -0.189755 4 C pz 42 -0.181623 2 C pz
Vector 42 Occ=0.000000D+00 E=-5.173003D-02
MO Center= -6.1D-01, 4.8D-01, 4.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -0.438696 2 C pz 17 0.425176 1 C pz
133 -0.384393 5 C pz 104 0.334451 4 C pz
13 0.316888 1 C pz 129 -0.316105 5 C pz
42 -0.297474 2 C pz 100 0.297785 4 C pz
341 -0.239469 15 H s 283 0.227545 10 O s
Vector 43 Occ=0.000000D+00 E=-2.699265D-02
MO Center= 1.0D-01, 2.7D+00, 4.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 -1.538614 11 H s 225 1.482041 8 C s
312 -1.372885 12 H s 43 1.219845 2 C s
132 1.192299 5 C py 73 -1.096183 3 C px
15 -1.079381 1 C px 72 -0.915846 3 C s
130 0.870151 5 C s 196 0.802746 7 Cl s
Vector 44 Occ=0.000000D+00 E=-6.429860D-03
MO Center= -1.5D+00, 1.2D+00, 3.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.546430 5 C s 332 -2.082800 14 H s
302 -1.804602 11 H s 196 -1.792273 7 Cl s
160 -1.451292 6 C px 72 -1.441478 3 C s
45 -1.394766 2 C py 312 1.393210 12 H s
16 1.098846 1 C py 342 0.872260 15 H s
Vector 45 Occ=0.000000D+00 E= 1.169534D-04
MO Center= -2.3D+00, -1.6D+00, 3.0D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 5.870593 7 Cl s 132 4.813424 5 C py
72 -2.642967 3 C s 160 -2.189954 6 C px
131 2.154837 5 C px 225 2.088173 8 C s
332 -2.073465 14 H s 198 1.674408 7 Cl py
16 1.425045 1 C py 73 -1.256958 3 C px
Vector 46 Occ=0.000000D+00 E= 9.116961D-03
MO Center= -5.7D-01, 4.5D-01, 2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.539677 5 C s 14 -3.733156 1 C s
72 -3.177100 3 C s 322 -2.942807 13 H s
302 2.341624 11 H s 132 2.329817 5 C py
225 2.339727 8 C s 102 2.031992 4 C px
312 1.867145 12 H s 103 -1.825767 4 C py
Vector 47 Occ=0.000000D+00 E= 1.880630D-02
MO Center= 4.9D-01, 3.0D-01, -1.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.497728 1 C s 130 -2.333069 5 C s
322 1.148184 13 H s 103 1.052923 4 C py
74 -0.874908 3 C py 162 -0.859469 6 C pz
161 -0.798962 6 C py 132 -0.720258 5 C py
302 -0.640086 11 H s 17 0.625950 1 C pz
Vector 48 Occ=0.000000D+00 E= 2.410935D-02
MO Center= -4.9D-01, 7.3D-01, -3.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.633784 3 C s 14 -7.737938 1 C s
103 -4.013008 4 C py 332 3.920979 14 H s
322 -3.572435 13 H s 132 3.502085 5 C py
160 3.369153 6 C px 312 -2.943854 12 H s
15 -2.770107 1 C px 73 -2.642077 3 C px
Vector 49 Occ=0.000000D+00 E= 3.221752D-02
MO Center= -9.5D-01, 1.4D+00, 3.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 5.013155 11 H s 312 -4.424116 12 H s
16 -3.418155 1 C py 332 -3.423021 14 H s
15 2.822110 1 C px 45 2.590052 2 C py
160 -2.373836 6 C px 103 2.355148 4 C py
322 2.279828 13 H s 132 -2.007502 5 C py
Vector 50 Occ=0.000000D+00 E= 4.175026D-02
MO Center= -3.2D-01, -1.8D-01, -5.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.004302 3 C s 130 -5.969288 5 C s
102 -2.589323 4 C px 132 2.587063 5 C py
15 -2.570132 1 C px 14 -2.265897 1 C s
196 2.218985 7 Cl s 161 -2.121348 6 C py
322 1.706137 13 H s 73 -1.467163 3 C px
Vector 51 Occ=0.000000D+00 E= 4.594776D-02
MO Center= 1.2D-01, 4.9D-01, 4.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.873330 7 Cl s 312 -4.048358 12 H s
132 3.618762 5 C py 130 -3.522272 5 C s
45 2.725038 2 C py 131 2.408957 5 C px
322 1.963921 13 H s 159 -1.753458 6 C s
302 1.755032 11 H s 44 1.558995 2 C px
Vector 52 Occ=0.000000D+00 E= 6.162343D-02
MO Center= -4.3D-01, -6.1D-02, -3.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.810562 3 C s 312 -3.564958 12 H s
196 -2.961122 7 Cl s 16 -2.841940 1 C py
130 -2.819844 5 C s 45 2.784726 2 C py
302 2.708495 11 H s 132 -2.590575 5 C py
14 -2.210286 1 C s 342 2.187302 15 H s
Vector 53 Occ=0.000000D+00 E= 7.190533D-02
MO Center= 5.9D-01, 9.1D-01, 2.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.391411 3 C s 225 -7.638732 8 C s
132 -5.747835 5 C py 196 -5.633819 7 Cl s
159 4.980564 6 C s 131 -3.791342 5 C px
130 -2.999475 5 C s 302 2.720032 11 H s
226 2.706243 8 C px 74 -2.045814 3 C py
Vector 54 Occ=0.000000D+00 E= 7.354104D-02
MO Center= 2.0D-01, 2.2D-01, 3.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.141130 3 C s 225 -7.093630 8 C s
159 6.243547 6 C s 196 -5.246961 7 Cl s
14 -4.764869 1 C s 132 -3.766584 5 C py
131 -3.381219 5 C px 43 -3.001020 2 C s
226 2.944749 8 C px 15 2.796316 1 C px
Vector 55 Occ=0.000000D+00 E= 7.844680D-02
MO Center= -2.8D-01, -1.9D-01, 4.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.163612 3 C s 225 -10.234470 8 C s
159 9.760266 6 C s 43 -7.816065 2 C s
73 6.194021 3 C px 130 -6.059194 5 C s
16 5.261940 1 C py 102 -4.351934 4 C px
132 4.124864 5 C py 14 -3.849767 1 C s
Vector 56 Occ=0.000000D+00 E= 8.381598D-02
MO Center= 1.4D-01, 1.4D+00, 3.1D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 12.390518 8 C s 72 -10.066224 3 C s
14 9.662840 1 C s 43 9.676641 2 C s
159 -8.124178 6 C s 161 -7.269567 6 C py
15 -4.722665 1 C px 312 -4.478094 12 H s
16 -4.003733 1 C py 73 -3.893825 3 C px
Vector 57 Occ=0.000000D+00 E= 9.365966D-02
MO Center= 4.4D-01, 2.0D-01, -2.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -15.061374 5 C s 72 13.870459 3 C s
225 -13.674628 8 C s 159 9.137388 6 C s
14 6.660861 1 C s 73 5.694607 3 C px
312 -5.352099 12 H s 44 4.908586 2 C px
102 -4.649339 4 C px 45 4.405643 2 C py
Vector 58 Occ=0.000000D+00 E= 9.758899D-02
MO Center= -6.3D-03, 7.7D-01, -1.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 9.928112 8 C s 72 -8.016612 3 C s
159 -7.612297 6 C s 226 -4.994893 8 C px
16 -4.700279 1 C py 302 4.691077 11 H s
44 -4.258274 2 C px 131 3.930414 5 C px
161 -3.239989 6 C py 101 -3.062263 4 C s
Vector 59 Occ=0.000000D+00 E= 1.014912D-01
MO Center= -1.8D+00, 1.9D+00, 1.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 -8.112905 11 H s 16 7.398692 1 C py
132 6.030036 5 C py 130 5.902704 5 C s
14 -5.805401 1 C s 225 5.593879 8 C s
74 5.054939 3 C py 73 -4.968629 3 C px
15 -4.716763 1 C px 44 -4.043162 2 C px
Vector 60 Occ=0.000000D+00 E= 1.103014D-01
MO Center= -4.8D-01, 1.4D+00, -2.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.857331 3 C s 130 -19.982781 5 C s
225 -9.096120 8 C s 312 -8.524500 12 H s
196 7.928057 7 Cl s 45 7.457974 2 C py
160 6.870243 6 C px 132 5.827651 5 C py
332 5.465910 14 H s 159 5.322817 6 C s
Vector 61 Occ=0.000000D+00 E= 1.117203D-01
MO Center= -7.9D-01, -1.4D-01, -4.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.687815 3 C s 130 -11.963067 5 C s
225 -8.677120 8 C s 159 5.285167 6 C s
160 4.518810 6 C px 332 4.280445 14 H s
226 3.216833 8 C px 103 -2.808309 4 C py
73 2.742480 3 C px 43 -2.458252 2 C s
Vector 62 Occ=0.000000D+00 E= 1.184151D-01
MO Center= -6.6D-01, 4.0D-02, 1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.892291 1 C s 225 -4.272903 8 C s
196 -3.728319 7 Cl s 132 -3.606570 5 C py
159 3.302688 6 C s 73 2.913856 3 C px
162 2.879330 6 C pz 72 -2.680937 3 C s
15 2.603112 1 C px 44 2.477632 2 C px
Vector 63 Occ=0.000000D+00 E= 1.212962D-01
MO Center= -2.4D+00, -3.3D-02, -4.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 33.562282 1 C s 72 -20.779432 3 C s
130 -15.511812 5 C s 131 11.371885 5 C px
160 -10.777057 6 C px 161 -9.780709 6 C py
332 -9.527996 14 H s 44 8.876113 2 C px
15 7.690651 1 C px 196 7.523387 7 Cl s
Vector 64 Occ=0.000000D+00 E= 1.223823D-01
MO Center= -2.4D-01, -5.3D-01, 3.5D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.120132 3 C s 196 7.701698 7 Cl s
14 -7.298447 1 C s 132 7.100051 5 C py
225 6.807347 8 C s 130 -5.868414 5 C s
44 -5.629229 2 C px 159 -4.990138 6 C s
103 -4.475738 4 C py 73 -3.863049 3 C px
Vector 65 Occ=0.000000D+00 E= 1.250572D-01
MO Center= -7.4D-01, -3.9D-01, -5.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.231337 5 C s 225 5.044436 8 C s
14 -4.532102 1 C s 160 -4.067887 6 C px
72 -4.030290 3 C s 159 -2.424990 6 C s
332 -2.387458 14 H s 75 -2.211586 3 C pz
44 -2.148563 2 C px 228 1.865297 8 C pz
Vector 66 Occ=0.000000D+00 E= 1.280230D-01
MO Center= -4.6D-01, -4.0D-01, 3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 5.522291 4 C py 14 -4.307096 1 C s
130 3.933425 5 C s 322 3.767072 13 H s
225 -3.279815 8 C s 75 3.015883 3 C pz
196 -2.917772 7 Cl s 132 -2.834127 5 C py
161 2.829538 6 C py 102 -2.716228 4 C px
Vector 67 Occ=0.000000D+00 E= 1.325900D-01
MO Center= 4.0D-01, -1.2D+00, -8.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.537449 1 C s 103 11.688350 4 C py
72 -11.508420 3 C s 322 10.991176 13 H s
130 -10.581937 5 C s 132 -7.905479 5 C py
225 -6.427329 8 C s 44 6.019056 2 C px
74 -5.979986 3 C py 73 5.925780 3 C px
Vector 68 Occ=0.000000D+00 E= 1.469755D-01
MO Center= 6.0D-01, 5.8D-01, -2.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.846160 5 C s 312 9.049152 12 H s
16 7.999720 1 C py 45 -7.642496 2 C py
43 -7.165574 2 C s 161 6.836451 6 C py
302 -5.775745 11 H s 72 -5.163280 3 C s
227 4.936856 8 C py 14 -4.829268 1 C s
Vector 69 Occ=0.000000D+00 E= 1.562001D-01
MO Center= -1.3D-01, 4.7D-01, 1.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.328082 5 C s 72 -21.367517 3 C s
15 10.368475 1 C px 103 7.872192 4 C py
161 7.370863 6 C py 196 -6.925662 7 Cl s
302 5.612253 11 H s 160 -5.506655 6 C px
102 4.824426 4 C px 73 4.770233 3 C px
Vector 70 Occ=0.000000D+00 E= 1.594825D-01
MO Center= -3.7D-01, 1.5D-01, 1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.932964 3 C s 225 -15.324731 8 C s
159 11.757442 6 C s 14 -9.332257 1 C s
161 8.838189 6 C py 15 8.343512 1 C px
43 -5.545250 2 C s 302 5.414144 11 H s
226 5.155731 8 C px 312 -4.542391 12 H s
Vector 71 Occ=0.000000D+00 E= 1.630952D-01
MO Center= -1.3D-01, 1.1D+00, 2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.077011 5 C s 16 14.576289 1 C py
14 -11.976245 1 C s 43 -10.528156 2 C s
45 -9.366499 2 C py 159 8.951340 6 C s
161 8.994402 6 C py 102 7.940735 4 C px
225 -7.724816 8 C s 302 -6.347539 11 H s
Vector 72 Occ=0.000000D+00 E= 1.716222D-01
MO Center= -7.1D-01, 1.4D-01, -1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -28.075816 5 C s 14 26.065139 1 C s
225 -16.896941 8 C s 161 -11.678786 6 C py
159 11.280380 6 C s 44 10.181815 2 C px
73 7.990935 3 C px 131 7.778773 5 C px
196 6.969317 7 Cl s 72 5.933786 3 C s
Vector 73 Occ=0.000000D+00 E= 1.772829D-01
MO Center= -1.8D-01, 7.3D-01, -4.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 34.076136 5 C s 72 -18.548636 3 C s
161 11.536459 6 C py 14 -10.494994 1 C s
102 10.349665 4 C px 15 9.891919 1 C px
16 7.655857 1 C py 75 6.897577 3 C pz
46 -5.927905 2 C pz 159 5.854695 6 C s
Vector 74 Occ=0.000000D+00 E= 1.813999D-01
MO Center= -4.0D-01, -4.1D-02, 1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.438233 5 C s 72 -19.191026 3 C s
133 7.605602 5 C pz 161 7.540432 6 C py
102 6.985992 4 C px 14 -6.019352 1 C s
16 5.244115 1 C py 15 4.919122 1 C px
162 -4.745855 6 C pz 74 4.605194 3 C py
Vector 75 Occ=0.000000D+00 E= 1.932158D-01
MO Center= -3.0D-01, 1.2D+00, 1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 53.334547 3 C s 14 -38.925934 1 C s
130 -17.485687 5 C s 44 -15.689890 2 C px
132 14.107240 5 C py 102 -13.717385 4 C px
103 -12.056333 4 C py 45 9.788272 2 C py
196 9.819770 7 Cl s 15 -6.762328 1 C px
Vector 76 Occ=0.000000D+00 E= 1.981969D-01
MO Center= -2.8D-02, 4.7D-01, -6.9D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 61.008409 3 C s 14 -36.573539 1 C s
131 -19.552137 5 C px 196 -16.624046 7 Cl s
225 -16.648941 8 C s 44 -11.879541 2 C px
130 -11.720694 5 C s 159 9.366840 6 C s
160 8.944034 6 C px 103 -8.585782 4 C py
Vector 77 Occ=0.000000D+00 E= 2.005329D-01
MO Center= -3.6D-01, 3.0D-01, 4.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 44.205168 1 C s 130 -27.974748 5 C s
132 -24.407837 5 C py 196 -17.592103 7 Cl s
225 -15.894260 8 C s 73 15.080165 3 C px
74 -11.651202 3 C py 161 -10.592223 6 C py
159 9.801943 6 C s 16 -9.201402 1 C py
Vector 78 Occ=0.000000D+00 E= 2.076582D-01
MO Center= 1.2D+00, 7.5D-01, 7.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.527806 1 C s 43 15.124177 2 C s
159 -12.616796 6 C s 225 12.637040 8 C s
161 -12.165852 6 C py 130 -11.011655 5 C s
15 -9.839320 1 C px 16 -9.088774 1 C py
72 -8.334774 3 C s 73 -6.556756 3 C px
Vector 79 Occ=0.000000D+00 E= 2.152726D-01
MO Center= -7.1D-01, 6.8D-01, -4.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 34.152549 3 C s 130 -31.917354 5 C s
15 -24.694948 1 C px 43 24.565029 2 C s
159 -24.652572 6 C s 73 -21.642549 3 C px
225 15.970656 8 C s 161 -13.969115 6 C py
45 13.524761 2 C py 16 -12.797222 1 C py
Vector 80 Occ=0.000000D+00 E= 2.363123D-01
MO Center= 6.0D-01, 1.2D+00, -1.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 53.379829 8 C s 72 -47.282074 3 C s
159 -45.420662 6 C s 43 24.091498 2 C s
73 -20.859591 3 C px 16 -16.085950 1 C py
44 -15.962334 2 C px 15 -13.627393 1 C px
130 12.988244 5 C s 226 -12.774186 8 C px
Vector 81 Occ=0.000000D+00 E= 2.435862D-01
MO Center= -7.4D-01, 3.2D-01, 7.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.968543 1 C s 72 -22.398010 3 C s
43 22.161618 2 C s 161 -21.177730 6 C py
196 -19.627031 7 Cl s 225 16.543594 8 C s
159 -14.105281 6 C s 132 -12.677479 5 C py
16 -11.032824 1 C py 15 -10.281071 1 C px
Vector 82 Occ=0.000000D+00 E= 2.469875D-01
MO Center= 4.1D-02, 2.3D-01, -8.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 44.705875 8 C s 130 40.028098 5 C s
159 -34.907496 6 C s 72 -33.783389 3 C s
73 -23.337615 3 C px 43 21.615649 2 C s
14 -17.991403 1 C s 196 -17.222085 7 Cl s
44 -15.746712 2 C px 15 -15.388534 1 C px
Vector 83 Occ=0.000000D+00 E= 2.541030D-01
MO Center= -2.3D-01, 3.2D-01, 1.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 22.040174 8 C s 159 -19.340517 6 C s
130 -16.519798 5 C s 161 -15.647186 6 C py
14 14.874015 1 C s 72 -13.427824 3 C s
15 -12.554238 1 C px 43 12.573881 2 C s
131 10.072656 5 C px 102 -7.203418 4 C px
Vector 84 Occ=0.000000D+00 E= 2.612941D-01
MO Center= -1.3D-01, 7.0D-02, -1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 38.784243 5 C s 72 -24.208967 3 C s
15 13.193197 1 C px 161 11.710473 6 C py
14 -10.999353 1 C s 102 10.320764 4 C px
160 -8.808863 6 C px 159 8.174652 6 C s
43 -7.086322 2 C s 16 6.969693 1 C py
Vector 85 Occ=0.000000D+00 E= 2.638960D-01
MO Center= -1.4D-01, 7.7D-01, -3.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.495877 3 C s 14 -30.968110 1 C s
130 -18.430172 5 C s 103 -15.144504 4 C py
45 15.022927 2 C py 44 -14.308914 2 C px
15 -13.594172 1 C px 131 -12.098200 5 C px
16 -11.479541 1 C py 43 11.081045 2 C s
Vector 86 Occ=0.000000D+00 E= 2.719625D-01
MO Center= 1.8D+00, 8.5D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -24.736089 8 C s 14 23.977608 1 C s
159 22.949527 6 C s 44 18.247143 2 C px
73 18.144534 3 C px 43 -16.921004 2 C s
72 -15.733830 3 C s 15 15.576850 1 C px
196 10.873476 7 Cl s 131 7.154378 5 C px
Vector 87 Occ=0.000000D+00 E= 2.849787D-01
MO Center= 2.2D+00, 5.1D-02, -7.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.325667 6 C s 15 11.795532 1 C px
225 -11.527021 8 C s 44 9.114069 2 C px
43 -7.776901 2 C s 73 6.787028 3 C px
196 6.727986 7 Cl s 161 6.665691 6 C py
72 -6.328389 3 C s 130 6.065685 5 C s
Vector 88 Occ=0.000000D+00 E= 2.932018D-01
MO Center= 4.4D-01, 7.1D-01, 1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -51.319275 3 C s 14 47.420406 1 C s
44 16.670505 2 C px 131 14.222257 5 C px
103 12.924161 4 C py 161 -10.204550 6 C py
160 -9.983828 6 C px 102 9.296507 4 C px
74 -9.030360 3 C py 15 8.260222 1 C px
Vector 89 Occ=0.000000D+00 E= 2.969758D-01
MO Center= 1.7D+00, 1.0D+00, 6.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.853582 1 C py 225 -11.425637 8 C s
45 -10.730256 2 C py 72 -9.392110 3 C s
130 9.325516 5 C s 159 8.670461 6 C s
44 8.125013 2 C px 14 7.816636 1 C s
43 -7.620147 2 C s 302 -7.249004 11 H s
Vector 90 Occ=0.000000D+00 E= 3.056229D-01
MO Center= 2.5D+00, 8.8D-01, -2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.046261 3 C s 130 -15.101411 5 C s
14 -13.982510 1 C s 45 10.225590 2 C py
44 -8.364789 2 C px 131 -7.590923 5 C px
160 6.993359 6 C px 74 -6.776648 3 C py
227 6.498158 8 C py 15 -6.262347 1 C px
Vector 91 Occ=0.000000D+00 E= 3.105806D-01
MO Center= 1.6D+00, 1.2D-01, -2.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 22.251002 5 C s 72 -18.130100 3 C s
16 8.827983 1 C py 73 -8.755255 3 C px
102 7.272191 4 C px 45 -6.352940 2 C py
302 -4.878061 11 H s 196 -4.792773 7 Cl s
44 4.752004 2 C px 103 4.531542 4 C py
Vector 92 Occ=0.000000D+00 E= 3.149002D-01
MO Center= 1.7D-02, 2.9D-01, 2.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 21.878245 8 C s 44 -17.159266 2 C px
159 -16.646243 6 C s 43 13.520946 2 C s
14 -13.019698 1 C s 103 -12.003063 4 C py
73 -11.904706 3 C px 196 -11.338887 7 Cl s
160 -7.821458 6 C px 72 7.658438 3 C s
Vector 93 Occ=0.000000D+00 E= 3.236766D-01
MO Center= 1.1D-01, 1.5D-01, -2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 23.710218 5 C s 225 -16.408211 8 C s
72 -15.492231 3 C s 43 -14.166450 2 C s
159 13.821318 6 C s 102 13.424048 4 C px
44 12.990113 2 C px 16 12.384001 1 C py
160 10.636119 6 C px 161 10.433596 6 C py
Vector 94 Occ=0.000000D+00 E= 3.362293D-01
MO Center= 1.4D+00, 1.2D+00, 1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.282131 3 C s 130 -16.445910 5 C s
159 11.988189 6 C s 73 11.818792 3 C px
225 -11.552379 8 C s 283 -11.112688 10 O s
16 9.214390 1 C py 132 8.969943 5 C py
102 -8.759416 4 C px 160 8.764714 6 C px
Vector 95 Occ=0.000000D+00 E= 3.452218D-01
MO Center= 6.5D-01, -1.1D-01, -3.1D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 28.732692 1 C s 130 -24.969758 5 C s
225 -19.660767 8 C s 73 15.711787 3 C px
159 14.962891 6 C s 102 -13.217617 4 C px
15 12.058923 1 C px 44 11.269528 2 C px
131 10.953726 5 C px 74 -10.108044 3 C py
Vector 96 Occ=0.000000D+00 E= 3.634223D-01
MO Center= 9.9D-01, 2.2D-02, -1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.125496 6 C s 43 -7.331911 2 C s
15 6.726809 1 C px 225 -6.533880 8 C s
73 6.397334 3 C px 161 5.924698 6 C py
283 -5.721662 10 O s 254 5.638127 9 O s
39 -5.427323 2 C s 102 -5.447254 4 C px
Vector 97 Occ=0.000000D+00 E= 3.833262D-01
MO Center= 3.0D-01, -2.5D-01, -4.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.174582 3 C s 130 -18.453506 5 C s
15 -11.584374 1 C px 14 -9.843224 1 C s
102 -8.073908 4 C px 44 -8.002708 2 C px
103 -7.372475 4 C py 43 6.812585 2 C s
159 -5.436058 6 C s 73 -5.361608 3 C px
Vector 98 Occ=0.000000D+00 E= 4.000733D-01
MO Center= -2.9D-01, 7.3D-01, 1.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.427168 1 C s 73 11.342166 3 C px
159 7.031002 6 C s 72 -6.881295 3 C s
132 -6.538238 5 C py 283 -6.550497 10 O s
225 -6.472790 8 C s 39 5.833296 2 C s
15 5.668961 1 C px 44 4.426921 2 C px
Vector 99 Occ=0.000000D+00 E= 4.078051D-01
MO Center= -6.6D-01, -5.2D-01, 6.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.241711 3 C s 130 -15.052724 5 C s
225 -13.666315 8 C s 159 9.559704 6 C s
102 -7.580120 4 C px 73 5.631602 3 C px
39 -4.390274 2 C s 43 -4.131120 2 C s
227 -3.778517 8 C py 103 -3.650497 4 C py
Vector 100 Occ=0.000000D+00 E= 4.144546D-01
MO Center= 2.0D-02, -1.6D-01, -8.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.602184 3 C s 130 -18.481195 5 C s
102 -6.657837 4 C px 225 -4.940193 8 C s
16 -4.648580 1 C py 45 4.466912 2 C py
126 4.075764 5 C s 97 3.603458 4 C s
10 -3.319654 1 C s 68 3.290102 3 C s
Vector 101 Occ=0.000000D+00 E= 4.161020D-01
MO Center= -8.7D-01, -1.1D+00, -2.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 5.037532 9 O s 74 4.830242 3 C py
16 4.655757 1 C py 126 -4.636404 5 C s
130 4.550581 5 C s 102 -4.470274 4 C px
221 -3.680264 8 C s 14 -3.041740 1 C s
39 2.968070 2 C s 97 2.935478 4 C s
Vector 102 Occ=0.000000D+00 E= 4.273416D-01
MO Center= -7.6D-01, -5.8D-02, -9.9D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -16.782611 3 C s 14 16.146498 1 C s
225 13.504401 8 C s 43 10.106849 2 C s
159 -9.812640 6 C s 161 -8.029866 6 C py
16 -6.447358 1 C py 160 -6.055340 6 C px
97 5.190647 4 C s 332 -4.555958 14 H s
Vector 103 Occ=0.000000D+00 E= 4.377851D-01
MO Center= -5.6D-01, -7.0D-01, -9.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.702601 3 C s 159 6.338156 6 C s
102 -6.036761 4 C px 103 -5.109181 4 C py
73 4.995457 3 C px 225 -4.532485 8 C s
196 -4.483442 7 Cl s 227 -3.589765 8 C py
70 3.457678 3 C py 130 -3.152848 5 C s
Vector 104 Occ=0.000000D+00 E= 4.416605D-01
MO Center= -1.4D+00, -1.2D+00, -2.6D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.839099 3 C s 130 -4.725063 5 C s
126 3.120148 5 C s 44 -3.091101 2 C px
14 -2.996358 1 C s 254 -2.880029 9 O s
10 2.591345 1 C s 103 -2.295914 4 C py
45 2.138776 2 C py 131 -1.927583 5 C px
Vector 105 Occ=0.000000D+00 E= 4.442352D-01
MO Center= -1.3D+00, -1.3D+00, 1.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.361120 3 C s 225 -10.035188 8 C s
159 9.527591 6 C s 43 -7.581880 2 C s
73 7.281777 3 C px 14 -4.579081 1 C s
161 4.382436 6 C py 103 -3.891036 4 C py
15 3.839298 1 C px 102 -3.642566 4 C px
Vector 106 Occ=0.000000D+00 E= 4.551701D-01
MO Center= -7.1D-01, 8.8D-01, 6.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.975353 3 C s 73 -13.756042 3 C px
43 11.848837 2 C s 159 -11.209677 6 C s
14 -10.138116 1 C s 15 -7.510999 1 C px
225 7.461755 8 C s 45 7.231686 2 C py
130 -6.310294 5 C s 39 -5.995417 2 C s
Vector 107 Occ=0.000000D+00 E= 4.635447D-01
MO Center= -6.5D-01, -7.9D-01, 1.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.046576 5 C s 72 -15.355119 3 C s
97 11.102271 4 C s 196 -9.983917 7 Cl s
14 -8.985863 1 C s 132 -8.577300 5 C py
161 8.328455 6 C py 131 -7.296892 5 C px
102 7.226077 4 C px 103 7.195658 4 C py
Vector 108 Occ=0.000000D+00 E= 4.721960D-01
MO Center= -8.7D-01, 1.6D-01, -2.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.329854 3 C s 130 -17.413079 5 C s
225 -9.214483 8 C s 14 -7.706840 1 C s
102 -7.646864 4 C px 159 7.487734 6 C s
155 -6.426215 6 C s 103 -5.772956 4 C py
196 5.486204 7 Cl s 10 5.335922 1 C s
Vector 109 Occ=0.000000D+00 E= 4.835587D-01
MO Center= -1.1D+00, -1.2D-01, 1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 17.186478 5 C s 132 9.095500 5 C py
72 -8.894758 3 C s 14 -8.085207 1 C s
196 8.068566 7 Cl s 15 7.278844 1 C px
159 7.166426 6 C s 161 7.005141 6 C py
10 6.743558 1 C s 43 -6.484796 2 C s
Vector 110 Occ=0.000000D+00 E= 4.878563D-01
MO Center= -4.5D-01, -1.3D-01, 9.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.263442 1 C s 130 -6.266573 5 C s
102 -5.333770 4 C px 10 -4.765030 1 C s
73 4.368311 3 C px 97 4.099994 4 C s
321 3.849062 13 H s 99 3.460737 4 C py
40 -3.397129 2 C px 45 -3.295794 2 C py
Vector 111 Occ=0.000000D+00 E= 4.972804D-01
MO Center= 1.3D-01, 6.6D-01, 3.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.841275 3 C s 225 -17.916849 8 C s
159 15.046242 6 C s 221 -14.609133 8 C s
43 -11.328477 2 C s 130 -10.778272 5 C s
73 7.918359 3 C px 16 7.280412 1 C py
39 6.162092 2 C s 102 -5.838087 4 C px
Vector 112 Occ=0.000000D+00 E= 5.034254D-01
MO Center= -6.5D-01, 1.1D+00, 1.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.047626 3 C s 130 -17.681783 5 C s
225 -16.653786 8 C s 159 10.320824 6 C s
221 -8.265927 8 C s 131 -5.960881 5 C px
283 5.463243 10 O s 102 -5.178578 4 C px
132 -4.285173 5 C py 160 4.032645 6 C px
Vector 113 Occ=0.000000D+00 E= 5.184116D-01
MO Center= -1.8D-01, 4.3D-01, 3.5D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.245782 3 C s 130 -16.297872 5 C s
225 -15.847115 8 C s 159 9.509323 6 C s
131 -5.932486 5 C px 68 -5.203505 3 C s
196 -4.706579 7 Cl s 102 -4.622654 4 C px
126 4.617103 5 C s 226 4.516787 8 C px
Vector 114 Occ=0.000000D+00 E= 5.268334D-01
MO Center= -9.7D-01, -8.3D-01, 5.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.406656 3 C s 130 -22.304716 5 C s
196 -20.042178 7 Cl s 132 -16.903491 5 C py
126 12.084742 5 C s 131 -9.949032 5 C px
225 -9.732847 8 C s 43 6.994403 2 C s
16 -6.946285 1 C py 102 -6.184848 4 C px
Vector 115 Occ=0.000000D+00 E= 5.375572D-01
MO Center= 1.9D-01, 9.6D-01, 1.4D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 8.483900 8 C s 196 -7.926497 7 Cl s
159 -7.349904 6 C s 132 -5.883369 5 C py
44 -5.785752 2 C px 43 5.511641 2 C s
341 5.186618 15 H s 72 -5.001330 3 C s
283 -4.152648 10 O s 221 3.764486 8 C s
Vector 116 Occ=0.000000D+00 E= 5.506192D-01
MO Center= 3.9D-02, 3.8D-01, -3.7D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 11.659461 8 C s 72 -10.558134 3 C s
159 -8.746595 6 C s 132 5.354919 5 C py
155 -5.108665 6 C s 43 4.536839 2 C s
196 4.424071 7 Cl s 73 -4.335203 3 C px
221 4.068212 8 C s 97 3.932067 4 C s
Vector 117 Occ=0.000000D+00 E= 5.622448D-01
MO Center= 3.7D-01, 1.7D-01, -5.4D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.005032 3 C s 14 -12.185414 1 C s
68 -10.580584 3 C s 225 -10.313182 8 C s
130 -8.650126 5 C s 159 7.358323 6 C s
39 5.959307 2 C s 43 -5.470438 2 C s
131 -4.482990 5 C px 102 -4.443133 4 C px
Vector 118 Occ=0.000000D+00 E= 5.751807D-01
MO Center= -9.3D-02, 3.1D-01, 1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.529511 3 C s 130 -15.593903 5 C s
10 10.305156 1 C s 15 -9.487876 1 C px
102 -8.568162 4 C px 45 8.266464 2 C py
14 -8.105324 1 C s 159 -7.359090 6 C s
155 -7.261997 6 C s 44 -7.082067 2 C px
Vector 119 Occ=0.000000D+00 E= 5.796874D-01
MO Center= -5.3D-01, 5.8D-01, 1.1D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 5.992389 8 C s 130 5.422016 5 C s
14 -5.135391 1 C s 16 3.694407 1 C py
10 3.671694 1 C s 68 -3.080928 3 C s
102 2.463921 4 C px 161 2.343461 6 C py
43 -2.015848 2 C s 132 2.006151 5 C py
Vector 120 Occ=0.000000D+00 E= 5.877020D-01
MO Center= -1.3D-01, 8.8D-01, 1.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.033372 5 C s 39 -13.813707 2 C s
196 -11.004757 7 Cl s 10 10.109690 1 C s
68 8.658797 3 C s 72 -5.902462 3 C s
132 -5.912292 5 C py 14 -5.784140 1 C s
221 -5.685624 8 C s 161 4.849250 6 C py
Vector 121 Occ=0.000000D+00 E= 5.964810D-01
MO Center= -4.6D-01, 1.3D+00, -2.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 10.010504 1 C py 221 8.213973 8 C s
44 8.094495 2 C px 10 7.810857 1 C s
14 6.761437 1 C s 196 6.465061 7 Cl s
132 6.354365 5 C py 72 -5.989028 3 C s
301 -5.954903 11 H s 302 -4.942176 11 H s
Vector 122 Occ=0.000000D+00 E= 6.027900D-01
MO Center= -1.4D-01, 1.1D+00, -2.8D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 27.342560 3 C s 14 -22.740549 1 C s
225 -10.337577 8 C s 161 9.971474 6 C py
159 9.148281 6 C s 10 8.610593 1 C s
131 -7.689512 5 C px 43 -6.684641 2 C s
155 -6.229356 6 C s 39 -5.207987 2 C s
Vector 123 Occ=0.000000D+00 E= 6.111951D-01
MO Center= -8.6D-01, 8.5D-01, 4.0D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.389126 5 C s 14 -10.928579 1 C s
16 8.656678 1 C py 43 -7.203206 2 C s
155 -7.122132 6 C s 45 -6.349315 2 C py
132 6.023166 5 C py 39 5.785176 2 C s
159 5.803224 6 C s 15 5.655616 1 C px
Vector 124 Occ=0.000000D+00 E= 6.188131D-01
MO Center= -2.0D-02, 4.0D-01, 1.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.057929 3 C s 225 -7.381794 8 C s
159 7.321077 6 C s 155 -7.062038 6 C s
39 6.195895 2 C s 102 -5.338547 4 C px
73 5.298646 3 C px 126 4.947655 5 C s
16 4.871964 1 C py 97 -4.847991 4 C s
Vector 125 Occ=0.000000D+00 E= 6.291606D-01
MO Center= 6.3D-01, 9.9D-01, -2.8D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 10.387721 1 C px 225 -9.487528 8 C s
159 9.113769 6 C s 43 -7.546860 2 C s
73 7.345657 3 C px 221 -5.983996 8 C s
45 -5.782050 2 C py 126 5.767782 5 C s
14 5.458292 1 C s 72 -5.114881 3 C s
Vector 126 Occ=0.000000D+00 E= 6.342478D-01
MO Center= -7.1D-01, -3.4D-01, 4.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 18.099904 7 Cl s 130 16.750528 5 C s
132 14.197206 5 C py 72 -12.619977 3 C s
14 -11.830627 1 C s 43 -9.784794 2 C s
161 8.751237 6 C py 221 8.586964 8 C s
16 7.255136 1 C py 180 -7.281348 7 Cl s
Vector 127 Occ=0.000000D+00 E= 6.410718D-01
MO Center= -1.0D+00, -4.5D-01, 1.7D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 21.283060 8 C s 130 20.601508 5 C s
159 -16.037021 6 C s 14 -14.063199 1 C s
73 -13.239063 3 C px 126 -13.068867 5 C s
196 -12.410160 7 Cl s 72 -11.180106 3 C s
43 10.671792 2 C s 155 10.292270 6 C s
Vector 128 Occ=0.000000D+00 E= 6.460981D-01
MO Center= -8.1D-01, 4.3D-01, 2.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.651365 3 C s 196 -5.890278 7 Cl s
14 -5.648694 1 C s 130 -5.453797 5 C s
225 -5.271174 8 C s 102 -4.458688 4 C px
68 -4.298586 3 C s 221 4.274844 8 C s
159 4.213996 6 C s 131 -3.628816 5 C px
Vector 129 Occ=0.000000D+00 E= 6.511294D-01
MO Center= -1.0D+00, 5.0D-01, -3.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 40.767310 3 C s 14 -21.526106 1 C s
130 -14.245261 5 C s 160 14.020839 6 C px
225 -11.135665 8 C s 45 9.793608 2 C py
131 -9.637213 5 C px 155 -9.247181 6 C s
103 -7.635086 4 C py 68 -7.038856 3 C s
Vector 130 Occ=0.000000D+00 E= 6.618944D-01
MO Center= -5.5D-01, 7.2D-01, -6.2D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 20.450644 8 C s 159 -17.807150 6 C s
73 -13.203683 3 C px 72 -12.371932 3 C s
43 10.496059 2 C s 15 -9.458896 1 C px
44 -6.836610 2 C px 130 6.733913 5 C s
155 6.219109 6 C s 161 -5.862712 6 C py
Vector 131 Occ=0.000000D+00 E= 6.669099D-01
MO Center= -1.6D-01, -4.9D-01, -7.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 34.954206 1 C s 72 -22.326227 3 C s
103 15.416296 4 C py 130 -14.326513 5 C s
132 -12.282507 5 C py 74 -11.028253 3 C py
16 -10.898556 1 C py 131 9.787767 5 C px
160 -9.298444 6 C px 161 -8.579936 6 C py
Vector 132 Occ=0.000000D+00 E= 6.842151D-01
MO Center= 2.9D-01, 3.4D-01, 5.7D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.768493 4 C s 221 7.998760 8 C s
10 -7.101084 1 C s 72 6.773283 3 C s
155 -5.638512 6 C s 225 -5.565587 8 C s
73 4.882469 3 C px 159 4.855448 6 C s
160 4.863584 6 C px 130 -4.597523 5 C s
Vector 133 Occ=0.000000D+00 E= 6.847612D-01
MO Center= -2.5D-01, 3.9D-01, -4.9D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.501071 5 C s 196 -10.826661 7 Cl s
221 8.924623 8 C s 225 8.416847 8 C s
45 -8.329370 2 C py 159 -6.703216 6 C s
68 -6.235828 3 C s 102 6.002553 4 C px
43 5.915548 2 C s 312 5.901032 12 H s
Vector 134 Occ=0.000000D+00 E= 7.030395D-01
MO Center= 1.5D-01, 2.4D-01, -7.3D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.635602 1 C s 225 -7.857057 8 C s
44 7.319368 2 C px 221 -6.656119 8 C s
72 -6.178275 3 C s 159 6.022042 6 C s
254 5.992862 9 O s 68 5.432991 3 C s
126 -4.977589 5 C s 39 -4.169909 2 C s
Vector 135 Occ=0.000000D+00 E= 7.242376D-01
MO Center= -3.9D-02, 3.1D-01, -4.6D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -11.911612 3 C s 14 10.912036 1 C s
97 -10.101471 4 C s 225 -9.659585 8 C s
44 8.197524 2 C px 15 7.344834 1 C px
159 7.169058 6 C s 196 6.852231 7 Cl s
68 6.795486 3 C s 155 -5.856939 6 C s
Vector 136 Occ=0.000000D+00 E= 7.262340D-01
MO Center= 7.0D-01, 5.8D-01, -9.2D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.188996 3 C s 39 9.155169 2 C s
130 -8.379153 5 C s 69 7.718669 3 C px
222 7.469695 8 C px 221 -5.143364 8 C s
68 4.459550 3 C s 41 -3.587528 2 C py
14 -3.156025 1 C s 155 3.091856 6 C s
Vector 137 Occ=0.000000D+00 E= 7.352481D-01
MO Center= -2.4D-01, 2.7D-01, -9.6D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.815403 1 C s 126 7.824633 5 C s
97 -7.274216 4 C s 130 -6.708917 5 C s
16 -5.607399 1 C py 72 -5.429834 3 C s
68 5.229806 3 C s 74 -5.103236 3 C py
155 -4.795190 6 C s 223 -3.915026 8 C py
Vector 138 Occ=0.000000D+00 E= 7.441001D-01
MO Center= -5.8D-01, 6.2D-01, 5.5D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.479917 5 C s 97 -11.122378 4 C s
225 9.378000 8 C s 16 -9.063550 1 C py
43 8.086452 2 C s 159 -7.988174 6 C s
155 -7.745794 6 C s 39 -7.226915 2 C s
68 7.098425 3 C s 10 6.550178 1 C s
Vector 139 Occ=0.000000D+00 E= 7.682569D-01
MO Center= -5.7D-01, 1.0D-01, -4.7D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.929326 5 C s 10 6.803119 1 C s
68 6.280497 3 C s 155 -5.792261 6 C s
97 -4.995457 4 C s 39 -4.288055 2 C s
221 -3.790192 8 C s 72 3.125515 3 C s
160 -3.010190 6 C px 14 -2.856337 1 C s
Vector 140 Occ=0.000000D+00 E= 7.794439D-01
MO Center= 1.9D-01, 5.7D-01, 1.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.371020 1 C s 130 -11.281383 5 C s
70 -9.753838 3 C py 39 9.304178 2 C s
157 6.653799 6 C py 72 -5.736090 3 C s
99 -5.699720 4 C py 127 -5.716076 5 C px
97 -5.660504 4 C s 161 -5.525326 6 C py
Vector 141 Occ=0.000000D+00 E= 8.004436D-01
MO Center= -1.7D-01, 3.6D-01, -8.7D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.311253 3 C s 159 -7.964141 6 C s
225 7.915883 8 C s 43 7.032884 2 C s
221 -6.348461 8 C s 39 -6.175730 2 C s
15 -6.048331 1 C px 130 -6.073626 5 C s
44 -6.024443 2 C px 73 -5.758676 3 C px
Vector 142 Occ=0.000000D+00 E= 8.275966D-01
MO Center= 6.4D-01, 1.0D+00, 2.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.316694 3 C s 39 6.427785 2 C s
10 -6.200566 1 C s 97 -5.566972 4 C s
223 4.940936 8 C py 40 -4.726298 2 C px
283 -4.044669 10 O s 11 -3.697832 1 C px
250 3.516685 9 O s 221 -3.254868 8 C s
Vector 143 Occ=0.000000D+00 E= 8.402474D-01
MO Center= 4.5D-01, 6.5D-01, 7.2D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 8.035388 3 C py 39 -7.195172 2 C s
68 6.892300 3 C s 98 5.732331 4 C px
127 4.699439 5 C px 40 -4.377942 2 C px
128 -3.456307 5 C py 157 -3.359632 6 C py
41 2.725569 2 C py 126 2.616340 5 C s
Vector 144 Occ=0.000000D+00 E= 8.558727D-01
MO Center= 2.0D-02, 4.4D-01, 1.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.453984 3 C s 72 10.014940 3 C s
221 -6.408154 8 C s 97 -5.076593 4 C s
130 -5.070978 5 C s 283 5.040197 10 O s
196 -4.668754 7 Cl s 70 -4.204172 3 C py
156 3.920370 6 C px 132 -3.879408 5 C py
Vector 145 Occ=0.000000D+00 E= 8.769374D-01
MO Center= 5.3D-01, 5.5D-01, 1.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 8.289585 3 C py 223 -6.411810 8 C py
40 -5.803622 2 C px 68 5.668098 3 C s
39 -5.496745 2 C s 69 -5.060230 3 C px
127 4.725148 5 C px 130 4.491992 5 C s
283 4.442214 10 O s 155 4.412909 6 C s
Vector 146 Occ=0.000000D+00 E= 8.859636D-01
MO Center= -3.6D-02, 3.6D-01, -1.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.196946 3 C s 97 -8.859507 4 C s
225 -8.590122 8 C s 159 7.993516 6 C s
70 -6.835351 3 C py 99 -5.223247 4 C py
72 4.696572 3 C s 44 4.263712 2 C px
223 4.202182 8 C py 73 3.736298 3 C px
Vector 147 Occ=0.000000D+00 E= 9.043145D-01
MO Center= -5.3D-01, -2.6D-01, 8.6D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 -8.624279 5 C px 97 8.484568 4 C s
155 -7.417267 6 C s 159 4.833743 6 C s
225 -4.582119 8 C s 180 -4.327326 7 Cl s
15 3.274153 1 C px 43 -3.237860 2 C s
73 3.085352 3 C px 40 -3.038714 2 C px
Vector 148 Occ=0.000000D+00 E= 9.161993D-01
MO Center= -9.9D-01, -5.1D-01, 7.7D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 8.251389 7 Cl s 225 -6.692977 8 C s
39 -6.276040 2 C s 159 5.649508 6 C s
155 -5.124781 6 C s 72 4.189240 3 C s
41 3.951617 2 C py 126 3.896953 5 C s
70 3.571846 3 C py 14 3.471775 1 C s
Vector 149 Occ=0.000000D+00 E= 9.501110D-01
MO Center= 2.6D-01, 2.3D-01, 9.5D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.773520 4 C s 70 7.155727 3 C py
221 5.028698 8 C s 39 -4.904446 2 C s
128 4.149030 5 C py 180 4.128352 7 Cl s
127 -3.884751 5 C px 69 -3.021485 3 C px
223 -2.661278 8 C py 254 -2.606242 9 O s
Vector 150 Occ=0.000000D+00 E= 9.582694D-01
MO Center= 3.8D-01, 3.0D-01, -7.0D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.322556 4 C s 70 8.876498 3 C py
72 7.477661 3 C s 221 -6.239246 8 C s
283 5.976455 10 O s 130 -5.361440 5 C s
126 -5.030519 5 C s 10 -4.635740 1 C s
223 -4.462523 8 C py 68 -4.350466 3 C s
Vector 151 Occ=0.000000D+00 E= 9.825817D-01
MO Center= -7.5D-01, 5.4D-01, -1.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.882400 4 C s 39 -8.391386 2 C s
10 6.067793 1 C s 130 -5.461998 5 C s
70 5.337897 3 C py 155 -5.165427 6 C s
127 -4.809246 5 C px 99 4.678923 4 C py
12 -4.313268 1 C py 41 3.495645 2 C py
Vector 152 Occ=0.000000D+00 E= 9.878605D-01
MO Center= 5.5D-01, 6.3D-01, 1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.475582 2 C s 128 5.704864 5 C py
180 5.730123 7 Cl s 130 5.123237 5 C s
97 -4.368891 4 C s 222 -4.249899 8 C px
250 4.042596 9 O s 99 -3.718804 4 C py
225 3.640943 8 C s 72 -3.067567 3 C s
Vector 153 Occ=0.000000D+00 E= 1.005437D+00
MO Center= -2.3D-02, 5.9D-01, 2.6D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.957867 1 C s 39 -8.877814 2 C s
155 -8.273922 6 C s 97 5.288620 4 C s
68 5.023319 3 C s 14 4.885761 1 C s
12 -4.658342 1 C py 130 -4.632222 5 C s
127 -4.585191 5 C px 41 4.069292 2 C py
Vector 154 Occ=0.000000D+00 E= 1.015783D+00
MO Center= 1.1D+00, 8.9D-01, 1.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.114495 6 C s 69 -3.770865 3 C px
10 -3.645727 1 C s 128 -3.501346 5 C py
283 3.428628 10 O s 156 3.091549 6 C px
159 -2.884093 6 C s 126 -2.589820 5 C s
180 -2.391716 7 Cl s 73 -2.244726 3 C px
Vector 155 Occ=0.000000D+00 E= 1.029099D+00
MO Center= -2.3D-01, 6.5D-01, -6.6D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.192806 1 C s 14 4.764303 1 C s
127 -3.937307 5 C px 97 3.709469 4 C s
132 -3.610190 5 C py 196 -3.512215 7 Cl s
155 -3.270371 6 C s 68 3.021537 3 C s
12 -2.921536 1 C py 98 -2.884092 4 C px
Vector 156 Occ=0.000000D+00 E= 1.046724D+00
MO Center= -4.5D-02, 5.8D-01, 1.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.902789 6 C s 221 6.841270 8 C s
69 -6.636919 3 C px 130 4.953170 5 C s
97 -4.490095 4 C s 156 4.495627 6 C px
10 -3.996305 1 C s 128 -3.650303 5 C py
102 3.452392 4 C px 11 -2.815430 1 C px
Vector 157 Occ=0.000000D+00 E= 1.052818D+00
MO Center= -6.8D-02, 3.5D-01, -8.8D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 9.282788 8 C s 69 -8.152857 3 C px
155 4.817422 6 C s 97 -4.780934 4 C s
98 3.533912 4 C px 225 3.367431 8 C s
159 -3.002935 6 C s 128 -2.933961 5 C py
222 -2.894942 8 C px 14 -2.843127 1 C s
Vector 158 Occ=0.000000D+00 E= 1.073826D+00
MO Center= 1.3D+00, 8.6D-01, 5.1D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 8.394208 10 O s 250 5.183199 9 O s
73 4.963475 3 C px 14 4.836440 1 C s
283 -4.482548 10 O s 221 -4.189526 8 C s
68 4.144447 3 C s 280 -2.773922 10 O px
72 -2.692266 3 C s 340 -2.464762 15 H s
Vector 159 Occ=0.000000D+00 E= 1.076210D+00
MO Center= 1.4D+00, 7.0D-01, 1.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.617574 2 C s 72 12.429137 3 C s
10 -10.870028 1 C s 155 9.182478 6 C s
14 -7.486371 1 C s 68 -6.506503 3 C s
44 -5.719992 2 C px 130 -5.137104 5 C s
41 -4.983241 2 C py 126 -4.943802 5 C s
Vector 160 Occ=0.000000D+00 E= 1.083243D+00
MO Center= -7.9D-02, 1.3D+00, -2.8D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -9.753376 8 C s 72 9.662886 3 C s
39 -8.402984 2 C s 159 7.518250 6 C s
70 6.276748 3 C py 130 -5.900937 5 C s
10 5.835538 1 C s 73 5.470850 3 C px
97 5.269665 4 C s 43 -4.290533 2 C s
Vector 161 Occ=0.000000D+00 E= 1.096953D+00
MO Center= 1.2D+00, 8.5D-01, 1.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.000560 3 C s 130 -8.837469 5 C s
68 7.498329 3 C s 97 7.414393 4 C s
39 -5.795887 2 C s 70 5.249727 3 C py
102 -5.009463 4 C px 126 -4.901120 5 C s
40 -4.473360 2 C px 127 -4.395116 5 C px
Vector 162 Occ=0.000000D+00 E= 1.114106D+00
MO Center= 1.1D+00, 2.6D-01, -2.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 18.222262 6 C s 39 16.680097 2 C s
10 -14.274390 1 C s 72 13.987998 3 C s
68 -11.880426 3 C s 130 -11.841541 5 C s
225 -10.566237 8 C s 69 8.437773 3 C px
159 8.374481 6 C s 126 -7.431405 5 C s
Vector 163 Occ=0.000000D+00 E= 1.132682D+00
MO Center= 1.2D+00, 7.5D-01, -4.0D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -8.843792 8 C s 72 8.042449 3 C s
279 -7.328849 10 O s 130 -7.109708 5 C s
159 6.056066 6 C s 126 -5.417105 5 C s
10 -5.173831 1 C s 39 4.619986 2 C s
221 4.082570 8 C s 155 3.285055 6 C s
Vector 164 Occ=0.000000D+00 E= 1.140208D+00
MO Center= 1.0D+00, 5.2D-01, -2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 17.704152 4 C s 126 -12.862641 5 C s
10 -11.566436 1 C s 68 -11.161641 3 C s
72 -8.532780 3 C s 155 8.388139 6 C s
98 -5.434455 4 C px 99 5.427784 4 C py
39 5.135848 2 C s 127 -4.799882 5 C px
Vector 165 Occ=0.000000D+00 E= 1.154643D+00
MO Center= 7.9D-01, 6.3D-01, 9.0D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -29.559156 4 C s 10 27.005640 1 C s
126 19.088992 5 C s 39 -18.791079 2 C s
68 18.664768 3 C s 155 -18.572462 6 C s
14 -12.219793 1 C s 69 -10.529952 3 C px
99 -10.089002 4 C py 12 -9.372686 1 C py
Vector 166 Occ=0.000000D+00 E= 1.163283D+00
MO Center= 9.6D-02, 4.6D-01, -1.8D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 32.237675 2 C s 155 30.535874 6 C s
68 -29.843456 3 C s 97 29.038682 4 C s
126 -27.955042 5 C s 10 -23.942354 1 C s
69 19.521038 3 C px 41 -13.901545 2 C py
99 13.726254 4 C py 156 13.157764 6 C px
Vector 167 Occ=0.000000D+00 E= 1.166923D+00
MO Center= 1.3D+00, 5.4D-02, -1.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.685380 3 C s 221 7.734869 8 C s
10 7.541703 1 C s 69 -6.159353 3 C px
39 -5.534000 2 C s 97 -5.339479 4 C s
130 -5.128017 5 C s 157 -3.703105 6 C py
68 -3.282807 3 C s 14 -3.196527 1 C s
Vector 168 Occ=0.000000D+00 E= 1.172770D+00
MO Center= 2.2D-01, 6.6D-01, 2.8D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 21.525401 5 C s 39 -18.244315 2 C s
68 14.322161 3 C s 97 -13.146944 4 C s
10 10.488040 1 C s 155 -10.340013 6 C s
98 9.511762 4 C px 72 7.430289 3 C s
127 6.834246 5 C px 156 -6.583341 6 C px
Vector 169 Occ=0.000000D+00 E= 1.192479D+00
MO Center= 3.9D-01, 1.2D-01, -1.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.638667 3 C s 130 -14.343800 5 C s
39 -9.772188 2 C s 221 -8.996275 8 C s
126 8.281562 5 C s 68 8.094463 3 C s
225 -5.383861 8 C s 132 -5.287852 5 C py
250 5.150428 9 O s 41 4.635718 2 C py
Vector 170 Occ=0.000000D+00 E= 1.204245D+00
MO Center= 6.7D-01, 8.0D-01, -1.8D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.371903 3 C s 10 15.109092 1 C s
155 -14.670418 6 C s 221 -11.298001 8 C s
222 7.841490 8 C px 159 6.560990 6 C s
43 -6.451373 2 C s 73 6.371691 3 C px
156 -6.309880 6 C px 69 6.068993 3 C px
Vector 171 Occ=0.000000D+00 E= 1.229394D+00
MO Center= 5.1D-01, 8.8D-01, -8.8D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.259588 3 C s 14 -11.784213 1 C s
225 -10.985533 8 C s 131 -7.319836 5 C px
130 -6.865652 5 C s 10 6.690160 1 C s
159 5.980699 6 C s 221 -4.988142 8 C s
68 -4.473835 3 C s 250 -4.177363 9 O s
Vector 172 Occ=0.000000D+00 E= 1.238244D+00
MO Center= 1.5D+00, 2.0D-01, -1.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.717435 3 C s 126 10.942388 5 C s
155 -9.176014 6 C s 10 7.665527 1 C s
14 -7.604586 1 C s 69 -6.955183 3 C px
130 -6.248312 5 C s 44 -5.699814 2 C px
97 -5.567681 4 C s 98 5.447308 4 C px
Vector 173 Occ=0.000000D+00 E= 1.249445D+00
MO Center= 3.5D-01, 5.8D-01, -1.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.760136 3 C s 130 -10.364830 5 C s
126 9.708970 5 C s 221 -8.704689 8 C s
11 5.798170 1 C px 157 4.666672 6 C py
40 4.526154 2 C px 15 -4.130392 1 C px
98 4.049023 4 C px 43 3.883208 2 C s
Vector 174 Occ=0.000000D+00 E= 1.271982D+00
MO Center= -4.3D-01, 9.6D-01, 1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.337168 3 C s 159 10.798434 6 C s
11 -10.235809 1 C px 40 -9.469666 2 C px
225 -9.115820 8 C s 39 8.735896 2 C s
43 -8.636665 2 C s 15 7.783151 1 C px
130 7.247780 5 C s 155 -6.331842 6 C s
Vector 175 Occ=0.000000D+00 E= 1.286677D+00
MO Center= -4.4D-01, 7.5D-01, 1.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -8.892903 8 C s 39 8.140593 2 C s
10 -7.362141 1 C s 225 -6.553102 8 C s
69 6.372934 3 C px 159 6.234036 6 C s
126 6.091654 5 C s 14 4.999463 1 C s
73 4.129418 3 C px 222 4.142134 8 C px
Vector 176 Occ=0.000000D+00 E= 1.292797D+00
MO Center= -6.8D-01, 5.4D-01, -2.8D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.836760 3 C s 130 -11.728933 5 C s
126 11.224705 5 C s 225 -8.867995 8 C s
159 5.185147 6 C s 68 -4.859482 3 C s
97 -4.317853 4 C s 155 -4.002077 6 C s
102 -3.395674 4 C px 122 -3.212238 5 C s
Vector 177 Occ=0.000000D+00 E= 1.304831D+00
MO Center= 3.6D-01, 6.1D-01, -1.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.161490 3 C s 155 -9.717530 6 C s
221 -9.031087 8 C s 68 -7.866852 3 C s
159 7.326922 6 C s 225 -6.956829 8 C s
39 6.711866 2 C s 130 -6.182296 5 C s
250 6.035957 9 O s 14 -5.849395 1 C s
Vector 178 Occ=0.000000D+00 E= 1.317425D+00
MO Center= -7.7D-01, 1.1D+00, 3.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 14.465001 1 C s 14 -10.489934 1 C s
72 7.694752 3 C s 157 -6.941519 6 C py
221 -4.810550 8 C s 126 -4.735588 5 C s
97 -4.517864 4 C s 12 -4.461891 1 C py
130 3.944101 5 C s 127 3.872315 5 C px
Vector 179 Occ=0.000000D+00 E= 1.333723D+00
MO Center= -3.2D-01, 7.3D-01, 2.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 14.549154 3 C s 72 -9.148177 3 C s
10 -8.551505 1 C s 14 6.667538 1 C s
225 5.314510 8 C s 157 5.138627 6 C py
99 -4.429632 4 C py 126 4.441213 5 C s
159 -4.413170 6 C s 97 -3.910973 4 C s
Vector 180 Occ=0.000000D+00 E= 1.341315D+00
MO Center= -6.6D-01, 1.4D-01, -1.6D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.303038 4 C s 126 -11.126266 5 C s
132 -4.932172 5 C py 196 -4.842565 7 Cl s
68 4.559110 3 C s 98 -4.452993 4 C px
127 -4.322668 5 C px 72 3.855108 3 C s
39 -3.787474 2 C s 128 -3.757748 5 C py
Vector 181 Occ=0.000000D+00 E= 1.348220D+00
MO Center= -4.0D-01, 3.0D-01, 4.4D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.349378 4 C s 132 -6.741566 5 C py
196 -6.253202 7 Cl s 68 -3.951369 3 C s
72 3.841870 3 C s 73 3.507277 3 C px
126 3.497305 5 C s 225 -3.471206 8 C s
99 3.093673 4 C py 16 -2.908783 1 C py
Vector 182 Occ=0.000000D+00 E= 1.351603D+00
MO Center= -4.1D-01, 4.1D-01, 9.5D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 18.691370 5 C s 97 -8.077931 4 C s
225 -7.934463 8 C s 72 7.334098 3 C s
68 -6.200605 3 C s 39 5.237475 2 C s
98 4.953150 4 C px 127 4.643682 5 C px
132 -4.037439 5 C py 130 -3.986303 5 C s
Vector 183 Occ=0.000000D+00 E= 1.367750D+00
MO Center= -2.0D-01, 5.8D-01, 8.6D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.480208 4 C s 68 -8.162267 3 C s
225 -6.951977 8 C s 159 5.564265 6 C s
127 -4.858464 5 C px 155 -4.764592 6 C s
10 4.443152 1 C s 43 -3.957384 2 C s
73 3.711863 3 C px 126 -3.534542 5 C s
Vector 184 Occ=0.000000D+00 E= 1.388267D+00
MO Center= -2.2D-01, 5.6D-01, -1.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.713775 2 C s 68 -10.765176 3 C s
155 10.537101 6 C s 14 8.985527 1 C s
126 -6.896845 5 C s 221 5.717881 8 C s
69 4.756536 3 C px 103 4.543740 4 C py
130 -3.958746 5 C s 321 3.880220 13 H s
Vector 185 Occ=0.000000D+00 E= 1.395087D+00
MO Center= -3.6D-01, 9.5D-01, -1.5D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 16.630290 4 C s 39 -10.524527 2 C s
68 -9.270110 3 C s 155 -8.693431 6 C s
10 7.220711 1 C s 221 6.344115 8 C s
127 -6.018978 5 C px 69 5.595675 3 C px
15 4.745001 1 C px 250 -4.748674 9 O s
Vector 186 Occ=0.000000D+00 E= 1.415421D+00
MO Center= 5.5D-01, 7.0D-01, 1.4D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 9.705869 2 C px 11 9.213904 1 C px
39 -8.817907 2 C s 70 -8.573922 3 C py
157 8.352983 6 C py 127 -8.075147 5 C px
98 -6.545142 4 C px 221 -6.205555 8 C s
10 6.053018 1 C s 68 5.372344 3 C s
Vector 187 Occ=0.000000D+00 E= 1.424840D+00
MO Center= -3.5D-01, 1.2D+00, 2.3D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 24.106982 6 C s 126 -18.816476 5 C s
10 -16.944183 1 C s 130 12.679332 5 C s
68 -12.363465 3 C s 97 11.110750 4 C s
72 -10.872446 3 C s 156 6.269130 6 C px
45 -6.070425 2 C py 12 5.952551 1 C py
Vector 188 Occ=0.000000D+00 E= 1.446220D+00
MO Center= -2.8D-01, 6.5D-01, 7.8D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -20.406443 3 C s 39 19.742599 2 C s
97 16.850852 4 C s 72 13.258894 3 C s
10 -13.137267 1 C s 126 -12.028655 5 C s
130 -8.337310 5 C s 221 7.319838 8 C s
159 6.125889 6 C s 225 -5.926211 8 C s
Vector 189 Occ=0.000000D+00 E= 1.458184D+00
MO Center= 6.8D-01, 4.3D-01, 3.4D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 20.256410 3 C py 39 -15.218314 2 C s
97 13.679978 4 C s 99 10.509803 4 C py
126 -9.179472 5 C s 40 -8.053719 2 C px
41 7.872819 2 C py 98 7.854554 4 C px
157 -7.655858 6 C py 155 6.987775 6 C s
Vector 190 Occ=0.000000D+00 E= 1.475281D+00
MO Center= 8.6D-01, 4.9D-01, -1.6D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.199554 3 C s 225 -10.065662 8 C s
155 -8.338037 6 C s 159 6.864692 6 C s
130 -6.162126 5 C s 68 -5.829583 3 C s
221 -5.484627 8 C s 43 -4.788828 2 C s
250 -4.264761 9 O s 235 4.200498 8 C dxx
Vector 191 Occ=0.000000D+00 E= 1.504845D+00
MO Center= 4.9D-02, 4.2D-01, 2.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -21.223931 4 C s 68 20.577207 3 C s
126 18.554840 5 C s 39 -17.342514 2 C s
155 -16.482551 6 C s 10 16.390013 1 C s
14 4.881399 1 C s 156 -4.156014 6 C px
128 4.082446 5 C py 222 3.742144 8 C px
Vector 192 Occ=0.000000D+00 E= 1.519148D+00
MO Center= -4.6D-01, 5.9D-01, -1.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.122877 1 C s 155 -11.168222 6 C s
39 -10.604642 2 C s 126 8.292022 5 C s
97 -8.083083 4 C s 72 7.501999 3 C s
68 7.463180 3 C s 14 -4.808532 1 C s
98 4.378715 4 C px 127 3.601511 5 C px
Vector 193 Occ=0.000000D+00 E= 1.528432D+00
MO Center= -8.9D-01, 9.7D-01, 1.3D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.119458 1 C s 97 -13.918514 4 C s
130 -11.858849 5 C s 72 -10.976220 3 C s
10 -9.518581 1 C s 16 -9.243965 1 C py
103 7.584817 4 C py 74 -7.475501 3 C py
132 -7.030997 5 C py 68 6.673715 3 C s
Vector 194 Occ=0.000000D+00 E= 1.580286D+00
MO Center= 1.5D+00, 1.8D-01, -2.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.446659 3 C s 39 -10.387011 2 C s
14 -8.096934 1 C s 10 7.369539 1 C s
126 6.006101 5 C s 221 -5.883684 8 C s
130 5.794170 5 C s 97 -5.383601 4 C s
99 -4.721836 4 C py 155 -3.814512 6 C s
Vector 195 Occ=0.000000D+00 E= 1.593306D+00
MO Center= 1.2D+00, 1.1D+00, 1.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 7.936140 8 C s 72 -5.873313 3 C s
130 5.542636 5 C s 283 -4.890551 10 O s
68 -4.692744 3 C s 225 4.162530 8 C s
69 3.743833 3 C px 235 -3.674212 8 C dxx
217 -3.513167 8 C s 41 -3.051744 2 C py
Vector 196 Occ=0.000000D+00 E= 1.651506D+00
MO Center= 3.7D-01, 5.8D-01, -2.9D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.793337 3 C s 130 -10.060309 5 C s
225 -5.565205 8 C s 70 5.193241 3 C py
160 4.917253 6 C px 45 4.443881 2 C py
102 -3.432217 4 C px 159 3.246287 6 C s
97 3.220992 4 C s 99 3.003345 4 C py
Vector 197 Occ=0.000000D+00 E= 1.659751D+00
MO Center= 5.8D-01, 9.7D-01, -4.8D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.736074 2 C s 10 -6.404911 1 C s
68 -5.738101 3 C s 72 -4.135283 3 C s
69 3.679597 3 C px 155 3.280402 6 C s
41 -3.202192 2 C py 97 2.989150 4 C s
126 -2.981035 5 C s 86 2.467522 3 C dyz
Vector 198 Occ=0.000000D+00 E= 1.671260D+00
MO Center= 4.9D-01, 4.5D-01, -6.3D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.566745 3 C s 130 -10.360538 5 C s
221 -4.560333 8 C s 70 -4.248456 3 C py
40 4.218889 2 C px 45 4.038076 2 C py
98 -3.806539 4 C px 157 3.427330 6 C py
180 3.345260 7 Cl s 160 3.273250 6 C px
Vector 199 Occ=0.000000D+00 E= 1.696420D+00
MO Center= -3.3D-01, 1.9D-01, 1.4D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.577403 3 C s 14 -9.146707 1 C s
155 -6.896397 6 C s 68 6.426419 3 C s
103 -4.955117 4 C py 225 -4.604858 8 C s
99 -4.393881 4 C py 126 4.202085 5 C s
161 3.929925 6 C py 321 -3.875061 13 H s
Vector 200 Occ=0.000000D+00 E= 1.755550D+00
MO Center= 1.2D+00, 9.5D-01, 1.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.969582 2 C s 68 -6.328290 3 C s
10 -4.492335 1 C s 155 4.441692 6 C s
72 3.797665 3 C s 196 -3.574285 7 Cl s
97 3.352964 4 C s 126 -3.148353 5 C s
41 -2.980277 2 C py 43 2.919621 2 C s
Vector 201 Occ=0.000000D+00 E= 1.793052D+00
MO Center= -1.5D+00, -1.7D+00, 3.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -14.704059 7 Cl s 180 14.549634 7 Cl s
97 8.911785 4 C s 155 7.695653 6 C s
132 -7.352056 5 C py 126 -7.167469 5 C s
43 5.923858 2 C s 209 -4.921021 7 Cl dyy
206 -4.591424 7 Cl dxx 211 -4.553066 7 Cl dzz
Vector 202 Occ=0.000000D+00 E= 1.827295D+00
MO Center= -3.6D-01, -9.3D-02, 6.2D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.845759 3 C s 14 -3.764101 1 C s
68 -3.554897 3 C s 170 -3.388948 6 C dxy
97 2.801465 4 C s 141 2.704553 5 C dxy
112 2.657987 4 C dxy 127 -2.460574 5 C px
69 2.141231 3 C px 40 2.074927 2 C px
Vector 203 Occ=0.000000D+00 E= 1.867930D+00
MO Center= 2.3D+00, 1.6D-01, -1.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 2.946440 8 C dxx 180 2.636079 7 Cl s
250 -2.587994 9 O s 217 2.198533 8 C s
14 2.164143 1 C s 238 2.112942 8 C dyy
155 2.095527 6 C s 82 -2.073733 3 C dxx
127 2.035210 5 C px 97 -1.776447 4 C s
Vector 204 Occ=0.000000D+00 E= 1.911891D+00
MO Center= 7.2D-02, 5.0D-01, 4.9D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.496317 3 C py 10 5.072198 1 C s
155 -4.643773 6 C s 39 -3.816229 2 C s
97 3.768287 4 C s 12 -3.550915 1 C py
157 -3.437610 6 C py 83 3.361974 3 C dxy
99 2.693481 4 C py 170 2.536400 6 C dxy
Vector 205 Occ=0.000000D+00 E= 1.960223D+00
MO Center= -4.0D-01, 8.0D-01, 4.3D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.119028 2 C s 27 -3.820546 1 C dyy
320 -3.693105 13 H s 114 3.319326 4 C dyy
169 3.322578 6 C dxx 225 3.273551 8 C s
10 -3.239301 1 C s 159 -3.132247 6 C s
330 -3.129727 14 H s 11 -3.085760 1 C px
Vector 206 Occ=0.000000D+00 E= 1.975973D+00
MO Center= -5.1D-01, 4.7D-01, -8.8D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 5.366209 7 Cl s 10 5.133266 1 C s
25 4.974114 1 C dxy 54 4.676627 2 C dxy
14 4.323644 1 C s 180 -4.183349 7 Cl s
72 -3.893878 3 C s 39 -3.641369 2 C s
170 3.248640 6 C dxy 131 2.439992 5 C px
Vector 207 Occ=0.000000D+00 E= 1.987917D+00
MO Center= -7.8D-01, 4.2D-02, 1.9D-04, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.011202 1 C s 196 -6.234712 7 Cl s
97 -5.385923 4 C s 155 -5.289252 6 C s
320 5.261256 13 H s 180 5.179668 7 Cl s
126 5.086783 5 C s 169 -4.853657 6 C dxx
72 4.534989 3 C s 112 4.259068 4 C dxy
Vector 208 Occ=0.000000D+00 E= 2.021453D+00
MO Center= 3.7D-01, 3.0D-03, -3.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 4.399053 5 C dxy 112 4.097369 4 C dxy
72 3.327884 3 C s 111 -3.240007 4 C dxx
320 3.230980 13 H s 85 3.130999 3 C dyy
169 -2.902799 6 C dxx 68 2.878308 3 C s
330 2.853627 14 H s 25 -2.599911 1 C dxy
Vector 209 Occ=0.000000D+00 E= 2.034016D+00
MO Center= 1.8D+00, 7.8D-01, 5.2D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.892589 3 C s 97 -4.132768 4 C s
196 -3.491785 7 Cl s 126 3.420100 5 C s
180 3.345680 7 Cl s 155 -2.770812 6 C s
128 2.511441 5 C py 225 2.495638 8 C s
159 -2.413643 6 C s 43 2.204383 2 C s
Vector 210 Occ=0.000000D+00 E= 2.103036D+00
MO Center= -3.1D-01, 2.6D-01, 7.4D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.406238 5 C s 155 -7.607584 6 C s
10 7.449646 1 C s 97 -6.226554 4 C s
39 -5.855711 2 C s 141 -5.791329 5 C dxy
72 5.445964 3 C s 35 -5.169620 2 C s
156 -5.147044 6 C px 330 -4.902582 14 H s
Vector 211 Occ=0.000000D+00 E= 2.149043D+00
MO Center= 1.3D+00, 6.3D-01, 1.3D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.473005 3 C s 54 5.113542 2 C dxy
82 -4.474053 3 C dxx 310 -4.489712 12 H s
39 -4.244216 2 C s 112 -4.167308 4 C dxy
221 -3.521934 8 C s 25 3.379197 1 C dxy
320 -3.358455 13 H s 56 3.193815 2 C dyy
Vector 212 Occ=0.000000D+00 E= 2.204889D+00
MO Center= 6.9D-01, 4.6D-01, -6.2D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.790631 3 C s 112 6.188738 4 C dxy
85 -5.541952 3 C dyy 6 -4.892560 1 C s
53 4.286025 2 C dxx 151 4.195920 6 C s
225 -4.092925 8 C s 39 3.945613 2 C s
320 3.900337 13 H s 172 3.867538 6 C dyy
Vector 213 Occ=0.000000D+00 E= 2.256010D+00
MO Center= -1.1D-01, 7.6D-01, 3.4D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 11.217423 1 C dxy 300 10.950676 11 H s
10 9.263069 1 C s 54 8.290584 2 C dxy
310 -8.095691 12 H s 27 -7.591389 1 C dyy
169 7.286289 6 C dxx 330 -7.140372 14 H s
39 -6.945037 2 C s 6 -6.306449 1 C s
Vector 214 Occ=0.000000D+00 E= 2.261354D+00
MO Center= -2.0D+00, -2.3D+00, 2.8D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -2.120660 7 Cl pz 189 1.934832 7 Cl pz
195 1.243390 7 Cl pz 72 0.777550 3 C s
183 -0.754648 7 Cl pz 300 0.573263 11 H s
25 0.556661 1 C dxy 10 0.551517 1 C s
199 -0.551239 7 Cl pz 130 -0.507614 5 C s
Vector 215 Occ=0.000000D+00 E= 2.290377D+00
MO Center= 2.3D+00, 1.6D+00, 3.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 7.302206 15 H s 279 -4.560338 10 O s
68 -4.299699 3 C s 69 -3.782665 3 C px
222 -3.772527 8 C px 281 -3.673877 10 O py
280 3.242368 10 O px 14 -2.697488 1 C s
73 -2.254855 3 C px 64 2.240280 3 C s
Vector 216 Occ=0.000000D+00 E= 2.347154D+00
MO Center= -1.7D+00, -2.1D+00, 6.8D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 2.957795 10 O s 202 1.628505 7 Cl dxz
72 1.575158 3 C s 25 -1.200301 1 C dxy
280 -1.157730 10 O px 310 1.155253 12 H s
208 -1.073718 7 Cl dxz 54 -1.068100 2 C dxy
300 -1.053556 11 H s 82 1.022572 3 C dxx
Vector 217 Occ=0.000000D+00 E= 2.363823D+00
MO Center= 8.2D-01, 1.5D-01, 6.6D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 10.006823 10 O s 25 -4.332590 1 C dxy
300 -4.045287 11 H s 310 3.949760 12 H s
280 -3.756881 10 O px 54 -3.635018 2 C dxy
217 -3.403136 8 C s 56 -3.186568 2 C dyy
223 -3.160590 8 C py 82 3.142497 3 C dxx
Vector 218 Occ=0.000000D+00 E= 2.393367D+00
MO Center= -1.1D-01, -8.2D-01, 4.9D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 7.214902 10 O s 39 4.493655 2 C s
10 -4.199378 1 C s 310 4.167992 12 H s
56 -4.099755 2 C dyy 236 -3.313463 8 C dxy
35 -2.996692 2 C s 14 2.845234 1 C s
54 -2.809885 2 C dxy 82 2.808171 3 C dxx
Vector 219 Occ=0.000000D+00 E= 2.414623D+00
MO Center= -1.6D+00, -1.9D+00, 8.9D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -5.424124 5 C s 72 5.013848 3 C s
126 -4.635241 5 C s 39 3.130952 2 C s
98 -2.487384 4 C px 236 -2.123203 8 C dxy
169 -1.894989 6 C dxx 70 -1.874757 3 C py
102 -1.883613 4 C px 300 -1.823853 11 H s
Vector 220 Occ=0.000000D+00 E= 2.453086D+00
MO Center= 2.6D-01, -1.5D-01, 9.8D-03, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
236 5.719620 8 C dxy 83 5.591754 3 C dxy
10 5.318619 1 C s 300 5.027301 11 H s
25 4.926294 1 C dxy 310 -4.596870 12 H s
56 4.571203 2 C dyy 39 -4.547050 2 C s
35 3.705449 2 C s 27 -3.628255 1 C dyy
Vector 221 Occ=0.000000D+00 E= 2.479815D+00
MO Center= -2.0D+00, -2.3D+00, 1.7D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 1.720487 7 Cl dyz 210 -1.516136 7 Cl dyz
202 0.831136 7 Cl dxz 208 -0.732948 7 Cl dxz
144 -0.610621 5 C dyz 72 -0.581834 3 C s
225 0.548373 8 C s 129 0.478481 5 C pz
159 -0.435198 6 C s 236 0.413016 8 C dxy
Vector 222 Occ=0.000000D+00 E= 2.569336D+00
MO Center= 2.6D+00, -8.2D-02, -3.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 11.430390 9 O s 217 -4.611257 8 C s
223 4.442253 8 C py 252 3.931219 9 O py
39 3.847246 2 C s 225 3.711638 8 C s
251 -3.514732 9 O px 238 -3.269225 8 C dyy
72 -3.173977 3 C s 283 -3.168489 10 O s
Vector 223 Occ=0.000000D+00 E= 2.575114D+00
MO Center= 2.3D+00, 8.4D-01, 8.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.843642 3 C s 14 -4.455126 1 C s
130 -4.385649 5 C s 44 -3.720839 2 C px
221 -3.468531 8 C s 250 2.447978 9 O s
102 -2.424770 4 C px 340 -2.334726 15 H s
235 -2.174389 8 C dxx 196 -1.996307 7 Cl s
Vector 224 Occ=0.000000D+00 E= 2.610221D+00
MO Center= -8.3D-01, 8.5D-02, -1.6D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.189090 4 C s 126 -3.114666 5 C s
68 -2.148680 3 C s 72 -2.144672 3 C s
250 1.863623 9 O s 10 -1.611316 1 C s
39 1.610099 2 C s 180 1.488032 7 Cl s
196 1.290607 7 Cl s 169 -1.102735 6 C dxx
Vector 225 Occ=0.000000D+00 E= 2.622119D+00
MO Center= -1.5D+00, -1.7D+00, 1.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -7.313584 6 C s 126 7.221206 5 C s
10 5.672629 1 C s 180 -4.203247 7 Cl s
39 -4.129339 2 C s 68 3.887376 3 C s
97 -3.829207 4 C s 169 3.682098 6 C dxx
330 -3.398445 14 H s 320 -2.734616 13 H s
Vector 226 Occ=0.000000D+00 E= 2.641682D+00
MO Center= -1.5D+00, -1.8D+00, 6.3D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.868729 4 C s 155 -5.817779 6 C s
127 -5.526519 5 C px 39 -3.383258 2 C s
70 3.252782 3 C py 10 3.133100 1 C s
98 -2.531713 4 C px 126 -2.478206 5 C s
112 2.387045 4 C dxy 223 -2.070317 8 C py
Vector 227 Occ=0.000000D+00 E= 2.719372D+00
MO Center= 2.0D+00, 1.4D+00, 2.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.603893 4 C s 279 -2.423898 10 O s
14 -2.261158 1 C s 225 2.223183 8 C s
159 -2.103108 6 C s 44 -2.050588 2 C px
68 -1.814152 3 C s 126 -1.821292 5 C s
235 1.739972 8 C dxx 222 -1.589043 8 C px
Vector 228 Occ=0.000000D+00 E= 2.769979D+00
MO Center= -1.3D+00, 5.4D-01, 1.6D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.237596 1 C pz 125 -1.172210 5 C pz
5 -0.916421 1 C pz 121 0.850887 5 C pz
221 0.819085 8 C s 72 -0.804380 3 C s
173 -0.739464 6 C dyz 133 -0.580661 5 C pz
129 0.499204 5 C pz 39 -0.448926 2 C s
Vector 229 Occ=0.000000D+00 E= 2.788244D+00
MO Center= -1.2D+00, 4.8D-01, 1.4D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.134980 1 C s 154 -1.360316 6 C pz
72 -1.276075 3 C s 150 0.989491 6 C pz
69 0.870649 3 C px 44 0.846082 2 C px
300 0.831994 11 H s 279 0.822601 10 O s
39 0.788510 2 C s 283 -0.781202 10 O s
Vector 230 Occ=0.000000D+00 E= 2.810049D+00
MO Center= -6.9D-01, 5.3D-01, 6.6D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.629809 11 H s 14 3.266157 1 C s
69 2.952968 3 C px 27 -2.473077 1 C dyy
25 2.426426 1 C dxy 130 -2.267751 5 C s
159 2.138955 6 C s 6 -2.078123 1 C s
225 -1.972437 8 C s 141 -1.955055 5 C dxy
Vector 231 Occ=0.000000D+00 E= 2.840001D+00
MO Center= -1.1D-01, 6.6D-01, 1.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 2.452734 11 H s 320 -2.127502 13 H s
159 2.109614 6 C s 69 2.028251 3 C px
112 -1.984721 4 C dxy 97 1.967834 4 C s
221 -1.894269 8 C s 83 -1.680207 3 C dxy
114 1.649726 4 C dyy 16 1.627273 1 C py
Vector 232 Occ=0.000000D+00 E= 2.864792D+00
MO Center= 2.6D-01, 5.7D-01, -2.2D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.203071 3 C s 14 -2.684159 1 C s
97 1.535064 4 C s 221 -1.485164 8 C s
283 1.309597 10 O s 127 -1.181003 5 C px
300 1.010457 11 H s 96 1.000371 4 C pz
320 -1.000337 13 H s 38 -0.968301 2 C pz
Vector 233 Occ=0.000000D+00 E= 2.889461D+00
MO Center= -1.3D-01, 1.7D-01, -2.1D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 2.343635 5 C dxy 310 2.318849 12 H s
180 -2.217558 7 Cl s 191 -1.886052 7 Cl py
169 -1.828784 6 C dxx 143 1.775726 5 C dyy
41 -1.643324 2 C py 330 1.613142 14 H s
128 -1.307301 5 C py 127 -1.219488 5 C px
Vector 234 Occ=0.000000D+00 E= 2.902646D+00
MO Center= 1.9D-01, 1.7D-01, -1.6D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.696789 5 C s 14 -2.961564 1 C s
141 -2.311754 5 C dxy 132 1.860907 5 C py
180 1.844674 7 Cl s 310 -1.728261 12 H s
191 1.699882 7 Cl py 169 1.643237 6 C dxx
161 1.599678 6 C py 330 -1.536867 14 H s
Vector 235 Occ=0.000000D+00 E= 2.992342D+00
MO Center= -9.7D-01, 6.9D-01, 2.1D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 5.383090 14 H s 155 5.066025 6 C s
156 4.648122 6 C px 68 3.891124 3 C s
39 -3.648152 2 C s 69 -3.591052 3 C px
41 3.564228 2 C py 169 -2.949307 6 C dxx
310 -2.904219 12 H s 97 -2.795971 4 C s
Vector 236 Occ=0.000000D+00 E= 3.005166D+00
MO Center= -3.4D-01, -1.4D-01, -2.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.681768 4 C s 320 4.365369 13 H s
99 4.262371 4 C py 10 3.737536 1 C s
39 -3.592785 2 C s 126 -3.485370 5 C s
98 -3.140399 4 C px 93 -2.934594 4 C s
310 -2.920535 12 H s 128 -2.844607 5 C py
Vector 237 Occ=0.000000D+00 E= 3.028860D+00
MO Center= -3.6D-01, 4.1D-01, -5.7D-04, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 3.838504 8 C s 130 3.645058 5 C s
72 -3.480007 3 C s 10 -3.354313 1 C s
159 -3.327521 6 C s 73 -2.764833 3 C px
97 -2.688118 4 C s 102 2.391727 4 C px
320 -2.395534 13 H s 14 -2.293893 1 C s
Vector 238 Occ=0.000000D+00 E= 3.048156D+00
MO Center= -4.1D-01, 5.1D-01, 9.8D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.660039 5 C s 283 -1.623744 10 O s
225 1.610662 8 C s 10 1.486520 1 C s
72 -1.363601 3 C s 221 1.180792 8 C s
155 -1.171614 6 C s 320 1.111795 13 H s
68 -1.025247 3 C s 97 0.942124 4 C s
Vector 239 Occ=0.000000D+00 E= 3.086893D+00
MO Center= -3.3D-01, 6.2D-01, 4.7D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.717524 6 C s 126 -1.414341 5 C s
68 1.176272 3 C s 156 1.136552 6 C px
330 1.101741 14 H s 10 -1.084739 1 C s
128 -0.994205 5 C py 320 0.971430 13 H s
11 -0.887054 1 C px 112 0.880271 4 C dxy
Vector 240 Occ=0.000000D+00 E= 3.123844D+00
MO Center= -6.5D-01, 5.6D-01, 2.9D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 -0.928993 3 C pz 125 -0.916095 5 C pz
38 0.856420 2 C pz 154 0.836950 6 C pz
28 0.799954 1 C dyz 9 -0.767958 1 C pz
96 0.702943 4 C pz 84 0.675486 3 C dxz
57 -0.647826 2 C dyz 171 0.644444 6 C dxz
Vector 241 Occ=0.000000D+00 E= 3.146368D+00
MO Center= 8.7D-01, 6.8D-01, 7.3D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 5.967836 10 O s 126 4.376271 5 C s
39 -4.263700 2 C s 225 3.390740 8 C s
97 -3.141586 4 C s 283 -3.133536 10 O s
68 2.528083 3 C s 10 2.383074 1 C s
159 -2.347260 6 C s 320 -2.307634 13 H s
Vector 242 Occ=0.000000D+00 E= 3.170121D+00
MO Center= 1.7D+00, 5.9D-02, -3.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 8.224453 9 O s 97 -5.813698 4 C s
225 2.989835 8 C s 68 2.894737 3 C s
126 2.887610 5 C s 69 -2.784943 3 C px
279 -2.721725 10 O s 254 -2.641082 9 O s
159 -2.510743 6 C s 267 -2.335792 9 O dyy
Vector 243 Occ=0.000000D+00 E= 3.197243D+00
MO Center= -3.3D-01, 2.9D-01, -1.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.133936 5 C s 97 -3.905242 4 C s
69 -3.057140 3 C px 250 -2.864471 9 O s
99 -2.775713 4 C py 10 2.688105 1 C s
300 -2.602030 11 H s 221 2.464078 8 C s
68 2.236091 3 C s 56 -2.021280 2 C dyy
Vector 244 Occ=0.000000D+00 E= 3.210706D+00
MO Center= 5.9D-01, 6.0D-01, 4.2D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -4.189571 4 C s 72 3.819469 3 C s
10 3.470773 1 C s 279 -3.182492 10 O s
225 -3.046882 8 C s 39 -2.666180 2 C s
283 2.422229 10 O s 155 -2.179115 6 C s
159 2.174314 6 C s 127 2.123532 5 C px
Vector 245 Occ=0.000000D+00 E= 3.222169D+00
MO Center= -5.9D-03, 2.6D-01, -3.1D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.237900 6 C s 130 -4.599221 5 C s
39 4.134537 2 C s 10 -3.306170 1 C s
68 -3.297656 3 C s 97 3.207448 4 C s
72 3.156487 3 C s 250 -2.433437 9 O s
132 -2.412533 5 C py 69 2.110221 3 C px
Vector 246 Occ=0.000000D+00 E= 3.259287D+00
MO Center= -9.3D-03, 5.6D-01, -5.7D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.900146 5 C s 72 -2.516081 3 C s
225 2.457147 8 C s 97 -2.181345 4 C s
10 1.985345 1 C s 159 -1.718718 6 C s
14 -1.658253 1 C s 126 -1.404073 5 C s
279 1.343908 10 O s 157 -1.144529 6 C py
Vector 247 Occ=0.000000D+00 E= 3.287124D+00
MO Center= -1.1D-01, 8.4D-01, 2.8D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.358479 3 C s 10 2.602291 1 C s
97 -2.576224 4 C s 279 1.948436 10 O s
130 1.921831 5 C s 126 -1.746740 5 C s
155 -1.384195 6 C s 99 -1.259153 4 C py
310 -1.261692 12 H s 69 -1.181508 3 C px
Vector 248 Occ=0.000000D+00 E= 3.296611D+00
MO Center= -1.8D-01, 2.8D-01, -3.0D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.381916 1 C s 126 -1.965864 5 C s
279 1.792375 10 O s 130 1.596149 5 C s
97 -1.452148 4 C s 157 -1.369913 6 C py
72 -1.339952 3 C s 250 -1.326674 9 O s
68 1.165252 3 C s 310 -1.146431 12 H s
Vector 249 Occ=0.000000D+00 E= 3.316643D+00
MO Center= -2.4D-01, 4.6D-01, -2.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.325906 1 C s 97 -3.007253 4 C s
68 2.851704 3 C s 72 1.970722 3 C s
221 -1.842283 8 C s 250 -1.820350 9 O s
16 1.581315 1 C py 43 -1.540866 2 C s
225 -1.518137 8 C s 155 -1.474568 6 C s
Vector 250 Occ=0.000000D+00 E= 3.335828D+00
MO Center= -7.1D-01, 5.5D-01, 2.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.429641 4 C s 39 -3.143007 2 C s
10 -2.906321 1 C s 70 2.577739 3 C py
14 2.130712 1 C s 16 -1.892327 1 C py
68 1.616421 3 C s 279 1.536976 10 O s
170 -1.520356 6 C dxy 40 -1.446930 2 C px
Vector 251 Occ=0.000000D+00 E= 3.341446D+00
MO Center= -7.2D-01, 7.5D-01, 1.1D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -6.030637 3 C s 10 5.841855 1 C s
97 -5.727787 4 C s 130 5.722561 5 C s
155 -4.339496 6 C s 156 -2.926179 6 C px
68 2.859212 3 C s 15 2.492593 1 C px
70 -2.274537 3 C py 128 2.247138 5 C py
Vector 252 Occ=0.000000D+00 E= 3.350940D+00
MO Center= -3.9D-01, 5.3D-01, -1.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.316706 1 C s 39 -6.146249 2 C s
72 4.646104 3 C s 68 -4.496389 3 C s
126 4.419145 5 C s 97 -3.941761 4 C s
330 -3.128937 14 H s 11 2.885136 1 C px
40 2.357214 2 C px 6 -2.273124 1 C s
Vector 253 Occ=0.000000D+00 E= 3.367290D+00
MO Center= 2.0D-01, 5.8D-01, -1.8D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.385495 2 C s 68 -7.328304 3 C s
155 6.242236 6 C s 10 -5.768727 1 C s
72 -5.463310 3 C s 126 -4.278702 5 C s
97 3.431192 4 C s 41 -3.258886 2 C py
12 2.819755 1 C py 99 2.731963 4 C py
Vector 254 Occ=0.000000D+00 E= 3.397097D+00
MO Center= -5.6D-01, 7.3D-01, -1.2D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.087071 3 C s 39 -2.681218 2 C s
130 -2.529080 5 C s 41 2.488375 2 C py
69 -2.439966 3 C px 160 2.430249 6 C px
68 2.193740 3 C s 330 2.022035 14 H s
156 1.925067 6 C px 14 -1.745190 1 C s
Vector 255 Occ=0.000000D+00 E= 3.407009D+00
MO Center= -1.5D-01, 3.0D-01, -5.9D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -8.782237 2 C s 10 8.459270 1 C s
155 -8.484455 6 C s 68 6.846721 3 C s
12 -4.513511 1 C py 156 -4.438709 6 C px
126 4.245216 5 C s 221 -4.060094 8 C s
70 3.835301 3 C py 11 2.993072 1 C px
Vector 256 Occ=0.000000D+00 E= 3.430629D+00
MO Center= 2.8D-01, 3.1D-01, 1.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.604413 5 C s 279 -6.164391 10 O s
155 -5.804271 6 C s 97 -5.615601 4 C s
68 4.251676 3 C s 250 3.994153 9 O s
10 3.902793 1 C s 99 -3.473529 4 C py
128 3.436607 5 C py 221 -3.135794 8 C s
Vector 257 Occ=0.000000D+00 E= 3.437523D+00
MO Center= 5.9D-01, 6.8D-01, -2.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.379617 4 C s 39 -3.000197 2 C s
126 -2.911390 5 C s 70 2.074742 3 C py
279 1.846953 10 O s 72 -1.710496 3 C s
10 1.631263 1 C s 99 1.298315 4 C py
237 -1.295216 8 C dxz 130 1.180365 5 C s
Vector 258 Occ=0.000000D+00 E= 3.451199D+00
MO Center= 2.7D-03, 6.1D-01, -4.8D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.490119 1 C s 279 2.160433 10 O s
25 -1.973027 1 C dxy 69 1.752881 3 C px
221 -1.707697 8 C s 54 -1.564698 2 C dxy
130 -1.560900 5 C s 99 1.520743 4 C py
10 -1.444744 1 C s 310 1.359689 12 H s
Vector 259 Occ=0.000000D+00 E= 3.474925D+00
MO Center= -2.4D-01, 1.0D+00, 2.7D-04, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.680469 3 C s 97 -4.670649 4 C s
14 4.544823 1 C s 126 4.427743 5 C s
155 -4.097774 6 C s 72 -3.739233 3 C s
12 -3.527724 1 C py 10 3.253579 1 C s
156 -3.166970 6 C px 70 -2.884582 3 C py
Vector 260 Occ=0.000000D+00 E= 3.502395D+00
MO Center= -4.1D-01, 4.7D-01, 6.5D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.313715 3 C s 155 -6.467583 6 C s
130 -6.195392 5 C s 10 6.104952 1 C s
68 4.625822 3 C s 126 4.372450 5 C s
41 3.547826 2 C py 225 -3.497660 8 C s
97 -3.251956 4 C s 12 -3.039476 1 C py
Vector 261 Occ=0.000000D+00 E= 3.533365D+00
MO Center= 9.3D-02, 3.8D-01, -3.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.523507 5 C s 221 -6.360738 8 C s
155 -5.897881 6 C s 68 4.408344 3 C s
128 3.310981 5 C py 97 -3.289285 4 C s
156 -2.459226 6 C px 98 2.408932 4 C px
10 2.252252 1 C s 310 -2.181929 12 H s
Vector 262 Occ=0.000000D+00 E= 3.544214D+00
MO Center= -8.1D-01, 8.6D-01, 2.4D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.914018 3 C s 10 1.727105 1 C s
221 1.681140 8 C s 279 -1.667089 10 O s
130 -1.560741 5 C s 225 -1.441879 8 C s
39 -1.250264 2 C s 54 -1.181873 2 C dxy
70 -1.110714 3 C py 40 1.105092 2 C px
Vector 263 Occ=0.000000D+00 E= 3.556375D+00
MO Center= -6.6D-01, 4.3D-01, 1.6D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.629558 2 C s 69 2.423293 3 C px
97 2.233718 4 C s 10 -2.031956 1 C s
250 -1.690997 9 O s 221 -1.590997 8 C s
279 1.394397 10 O s 68 -1.346084 3 C s
223 -1.309236 8 C py 222 1.265914 8 C px
Vector 264 Occ=0.000000D+00 E= 3.565609D+00
MO Center= -6.1D-02, 6.4D-01, 1.4D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.555327 3 C s 97 -3.069388 4 C s
10 2.689600 1 C s 68 2.440972 3 C s
130 -2.350765 5 C s 69 -2.237077 3 C px
279 -2.070159 10 O s 39 -1.797262 2 C s
250 1.784778 9 O s 40 1.689651 2 C px
Vector 265 Occ=0.000000D+00 E= 3.579098D+00
MO Center= -4.1D-01, 3.8D-01, 7.9D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.932443 4 C s 68 -4.128825 3 C s
39 2.655833 2 C s 69 2.534388 3 C px
99 2.527194 4 C py 330 2.322965 14 H s
320 1.809243 13 H s 159 1.729854 6 C s
250 -1.723911 9 O s 73 1.664893 3 C px
Vector 266 Occ=0.000000D+00 E= 3.605169D+00
MO Center= -2.8D-01, 1.9D-01, 1.1D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.468599 2 C s 68 -4.067984 3 C s
69 3.903395 3 C px 10 -3.454430 1 C s
97 3.414947 4 C s 126 -2.888555 5 C s
221 -2.429772 8 C s 41 -2.109708 2 C py
99 1.991130 4 C py 330 1.986133 14 H s
Vector 267 Occ=0.000000D+00 E= 3.610118D+00
MO Center= 1.9D-01, 8.6D-01, -1.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.202962 2 C s 126 -8.557509 5 C s
68 -8.435525 3 C s 10 -8.070974 1 C s
97 7.130092 4 C s 69 6.941006 3 C px
155 6.887230 6 C s 41 -4.626020 2 C py
300 -4.490102 11 H s 221 -4.296736 8 C s
Vector 268 Occ=0.000000D+00 E= 3.653528D+00
MO Center= 1.0D+00, 6.4D-01, -1.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.478767 3 C s 225 -4.567960 8 C s
10 -4.240638 1 C s 69 4.201662 3 C px
155 4.028132 6 C s 39 3.756255 2 C s
159 3.720613 6 C s 130 -3.373531 5 C s
222 3.244992 8 C px 126 -2.951336 5 C s
Vector 269 Occ=0.000000D+00 E= 3.683165D+00
MO Center= -4.6D-01, 5.5D-01, 4.5D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.098145 6 C s 221 -3.236779 8 C s
126 -3.201671 5 C s 225 2.725335 8 C s
69 2.301829 3 C px 10 -2.192533 1 C s
14 -2.086758 1 C s 53 -2.068628 2 C dxx
127 2.014338 5 C px 159 -2.011712 6 C s
Vector 270 Occ=0.000000D+00 E= 3.695717D+00
MO Center= -1.4D-01, 4.0D-01, -3.0D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.054388 6 C s 10 3.786237 1 C s
39 -3.751226 2 C s 69 -3.064821 3 C px
126 2.875817 5 C s 320 -2.074981 13 H s
84 2.064445 3 C dxz 93 1.951203 4 C s
111 1.752849 4 C dxx 98 1.685675 4 C px
Vector 271 Occ=0.000000D+00 E= 3.729056D+00
MO Center= -1.4D-01, 7.4D-01, 3.6D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 3.093397 8 C s 159 -2.415418 6 C s
69 2.258571 3 C px 43 1.786547 2 C s
130 -1.735181 5 C s 15 -1.695891 1 C px
68 -1.424849 3 C s 99 1.412257 4 C py
11 1.360721 1 C px 114 1.316374 4 C dyy
Vector 272 Occ=0.000000D+00 E= 3.735944D+00
MO Center= -8.0D-01, 7.2D-01, 3.2D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -7.785854 3 C s 39 7.454606 2 C s
155 7.403664 6 C s 97 6.800114 4 C s
126 -6.563013 5 C s 10 -5.772562 1 C s
14 -5.072781 1 C s 41 -4.656018 2 C py
69 3.875468 3 C px 128 -3.574431 5 C py
Vector 273 Occ=0.000000D+00 E= 3.759883D+00
MO Center= 3.2D-01, 5.7D-01, -4.5D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 4.151424 3 C py 279 3.659922 10 O s
250 -3.456357 9 O s 97 3.378132 4 C s
310 3.123769 12 H s 300 -2.943701 11 H s
39 -2.734130 2 C s 56 -2.680171 2 C dyy
35 -2.424722 2 C s 14 2.215053 1 C s
Vector 274 Occ=0.000000D+00 E= 3.782643D+00
MO Center= 6.9D-01, 4.8D-01, -2.7D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.649938 1 C s 72 -3.634569 3 C s
44 2.852818 2 C px 68 2.854391 3 C s
221 -2.615898 8 C s 225 -2.517439 8 C s
56 -2.363643 2 C dyy 159 2.148971 6 C s
35 -1.830000 2 C s 83 -1.809564 3 C dxy
Vector 275 Occ=0.000000D+00 E= 3.811688D+00
MO Center= 1.8D+00, 2.0D+00, 5.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 3.520517 3 C px 155 3.490491 6 C s
39 3.321552 2 C s 126 -2.990337 5 C s
97 2.932522 4 C s 10 -2.817329 1 C s
41 -2.627023 2 C py 68 -2.295423 3 C s
221 -1.762570 8 C s 98 -1.521745 4 C px
Vector 276 Occ=0.000000D+00 E= 3.882354D+00
MO Center= 2.5D-01, 6.0D-01, 1.7D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 13.815333 4 C s 126 -13.256138 5 C s
155 10.576130 6 C s 68 -10.117886 3 C s
10 -9.136298 1 C s 25 7.607502 1 C dxy
39 7.378765 2 C s 54 5.506667 2 C dxy
156 5.070729 6 C px 300 4.686816 11 H s
Vector 277 Occ=0.000000D+00 E= 3.932118D+00
MO Center= -1.4D+00, 1.4D+00, 1.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.974993 3 C s 126 6.828573 5 C s
97 -6.159363 4 C s 39 -5.725886 2 C s
155 -5.058401 6 C s 10 4.231260 1 C s
25 -3.819431 1 C dxy 54 -3.024672 2 C dxy
69 -2.278922 3 C px 156 -2.192460 6 C px
Vector 278 Occ=0.000000D+00 E= 3.942797D+00
MO Center= 3.1D-01, 7.3D-01, -2.6D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.575556 2 C s 68 -9.465906 3 C s
126 -7.779850 5 C s 155 6.058060 6 C s
97 5.187693 4 C s 10 -5.160702 1 C s
25 4.538717 1 C dxy 41 -3.925147 2 C py
112 -3.626384 4 C dxy 70 -3.397418 3 C py
Vector 279 Occ=0.000000D+00 E= 3.952669D+00
MO Center= -4.7D-01, 6.5D-01, 2.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -7.769632 5 C s 97 7.588720 4 C s
68 -6.412194 3 C s 155 5.017195 6 C s
10 -4.857482 1 C s 39 4.740302 2 C s
54 4.517160 2 C dxy 83 -4.023271 3 C dxy
25 3.754024 1 C dxy 99 3.346550 4 C py
Vector 280 Occ=0.000000D+00 E= 3.980430D+00
MO Center= -1.2D+00, 3.5D-01, 1.8D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.060211 3 C s 126 1.768646 5 C s
39 -1.748036 2 C s 97 -1.448101 4 C s
83 1.394718 3 C dxy 221 -1.386951 8 C s
10 1.272338 1 C s 14 1.097029 1 C s
25 -0.980124 1 C dxy 155 -0.977432 6 C s
Vector 281 Occ=0.000000D+00 E= 3.986928D+00
MO Center= 3.6D-01, 1.1D-01, -4.5D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.352542 2 C s 10 -1.617732 1 C s
130 -1.569336 5 C s 126 -1.422011 5 C s
68 -1.347229 3 C s 83 -1.248101 3 C dxy
72 1.220086 3 C s 97 1.002709 4 C s
325 -0.857884 13 H pz 40 -0.849751 2 C px
Vector 282 Occ=0.000000D+00 E= 3.998359D+00
MO Center= -7.9D-01, 1.6D+00, -3.7D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -1.107046 8 C s 83 1.045173 3 C dxy
56 0.832368 2 C dyy 315 -0.720439 12 H pz
155 0.704872 6 C s 318 0.692965 12 H pz
305 0.679875 11 H pz 308 -0.666123 11 H pz
57 -0.639770 2 C dyz 196 -0.633300 7 Cl s
Vector 283 Occ=0.000000D+00 E= 4.039627D+00
MO Center= -2.1D-01, 6.7D-01, 7.9D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.317977 3 C s 39 -3.816452 2 C s
155 3.543328 6 C s 97 -3.345317 4 C s
54 3.171266 2 C dxy 72 -3.147653 3 C s
225 2.696459 8 C s 151 -2.414801 6 C s
112 -2.378549 4 C dxy 141 -2.198092 5 C dxy
Vector 284 Occ=0.000000D+00 E= 4.074026D+00
MO Center= 9.4D-03, 8.6D-01, 9.6D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.187291 4 C s 320 3.548704 13 H s
112 3.473557 4 C dxy 68 -3.355076 3 C s
14 -3.275294 1 C s 82 3.271188 3 C dxx
114 -3.120316 4 C dyy 93 -3.089174 4 C s
83 2.825183 3 C dxy 72 2.386466 3 C s
Vector 285 Occ=0.000000D+00 E= 4.083900D+00
MO Center= -6.1D-01, 1.1D+00, 5.2D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -11.097907 6 C s 10 10.974025 1 C s
97 -10.942835 4 C s 126 10.192106 5 C s
68 8.197311 3 C s 39 -4.818777 2 C s
300 4.749324 11 H s 6 -4.527885 1 C s
156 -3.862191 6 C px 27 -3.711333 1 C dyy
Vector 286 Occ=0.000000D+00 E= 4.098587D+00
MO Center= -6.1D-02, 3.8D-01, 2.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -7.354056 3 C s 39 6.716948 2 C s
155 6.699398 6 C s 10 -5.770211 1 C s
169 -5.707518 6 C dxx 330 5.242902 14 H s
151 -4.031359 6 C s 300 -3.520499 11 H s
56 -3.438065 2 C dyy 27 3.330558 1 C dyy
Vector 287 Occ=0.000000D+00 E= 4.116179D+00
MO Center= -3.5D-01, 9.5D-01, 1.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.071302 2 C s 10 -7.048896 1 C s
310 4.729622 12 H s 35 -3.919779 2 C s
56 -3.687917 2 C dyy 330 -3.131205 14 H s
155 3.058537 6 C s 72 -2.862285 3 C s
41 -2.845917 2 C py 169 2.494319 6 C dxx
Vector 288 Occ=0.000000D+00 E= 4.151866D+00
MO Center= -5.8D-01, 7.4D-01, 7.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.758276 5 C s 93 4.271807 4 C s
320 -4.154105 13 H s 82 -3.879070 3 C dxx
114 3.797559 4 C dyy 155 -3.675055 6 C s
111 3.618147 4 C dxx 35 3.518753 2 C s
56 3.377777 2 C dyy 122 -3.391787 5 C s
Vector 289 Occ=0.000000D+00 E= 4.175992D+00
MO Center= 5.4D-01, 6.7D-01, 1.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.351951 1 C s 39 -5.286893 2 C s
72 4.609711 3 C s 126 3.909632 5 C s
70 3.770394 3 C py 82 3.562384 3 C dxx
98 3.569115 4 C px 155 -3.069795 6 C s
112 2.374394 4 C dxy 99 2.284363 4 C py
Vector 290 Occ=0.000000D+00 E= 4.194726D+00
MO Center= 2.8D-01, 1.0D+00, 1.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.871166 3 C s 169 -3.621846 6 C dxx
330 3.555058 14 H s 155 -2.719041 6 C s
14 -2.631525 1 C s 39 2.543542 2 C s
141 2.359853 5 C dxy 143 1.972095 5 C dyy
159 1.889476 6 C s 300 -1.860396 11 H s
Vector 291 Occ=0.000000D+00 E= 4.221917D+00
MO Center= 1.3D+00, 1.5D+00, 3.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.574297 3 C s 130 -4.861595 5 C s
6 -2.728765 1 C s 68 -2.601571 3 C s
93 2.519441 4 C s 320 -2.529818 13 H s
310 -2.516829 12 H s 114 2.487483 4 C dyy
126 2.472825 5 C s 112 -2.355840 4 C dxy
Vector 292 Occ=0.000000D+00 E= 4.280803D+00
MO Center= -2.0D+00, 7.1D-01, 6.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 5.620233 6 C py 12 4.022255 1 C py
126 3.786547 5 C s 11 3.752055 1 C px
127 -3.494667 5 C px 40 3.333185 2 C px
128 3.264878 5 C py 10 -2.936724 1 C s
70 -2.863652 3 C py 99 -2.795560 4 C py
Vector 293 Occ=0.000000D+00 E= 4.318606D+00
MO Center= -2.3D-01, 1.3D+00, 2.8D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.054445 1 C s 39 -5.130430 2 C s
25 -4.781931 1 C dxy 130 4.225019 5 C s
40 3.551656 2 C px 54 -3.514293 2 C dxy
11 3.335400 1 C px 225 3.182187 8 C s
72 -2.998802 3 C s 172 2.913957 6 C dyy
Vector 294 Occ=0.000000D+00 E= 4.361135D+00
MO Center= -1.3D-01, 1.3D+00, 6.6D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.320798 2 C s 310 -5.214921 12 H s
25 5.108627 1 C dxy 300 4.825138 11 H s
54 4.737815 2 C dxy 68 -4.333986 3 C s
130 -4.186307 5 C s 14 4.050472 1 C s
56 3.864028 2 C dyy 70 -3.551891 3 C py
Vector 295 Occ=0.000000D+00 E= 4.397066D+00
MO Center= -1.2D-01, -2.2D-02, -2.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 7.216035 3 C py 40 -5.753502 2 C px
98 5.344588 4 C px 127 5.329199 5 C px
157 -4.731034 6 C py 99 4.159572 4 C py
11 -3.909854 1 C px 68 -2.789806 3 C s
126 2.802934 5 C s 72 -2.765580 3 C s
Vector 296 Occ=0.000000D+00 E= 4.478574D+00
MO Center= -2.1D-01, 1.6D-01, -1.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.493415 1 C s 85 4.455600 3 C dyy
172 -4.307875 6 C dyy 141 -3.926234 5 C dxy
112 -3.902823 4 C dxy 53 -3.845056 2 C dxx
35 -3.764087 2 C s 64 3.779012 3 C s
24 3.560938 1 C dxx 140 3.468913 5 C dxx
Vector 297 Occ=0.000000D+00 E= 4.540474D+00
MO Center= -7.5D-02, 4.5D-01, -5.9D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -7.972940 3 C s 39 7.361073 2 C s
97 6.818950 4 C s 112 -6.350071 4 C dxy
330 5.776959 14 H s 72 5.060386 3 C s
85 4.857122 3 C dyy 169 -4.757397 6 C dxx
300 -4.241284 11 H s 221 -4.102116 8 C s
Vector 298 Occ=0.000000D+00 E= 4.601776D+00
MO Center= -1.8D+00, -1.9D+00, 1.6D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 11.738857 7 Cl s 196 -8.490957 7 Cl s
155 6.624824 6 C s 179 6.332636 7 Cl s
97 5.863886 4 C s 126 -5.864191 5 C s
68 -4.786141 3 C s 206 -4.500876 7 Cl dxx
209 -4.479099 7 Cl dyy 211 -4.419174 7 Cl dzz
Vector 299 Occ=0.000000D+00 E= 4.676511D+00
MO Center= -9.4D-01, 1.2D+00, 1.3D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.859728 2 C s 320 2.665077 13 H s
155 2.062550 6 C s 10 2.014052 1 C s
300 -1.922811 11 H s 72 -1.844838 3 C s
112 1.849670 4 C dxy 97 -1.810056 4 C s
126 -1.676916 5 C s 301 -1.610569 11 H s
Vector 300 Occ=0.000000D+00 E= 4.808176D+00
MO Center= -5.0D-01, 3.6D-01, -3.0D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.969626 7 Cl s 68 2.940020 3 C s
155 -2.702761 6 C s 310 -2.691930 12 H s
72 2.470379 3 C s 330 2.371350 14 H s
112 2.220491 4 C dxy 56 2.015533 2 C dyy
169 -1.953832 6 C dxx 130 -1.817062 5 C s
Vector 301 Occ=0.000000D+00 E= 4.928412D+00
MO Center= -4.7D-01, 6.1D-01, -1.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.406124 4 C dxy 225 -2.312455 8 C s
97 -2.207013 4 C s 320 2.151955 13 H s
25 -1.996435 1 C dxy 155 -1.931109 6 C s
73 1.893996 3 C px 180 1.867667 7 Cl s
10 1.647318 1 C s 141 1.649300 5 C dxy
Vector 302 Occ=0.000000D+00 E= 5.010847D+00
MO Center= 2.7D+00, 1.7D+00, 3.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.002305 3 C s 14 -5.293607 1 C s
44 -3.161345 2 C px 130 -2.601972 5 C s
103 -1.746565 4 C py 131 -1.722639 5 C px
102 -1.706343 4 C px 15 -1.649214 1 C px
278 -1.367176 10 O pz 68 -1.138986 3 C s
Vector 303 Occ=0.000000D+00 E= 5.058543D+00
MO Center= 1.8D+00, -2.1D-01, -3.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.252860 5 C s 72 -2.689029 3 C s
102 2.035812 4 C px 39 1.494184 2 C s
10 -1.332415 1 C s 249 -1.215524 9 O pz
155 1.001268 6 C s 245 0.974030 9 O pz
70 -0.960569 3 C py 73 -0.946013 3 C px
Vector 304 Occ=0.000000D+00 E= 5.080309D+00
MO Center= -2.0D-01, 6.5D-02, -1.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.361078 3 C s 130 -2.583496 5 C s
14 -2.450258 1 C s 225 -2.027715 8 C s
221 -2.015626 8 C s 160 2.005383 6 C px
151 -1.676499 6 C s 152 -1.480296 6 C px
131 -1.389808 5 C px 123 -1.351988 5 C px
Vector 305 Occ=0.000000D+00 E= 5.090803D+00
MO Center= 3.0D-01, 5.0D-01, -3.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -2.829838 5 C s 72 2.799259 3 C s
83 2.288345 3 C dxy 132 -1.785859 5 C py
45 1.711362 2 C py 35 1.611141 2 C s
66 -1.591553 3 C py 95 -1.547251 4 C py
37 -1.452924 2 C py 102 -1.416421 4 C px
Vector 306 Occ=0.000000D+00 E= 5.168231D+00
MO Center= -1.2D+00, 1.6D+00, 1.7D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 4.570246 1 C dxy 54 3.830147 2 C dxy
169 3.845719 6 C dxx 300 3.623956 11 H s
27 -3.372271 1 C dyy 330 -2.975472 14 H s
6 -2.934292 1 C s 97 2.936478 4 C s
56 2.904951 2 C dyy 310 -2.821588 12 H s
Vector 307 Occ=0.000000D+00 E= 5.267853D+00
MO Center= 4.5D-02, 2.9D-01, -8.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.599593 5 C s 170 -2.333742 6 C dxy
153 -2.300159 6 C py 123 2.278958 5 C px
94 2.101333 4 C px 66 2.079009 3 C py
36 -1.904616 2 C px 72 -1.894036 3 C s
7 -1.810987 1 C px 54 1.688449 2 C dxy
Vector 308 Occ=0.000000D+00 E= 5.312250D+00
MO Center= 1.8D+00, 1.1D-01, -2.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 4.184895 3 C dxy 130 2.402657 5 C s
56 2.272919 2 C dyy 72 -2.193692 3 C s
222 1.911256 8 C px 236 1.891488 8 C dxy
69 1.864232 3 C px 66 -1.845799 3 C py
36 1.674805 2 C px 68 1.648665 3 C s
Vector 309 Occ=0.000000D+00 E= 5.613917D+00
MO Center= 2.6D+00, 1.5D+00, 2.9D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 1.798098 10 O px 72 1.758110 3 C s
221 -1.717194 8 C s 130 -1.686756 5 C s
250 -1.581311 9 O s 238 1.443044 8 C dyy
85 -1.403591 3 C dyy 68 1.322497 3 C s
222 1.308193 8 C px 223 -1.212880 8 C py
Vector 310 Occ=0.000000D+00 E= 6.026356D+00
MO Center= 2.6D+00, 1.2D+00, 1.5D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.963459 3 C s 14 -1.939764 1 C s
218 1.670046 8 C px 112 1.612039 4 C dxy
221 -1.478613 8 C s 85 -1.455782 3 C dyy
277 1.439963 10 O py 82 1.364957 3 C dxx
54 -1.340945 2 C dxy 39 -1.288763 2 C s
Vector 311 Occ=0.000000D+00 E= 6.375486D+00
MO Center= 2.7D+00, 3.9D-01, -1.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
236 2.550545 8 C dxy 219 2.428564 8 C py
97 2.371987 4 C s 248 1.712867 9 O py
217 -1.654494 8 C s 250 1.376339 9 O s
70 1.249346 3 C py 85 1.164003 3 C dyy
93 -1.159232 4 C s 265 -1.141703 9 O dxy
Vector 312 Occ=0.000000D+00 E= 6.784618D+00
MO Center= 2.9D+00, 9.5D-02, -3.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 -1.375022 9 O dxz 70 1.335433 3 C py
39 -1.105153 2 C s 262 -0.813387 9 O dyz
266 0.707270 9 O dxz 98 0.663947 4 C px
130 0.591647 5 C s 14 -0.582342 1 C s
291 -0.578470 10 O dyz 225 0.544243 8 C s
Vector 313 Occ=0.000000D+00 E= 6.861005D+00
MO Center= 2.8D+00, 1.4D+00, 2.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
289 1.532272 10 O dxz 70 -1.218366 3 C py
97 -1.008369 4 C s 40 0.933526 2 C px
295 -0.888163 10 O dxz 39 0.861176 2 C s
288 -0.812709 10 O dxy 130 -0.673885 5 C s
294 0.548185 10 O dxy 14 0.517106 1 C s
Vector 314 Occ=0.000000D+00 E= 6.882413D+00
MO Center= 2.9D+00, -2.0D-01, -4.4D-01, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.251864 3 C s 14 -1.240172 1 C s
236 -1.207022 8 C dxy 259 -1.157417 9 O dxy
127 -1.020270 5 C px 126 -1.008929 5 C s
223 -0.994840 8 C py 279 0.936593 10 O s
97 0.899679 4 C s 250 -0.874226 9 O s
Vector 315 Occ=0.000000D+00 E= 6.972774D+00
MO Center= 2.8D+00, 1.3D+00, 1.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 1.117622 10 O dyz 97 -0.894264 4 C s
70 -0.804325 3 C py 72 -0.805746 3 C s
297 -0.784181 10 O dyz 290 -0.701795 10 O dyy
54 -0.651754 2 C dxy 292 0.651476 10 O dzz
225 0.646816 8 C s 260 -0.594433 9 O dxz
Vector 316 Occ=0.000000D+00 E= 7.083726D+00
MO Center= 2.9D+00, 3.0D-02, -3.4D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 -1.009555 9 O dyz 260 1.000313 9 O dxz
72 -0.829845 3 C s 268 0.804581 9 O dyz
266 -0.779807 9 O dxz 85 0.755520 3 C dyy
289 -0.676814 10 O dxz 239 0.616336 8 C dyz
112 -0.600138 4 C dxy 69 -0.594962 3 C px
Vector 317 Occ=0.000000D+00 E= 7.177177D+00
MO Center= 2.8D+00, 1.1D+00, 1.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 3.155978 10 O s 236 2.177821 8 C dxy
223 -1.858295 8 C py 83 1.709571 3 C dxy
280 -1.442507 10 O px 217 -1.098065 8 C s
254 -1.058416 9 O s 340 -1.052817 15 H s
250 -1.017092 9 O s 298 -0.936789 10 O dzz
Vector 318 Occ=0.000000D+00 E= 7.233375D+00
MO Center= 2.9D+00, 5.5D-01, -1.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.457605 9 O s 279 -2.593847 10 O s
223 1.903953 8 C py 236 1.894672 8 C dxy
83 1.508763 3 C dxy 252 1.359610 9 O py
221 1.108258 8 C s 235 -1.003291 8 C dxx
283 -1.004360 10 O s 291 0.947264 10 O dyz
Vector 319 Occ=0.000000D+00 E= 7.307887D+00
MO Center= 2.9D+00, 5.4D-01, -1.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 3.509949 10 O s 250 2.488798 9 O s
72 -2.446221 3 C s 238 -2.109661 8 C dyy
340 -1.905136 15 H s 14 1.793965 1 C s
280 -1.756266 10 O px 69 1.563435 3 C px
283 -1.424782 10 O s 251 -1.401897 9 O px
Vector 320 Occ=0.000000D+00 E= 7.394312D+00
MO Center= 2.9D+00, 1.0D+00, 5.8D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.677195 9 O s 279 2.863818 10 O s
235 -2.782723 8 C dxx 68 -2.717870 3 C s
225 2.671964 8 C s 39 2.532238 2 C s
217 -2.433807 8 C s 238 -2.012055 8 C dyy
159 -1.857312 6 C s 281 -1.860775 10 O py
Vector 321 Occ=0.000000D+00 E= 7.487329D+00
MO Center= 2.9D+00, 1.4D+00, 2.1D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 1.803320 15 H s 294 1.643244 10 O dxy
279 -1.576009 10 O s 130 1.549881 5 C s
225 1.537952 8 C s 288 -1.503598 10 O dxy
72 -1.446630 3 C s 222 -1.425535 8 C px
159 -1.358547 6 C s 69 -1.258714 3 C px
Vector 322 Occ=0.000000D+00 E= 8.530576D+00
MO Center= -8.3D-01, 3.2D-01, 5.6D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.372778 5 C s 151 3.172873 6 C s
93 2.995698 4 C s 35 2.830162 2 C s
6 2.756915 1 C s 155 2.573431 6 C s
97 2.372156 4 C s 64 2.333620 3 C s
126 2.301626 5 C s 196 -2.193009 7 Cl s
Vector 323 Occ=0.000000D+00 E= 8.662227D+00
MO Center= -6.6D-01, 5.7D-01, 2.7D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -4.043114 5 C s 35 4.004079 2 C s
126 -3.258808 5 C s 6 3.120885 1 C s
39 2.903579 2 C s 10 2.496765 1 C s
93 -2.300488 4 C s 97 -1.925753 4 C s
52 -1.820622 2 C dzz 50 -1.808594 2 C dyy
Vector 324 Occ=0.000000D+00 E= 8.680977D+00
MO Center= -4.7D-01, 4.4D-01, -1.1D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.261532 3 C s 151 -3.518824 6 C s
68 3.400624 3 C s 93 3.161345 4 C s
155 -3.122278 6 C s 6 -2.694810 1 C s
72 -2.387981 3 C s 81 -1.951758 3 C dzz
76 -1.926552 3 C dxx 10 -1.908971 1 C s
Vector 325 Occ=0.000000D+00 E= 8.839282D+00
MO Center= 2.2D+00, 5.6D-01, -9.6D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 8.102376 8 C s 72 -5.845844 3 C s
217 5.671459 8 C s 130 3.223545 5 C s
232 -3.077514 8 C dyy 229 -3.037123 8 C dxx
234 -3.051654 8 C dzz 238 -3.036723 8 C dyy
240 -2.773889 8 C dzz 225 2.754275 8 C s
Vector 326 Occ=0.000000D+00 E= 8.909905D+00
MO Center= -7.1D-01, 4.2D-01, 4.6D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -7.147211 5 C s 72 6.665545 3 C s
39 5.589703 2 C s 126 5.197001 5 C s
225 -4.897906 8 C s 155 -4.329401 6 C s
68 -3.372648 3 C s 122 3.229891 5 C s
159 3.125346 6 C s 35 3.003381 2 C s
Vector 327 Occ=0.000000D+00 E= 8.919143D+00
MO Center= -7.2D-01, 5.3D-01, 3.5D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -7.208340 3 C s 14 6.865637 1 C s
10 -5.760878 1 C s 97 -5.231641 4 C s
155 4.774102 6 C s 68 4.172337 3 C s
6 -3.079382 1 C s 93 -2.914737 4 C s
151 2.523269 6 C s 64 2.363235 3 C s
Vector 328 Occ=0.000000D+00 E= 9.025704D+00
MO Center= -4.1D-01, 5.6D-01, -3.6D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.229197 3 C s 39 -6.732798 2 C s
97 -6.497922 4 C s 10 6.338558 1 C s
126 5.923764 5 C s 155 -5.639533 6 C s
35 -2.504191 2 C s 64 2.377346 3 C s
6 2.353281 1 C s 93 -2.343660 4 C s
Vector 329 Occ=0.000000D+00 E= 1.434551D+01
MO Center= -2.0D+00, -2.4D+00, 1.8D-02, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 5.537041 7 Cl s 179 4.867037 7 Cl s
196 -3.801334 7 Cl s 177 -3.142989 7 Cl s
200 -2.657783 7 Cl dxx 203 -2.659025 7 Cl dyy
205 -2.659848 7 Cl dzz 206 -2.169143 7 Cl dxx
209 -2.155141 7 Cl dyy 211 -2.160524 7 Cl dzz
Vector 330 Occ=0.000000D+00 E= 1.762565D+01
MO Center= 2.9D+00, 1.1D+00, 9.1D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.498680 10 O s 279 4.623068 10 O s
246 4.403635 9 O s 72 -4.378560 3 C s
250 3.374660 9 O s 225 3.069023 8 C s
287 -2.739417 10 O dxx 292 -2.744333 10 O dzz
290 -2.729723 10 O dyy 130 2.684233 5 C s
Vector 331 Occ=0.000000D+00 E= 1.786149D+01
MO Center= 2.9D+00, 3.3D-01, -2.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.247554 9 O s 250 6.225414 9 O s
279 -4.263859 10 O s 275 -4.223407 10 O s
258 -2.750811 9 O dxx 261 -2.748126 9 O dyy
263 -2.750795 9 O dzz 269 -2.350088 9 O dzz
264 -2.332969 9 O dxx 267 -2.298180 9 O dyy
Vector 332 Occ=0.000000D+00 E= 2.586252D+01
MO Center= -2.0D+00, -2.3D+00, 1.8D-02, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 3.444238 7 Cl pz 183 3.412773 7 Cl pz
189 -2.434607 7 Cl pz 192 1.290812 7 Cl pz
195 -0.614874 7 Cl pz 199 0.290053 7 Cl pz
225 0.195185 8 C s 72 -0.179154 3 C s
144 0.174851 5 C dyz 130 0.167749 5 C s
Vector 333 Occ=0.000000D+00 E= 2.622160D+01
MO Center= -2.0D+00, -2.3D+00, 1.8D-02, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.126905 7 Cl px 181 3.108724 7 Cl px
187 -2.275000 7 Cl px 14 2.024520 1 C s
127 -1.894518 5 C px 97 1.843412 4 C s
185 -1.520251 7 Cl py 182 -1.511434 7 Cl py
155 -1.452065 6 C s 98 -1.364231 4 C px
Vector 334 Occ=0.000000D+00 E= 2.766859D+01
MO Center= -2.0D+00, -2.3D+00, 1.8D-02, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.872891 4 C s 155 4.687052 6 C s
126 -4.070372 5 C s 68 -3.802276 3 C s
10 -3.647058 1 C s 182 -3.258921 7 Cl py
185 -3.234792 7 Cl py 128 -2.784490 5 C py
188 2.653873 7 Cl py 39 2.523666 2 C s
Vector 335 Occ=0.000000D+00 E= 3.452739D+01
MO Center= -7.4D-01, 5.1D-01, 5.0D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.007762 1 C s 126 2.778644 5 C s
6 2.764747 1 C s 97 2.728656 4 C s
151 2.723528 6 C s 196 -2.731752 7 Cl s
35 2.678621 2 C s 93 2.648705 4 C s
122 2.405247 5 C s 155 2.351315 6 C s
Vector 336 Occ=0.000000D+00 E= 3.564638D+01
MO Center= -4.7D-03, 3.4D-01, -1.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 7.012578 8 C s 155 -5.821876 6 C s
151 -3.980165 6 C s 97 3.634159 4 C s
217 3.345144 8 C s 147 3.072516 6 C s
213 -2.950819 8 C s 68 -2.681290 3 C s
169 2.394254 6 C dxx 238 -2.145636 8 C dyy
Vector 337 Occ=0.000000D+00 E= 3.583662D+01
MO Center= 3.8D-03, 7.2D-01, -1.3D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.365319 2 C s 35 4.202173 2 C s
93 -3.843132 4 C s 130 -3.643700 5 C s
31 -3.275696 2 C s 97 -3.271832 4 C s
14 3.008456 1 C s 89 2.733127 4 C s
221 2.594990 8 C s 53 -2.451245 2 C dxx
Vector 338 Occ=0.000000D+00 E= 3.591286D+01
MO Center= -8.4D-01, 9.4D-01, 1.2D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 -8.073590 1 C s 10 7.745498 1 C s
72 7.606380 3 C s 6 4.051494 1 C s
97 3.855407 4 C s 68 -3.692319 3 C s
2 -3.466669 1 C s 126 -3.165973 5 C s
155 -3.093998 6 C s 16 2.791109 1 C py
Vector 339 Occ=0.000000D+00 E= 3.606128D+01
MO Center= 4.0D-01, 6.4D-01, -2.7D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.690547 3 C s 130 -6.152116 5 C s
221 -5.495569 8 C s 225 -4.567184 8 C s
155 -4.416135 6 C s 217 -3.508507 8 C s
159 3.354946 6 C s 39 3.235226 2 C s
126 3.148099 5 C s 35 2.876198 2 C s
Vector 340 Occ=0.000000D+00 E= 3.613678D+01
MO Center= -1.3D-01, -1.4D-02, -1.2D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.887560 3 C s 68 -6.282622 3 C s
130 -5.586688 5 C s 126 5.437846 5 C s
64 -4.680901 3 C s 225 -4.212113 8 C s
122 4.021075 5 C s 60 3.434472 3 C s
118 -2.986210 5 C s 143 -2.649956 5 C dyy
Vector 341 Occ=0.000000D+00 E= 3.648430D+01
MO Center= -3.8D-01, 2.9D-01, -7.1D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.533962 4 C s 126 -5.121637 5 C s
68 -5.019572 3 C s 39 3.872078 2 C s
155 3.845447 6 C s 10 -3.572142 1 C s
221 3.573210 8 C s 93 3.127394 4 C s
35 3.090911 2 C s 151 2.967976 6 C s
Vector 342 Occ=0.000000D+00 E= 6.693964D+01
MO Center= 2.9D+00, 8.4D-01, -1.2D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.731572 3 C s 250 -4.073937 9 O s
275 -4.087284 10 O s 279 -3.945973 10 O s
246 -3.537613 9 O s 225 -3.493979 8 C s
271 3.241921 10 O s 130 -2.911411 5 C s
242 2.862770 9 O s 283 2.126760 10 O s
Vector 343 Occ=0.000000D+00 E= 6.763672D+01
MO Center= 2.9D+00, 5.8D-01, -1.2D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 5.883499 9 O s 279 -4.963815 10 O s
246 3.863423 9 O s 275 -3.450724 10 O s
242 -3.283722 9 O s 271 2.905563 10 O s
283 2.146118 10 O s 241 2.039549 9 O s
269 -1.985474 9 O dzz 264 -1.971991 9 O dxx
Vector 344 Occ=0.000000D+00 E= 2.211155D+02
MO Center= -2.0D+00, -2.3D+00, 1.8D-02, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 1.979249 7 Cl s 177 -1.767255 7 Cl s
175 -1.555325 7 Cl s 180 1.239725 7 Cl s
179 1.087384 7 Cl s 196 -0.871880 7 Cl s
178 0.772397 7 Cl s 200 -0.627862 7 Cl dxx
203 -0.628041 7 Cl dyy 205 -0.628281 7 Cl dzz
center of mass
--------------
x = -0.00982681 y = -0.14073111 z = -0.01714382
moments of inertia (a.u.)
------------------
1283.715623239766 -795.427474064120 36.440000785739
-795.427474064120 2118.554270982288 -46.323961075173
36.440000785739 -46.323961075173 3355.551273832445
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 -1.386646 -0.393642 -0.393642 -0.599362
1 0 1 0 1.299804 2.120300 2.120300 -2.940795
1 0 0 1 0.441776 0.552733 0.552733 -0.663690
2 2 0 0 -56.338188 -565.789959 -565.789959 1075.241730
2 1 1 0 -0.662397 -194.319387 -194.319387 387.976377
2 1 0 1 2.117358 8.985908 8.985908 -15.854458
2 0 2 0 -42.800032 -351.707900 -351.707900 660.615768
2 0 1 1 0.798680 -12.988865 -12.988865 26.776410
2 0 0 2 -49.023068 -30.878376 -30.878376 12.733683
Line search:
step= 1.00 grad=-1.4D-05 hess= 6.3D-06 energy= -880.581557 mode=downhill
new step= 1.13 predicted energy= -880.581558
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 C 6.0000 -1.43564908 1.62055130 0.03209223
2 C 6.0000 -0.05021758 1.72440528 -0.00170295
3 C 6.0000 0.73737035 0.57238811 -0.02685545
4 C 6.0000 0.12794644 -0.68307898 -0.03693743
5 C 6.0000 -1.25312074 -0.76753089 0.00680338
6 C 6.0000 -2.04672300 0.37331969 0.04151779
7 Cl 17.0000 -2.01957198 -2.34576085 0.01748065
8 C 6.0000 2.23679050 0.60320385 -0.08024433
9 O 8.0000 2.89948383 -0.31204338 -0.48383531
10 O 8.0000 2.84355182 1.73548147 0.35911784
11 H 1.0000 -2.04500077 2.51297310 0.03932873
12 H 1.0000 0.39769656 2.70856336 -0.04240536
13 H 1.0000 0.74146004 -1.56945458 -0.07995463
14 H 1.0000 -3.12219292 0.28320852 0.06729880
15 H 1.0000 2.20426778 2.33888900 0.75243419
Atomic Mass
-----------
C 12.000000
Cl 34.968850
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 549.7575460983
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.5930459666 -2.9417367905 -0.6724166872
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
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 : 15
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 348
number of shells: 144
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
Cl 1.00 88 18.0 590
O 0.60 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 754
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 : 8.87330E-07
Largest S eigenvalue : 7.64408E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
8.87D-07 1.77D-06 4.68D-06 7.64D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 3370.8
Time prior to 1st pass: 3370.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250070
Stack Space remaining (MW): 62.26 62256996
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -880.5815590813 -1.43D+03 1.70D-05 3.32D-06 3395.8
d= 0,ls=0.0,diis 2 -880.5815593392 -2.58D-07 6.04D-06 3.14D-06 3420.5
Total DFT energy = -880.581559339184
One electron energy = -2296.731554800869
Coulomb energy = 951.719669901453
Exchange-Corr. energy = -85.327220538042
Nuclear repulsion energy = 549.757546098274
Numeric. integr. density = 80.000005016783
Total iterative time = 49.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.015708D+02
MO Center= -2.0D+00, -2.3D+00, 1.7D-02, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.653933 7 Cl s 175 0.411634 7 Cl s
Vector 2 Occ=2.000000D+00 E=-1.919205D+01
MO Center= 2.8D+00, 1.7D+00, 3.6D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.552680 10 O s 271 0.463341 10 O s
279 0.034597 10 O s 72 -0.025195 3 C s
Vector 3 Occ=2.000000D+00 E=-1.912873D+01
MO Center= 2.9D+00, -3.1D-01, -4.8D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.552661 9 O s 242 0.463365 9 O s
250 0.039345 9 O s
Vector 4 Occ=2.000000D+00 E=-1.032623D+01
MO Center= 2.2D+00, 6.0D-01, -8.0D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.565295 8 C s 213 0.453032 8 C s
221 0.065775 8 C s 72 -0.043987 3 C s
217 0.031717 8 C s
Vector 5 Occ=2.000000D+00 E=-1.026617D+01
MO Center= -1.3D+00, -7.7D-01, 6.8D-03, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565247 5 C s 118 0.452799 5 C s
126 0.050567 5 C s 130 -0.043168 5 C s
122 0.036226 5 C s 72 0.031012 3 C s
Vector 6 Occ=2.000000D+00 E=-1.022816D+01
MO Center= 7.4D-01, 5.7D-01, -2.7D-02, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564657 3 C s 60 0.452178 3 C s
72 -0.056993 3 C s 68 0.052260 3 C s
64 0.035978 3 C s 14 0.026526 1 C s
225 0.026178 8 C s
Vector 7 Occ=2.000000D+00 E=-1.022070D+01
MO Center= -5.9D-02, 1.7D+00, -1.5D-03, r^2= 4.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.562811 2 C s 31 0.450812 2 C s
1 0.046740 1 C s 39 0.043856 2 C s
35 0.040331 2 C s 2 0.037530 1 C s
130 -0.032228 5 C s
Vector 8 Occ=2.000000D+00 E=-1.021816D+01
MO Center= -2.0D+00, 4.6D-01, 4.1D-02, r^2= 1.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.544083 6 C s 147 0.435913 6 C s
1 0.151841 1 C s 2 0.121739 1 C s
155 0.052624 6 C s 72 -0.035448 3 C s
151 0.035098 6 C s
Vector 9 Occ=2.000000D+00 E=-1.021702D+01
MO Center= -1.5D+00, 1.5D+00, 3.3D-02, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.542358 1 C s 2 0.434517 1 C s
146 -0.152799 6 C s 147 -0.122345 6 C s
10 0.051628 1 C s 30 -0.044048 2 C s
14 -0.037206 1 C s 72 0.037334 3 C s
31 -0.035222 2 C s 6 0.034671 1 C s
Vector 10 Occ=2.000000D+00 E=-1.021527D+01
MO Center= 1.3D-01, -6.8D-01, -3.7D-02, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564999 4 C s 89 0.452581 4 C s
97 0.043591 4 C s 93 0.039077 4 C s
14 -0.033366 1 C s
Vector 11 Occ=2.000000D+00 E=-9.485090D+00
MO Center= -2.0D+00, -2.3D+00, 1.7D-02, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.612123 7 Cl s 177 0.500742 7 Cl s
176 -0.327278 7 Cl s 175 -0.121773 7 Cl s
Vector 12 Occ=2.000000D+00 E=-7.249564D+00
MO Center= -2.0D+00, -2.3D+00, 1.7D-02, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 1.108919 7 Cl py 181 0.540132 7 Cl px
185 0.299885 7 Cl py 184 0.146068 7 Cl px
188 0.047495 7 Cl py
Vector 13 Occ=2.000000D+00 E=-7.239918D+00
MO Center= -2.0D+00, -2.3D+00, 1.7D-02, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.233219 7 Cl pz 186 0.333362 7 Cl pz
189 0.052122 7 Cl pz 181 0.041133 7 Cl px
Vector 14 Occ=2.000000D+00 E=-7.239495D+00
MO Center= -2.0D+00, -2.3D+00, 1.7D-02, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 1.108631 7 Cl px 182 -0.540299 7 Cl py
184 0.299689 7 Cl px 185 -0.146056 7 Cl py
187 0.046766 7 Cl px 183 -0.041787 7 Cl pz
Vector 15 Occ=2.000000D+00 E=-1.122466D+00
MO Center= 2.6D+00, 1.1D+00, 1.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 0.416461 10 O s 279 0.259358 10 O s
246 0.250636 9 O s 217 0.219196 8 C s
250 0.139469 9 O s 271 -0.139862 10 O s
213 -0.096320 8 C s 221 0.092577 8 C s
270 -0.090735 10 O s 242 -0.085122 9 O s
Vector 16 Occ=2.000000D+00 E=-1.041870D+00
MO Center= 2.7D+00, 5.3D-01, -1.2D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 0.411874 9 O s 275 -0.317225 10 O s
250 0.285795 9 O s 279 -0.199263 10 O s
242 -0.141420 9 O s 219 -0.119457 8 C py
271 0.106210 10 O s 217 0.103689 8 C s
215 -0.100386 8 C py 241 -0.091836 9 O s
Vector 17 Occ=2.000000D+00 E=-9.202849D-01
MO Center= -1.1D+00, -4.4D-01, 5.8D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.320881 7 Cl s 122 0.267573 5 C s
93 0.195866 4 C s 151 0.191158 6 C s
178 -0.182190 7 Cl s 35 0.147666 2 C s
64 0.141568 3 C s 6 0.137719 1 C s
180 0.122363 7 Cl s 126 0.103183 5 C s
Vector 18 Occ=2.000000D+00 E=-8.671383D-01
MO Center= -1.0D+00, -5.5D-01, 6.7D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.479218 7 Cl s 178 -0.270245 7 Cl s
35 -0.206198 2 C s 64 -0.203627 3 C s
180 0.198028 7 Cl s 6 -0.166608 1 C s
177 -0.149747 7 Cl s 196 0.139235 7 Cl s
122 0.083928 5 C s 43 -0.081509 2 C s
Vector 19 Occ=2.000000D+00 E=-7.993904D-01
MO Center= -5.6D-01, 5.3D-01, 2.1D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.263894 6 C s 64 -0.257177 3 C s
6 0.253652 1 C s 93 -0.211095 4 C s
155 0.102624 6 C s 147 -0.098793 6 C s
60 0.095717 3 C s 2 -0.092726 1 C s
68 -0.089424 3 C s 217 -0.089591 8 C s
Vector 20 Occ=2.000000D+00 E=-7.683074D-01
MO Center= -7.6D-01, 5.4D-03, 2.1D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.342335 7 Cl s 35 0.271826 2 C s
122 -0.230527 5 C s 93 -0.210162 4 C s
178 -0.190499 7 Cl s 180 0.155621 7 Cl s
151 -0.123939 6 C s 6 0.114687 1 C s
196 0.109988 7 Cl s 177 -0.105500 7 Cl s
Vector 21 Occ=2.000000D+00 E=-6.794968D-01
MO Center= 3.1D-01, 5.9D-01, 3.8D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.249921 8 C s 151 0.226209 6 C s
93 -0.170119 4 C s 64 0.154695 3 C s
246 -0.127077 9 O s 250 -0.120639 9 O s
35 -0.119960 2 C s 123 -0.109244 5 C px
65 0.105724 3 C px 277 -0.102900 10 O py
Vector 22 Occ=2.000000D+00 E=-6.411089D-01
MO Center= -5.9D-01, 6.3D-01, 1.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.244665 1 C s 122 -0.196722 5 C s
35 -0.183421 2 C s 93 0.170839 4 C s
153 0.140624 6 C py 179 0.129846 7 Cl s
66 -0.121790 3 C py 300 0.106015 11 H s
149 0.099814 6 C py 10 0.096989 1 C s
Vector 23 Occ=2.000000D+00 E=-6.328181D-01
MO Center= 1.8D+00, 1.1D+00, 2.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.252137 10 O py 273 0.172171 10 O py
72 -0.162988 3 C s 281 0.163083 10 O py
340 0.150989 15 H s 217 -0.140549 8 C s
122 -0.129696 5 C s 278 0.128227 10 O pz
339 0.126678 15 H s 218 -0.116079 8 C px
Vector 24 Occ=2.000000D+00 E=-5.757655D-01
MO Center= 1.4D-02, 5.3D-01, 6.4D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.160316 3 C px 179 -0.152004 7 Cl s
37 0.146780 2 C py 122 0.136673 5 C s
217 0.132741 8 C s 95 -0.123509 4 C py
310 0.122421 12 H s 64 -0.114005 3 C s
61 0.110624 3 C px 180 -0.110208 7 Cl s
Vector 25 Occ=2.000000D+00 E=-5.270348D-01
MO Center= -4.9D-01, 4.7D-01, 1.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.178030 6 C px 330 -0.150123 14 H s
217 0.136288 8 C s 148 0.126847 6 C px
6 0.125141 1 C s 122 0.125320 5 C s
329 -0.123513 14 H s 93 -0.114794 4 C s
151 -0.109597 6 C s 35 -0.101260 2 C s
Vector 26 Occ=2.000000D+00 E=-5.114491D-01
MO Center= -3.3D-01, 4.6D-01, -6.8D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.170776 6 C py 66 0.167714 3 C py
123 0.161838 5 C px 36 0.150301 2 C px
7 -0.144569 1 C px 94 -0.142420 4 C px
62 0.118284 3 C py 149 0.118434 6 C py
119 0.114356 5 C px 32 0.105981 2 C px
Vector 27 Occ=2.000000D+00 E=-4.789560D-01
MO Center= -8.6D-01, 2.5D-01, 1.1D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.203267 7 Cl py 8 0.151521 1 C py
64 0.151686 3 C s 182 -0.142199 7 Cl py
151 -0.122305 6 C s 180 -0.116867 7 Cl s
300 0.116285 11 H s 124 -0.114296 5 C py
299 0.111218 11 H s 4 0.106455 1 C py
Vector 28 Occ=2.000000D+00 E=-4.722484D-01
MO Center= 2.2D+00, 5.7D-01, -6.8D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.226535 1 C s 220 -0.221555 8 C pz
278 -0.158342 10 O pz 248 0.156046 9 O py
216 -0.150010 8 C pz 250 -0.131848 9 O s
282 -0.132123 10 O pz 277 0.124445 10 O py
72 -0.122572 3 C s 246 -0.119102 9 O s
Vector 29 Occ=2.000000D+00 E=-4.622043D-01
MO Center= -6.5D-01, 6.8D-02, -1.4D-04, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.181595 7 Cl py 95 -0.144996 4 C py
320 0.139794 13 H s 124 -0.136731 5 C py
37 -0.128265 2 C py 182 -0.124018 7 Cl py
300 -0.122216 11 H s 8 -0.120177 1 C py
180 -0.113617 7 Cl s 7 0.111522 1 C px
Vector 30 Occ=2.000000D+00 E=-4.613071D-01
MO Center= 2.2D+00, 9.6D-02, -2.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 0.236988 9 O s 246 0.193686 9 O s
219 0.188348 8 C py 14 0.176612 1 C s
248 -0.173313 9 O py 249 -0.174014 9 O pz
247 0.136199 9 O px 278 -0.135753 10 O pz
215 0.131113 8 C py 253 -0.128561 9 O pz
Vector 31 Occ=2.000000D+00 E=-4.220228D-01
MO Center= -2.5D-01, 2.1D-01, 4.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.172140 7 Cl pz 125 0.166271 5 C pz
130 -0.142753 5 C s 154 0.127181 6 C pz
225 -0.124622 8 C s 276 -0.124777 10 O px
14 0.121955 1 C s 96 0.114627 4 C pz
183 -0.107702 7 Cl pz 129 0.106373 5 C pz
Vector 32 Occ=2.000000D+00 E=-4.209273D-01
MO Center= 1.8D-02, 7.6D-01, 1.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 -0.215848 10 O px 72 0.210899 3 C s
130 -0.176494 5 C s 280 -0.167639 10 O px
152 -0.150146 6 C px 272 -0.149683 10 O px
279 -0.145411 10 O s 36 -0.118026 2 C px
192 -0.112902 7 Cl pz 7 0.111768 1 C px
Vector 33 Occ=2.000000D+00 E=-3.972312D-01
MO Center= 7.2D-01, 4.5D-01, 4.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 0.200538 10 O px 130 0.167628 5 C s
218 -0.160210 8 C px 72 -0.157762 3 C s
280 0.158357 10 O px 279 0.150372 10 O s
225 0.147993 8 C s 248 -0.147063 9 O py
272 0.140066 10 O px 94 -0.137672 4 C px
Vector 34 Occ=2.000000D+00 E=-3.932348D-01
MO Center= -5.9D-01, 2.6D-01, -6.4D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.177768 3 C py 95 -0.166467 4 C py
191 -0.150643 7 Cl py 37 -0.146919 2 C py
153 -0.145224 6 C py 8 0.138352 1 C py
190 -0.131340 7 Cl px 62 0.125153 3 C py
124 0.124931 5 C py 300 0.119890 11 H s
Vector 35 Occ=2.000000D+00 E=-3.599831D-01
MO Center= -9.8D-01, -6.2D-01, 3.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.405198 7 Cl pz 183 -0.250947 7 Cl pz
195 0.246024 7 Cl pz 189 0.188107 7 Cl pz
72 0.169982 3 C s 38 -0.159027 2 C pz
67 -0.128115 3 C pz 9 -0.121371 1 C pz
42 -0.119211 2 C pz 34 -0.104315 2 C pz
Vector 36 Occ=2.000000D+00 E=-3.415331D-01
MO Center= 2.5D+00, 7.6D-01, -2.9D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.798493 3 C s 14 -0.492664 1 C s
130 -0.298298 5 C s 44 -0.296401 2 C px
278 0.279876 10 O pz 249 -0.261437 9 O pz
282 0.255832 10 O pz 253 -0.219598 9 O pz
274 0.191352 10 O pz 102 -0.180763 4 C px
Vector 37 Occ=2.000000D+00 E=-3.328776D-01
MO Center= -1.9D+00, -2.1D+00, 1.2D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.486289 7 Cl px 193 0.327619 7 Cl px
181 -0.304412 7 Cl px 191 -0.241928 7 Cl py
187 0.231950 7 Cl px 14 -0.228667 1 C s
194 -0.162869 7 Cl py 182 0.151701 7 Cl py
97 -0.124202 4 C s 155 0.116947 6 C s
Vector 38 Occ=2.000000D+00 E=-3.034020D-01
MO Center= 1.5D+00, 1.9D-01, -2.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.265509 9 O px 251 0.240697 9 O px
243 0.183741 9 O px 248 0.175888 9 O py
72 0.153970 3 C s 252 0.153189 9 O py
130 -0.149541 5 C s 244 0.122507 9 O py
9 -0.118944 1 C pz 154 -0.118937 6 C pz
Vector 39 Occ=2.000000D+00 E=-2.907180D-01
MO Center= 6.6D-01, 2.6D-01, -1.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.215704 9 O px 251 0.196496 9 O px
67 -0.173477 3 C pz 154 0.162882 6 C pz
96 -0.157227 4 C pz 9 0.151977 1 C pz
243 0.149329 9 O px 71 -0.134784 3 C pz
249 0.134766 9 O pz 158 0.133969 6 C pz
Vector 40 Occ=2.000000D+00 E=-2.776468D-01
MO Center= -1.0D+00, -3.7D-01, 9.8D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.324366 7 Cl pz 195 0.235301 7 Cl pz
125 -0.200739 5 C pz 38 0.198163 2 C pz
183 -0.197685 7 Cl pz 42 0.176061 2 C pz
129 -0.167163 5 C pz 189 0.152003 7 Cl pz
96 -0.145101 4 C pz 34 0.131051 2 C pz
Vector 41 Occ=0.000000D+00 E=-7.817454D-02
MO Center= 2.4D-01, 4.5D-01, -3.5D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.388215 3 C pz 162 0.289183 6 C pz
158 0.279006 6 C pz 71 0.252056 3 C pz
46 -0.228040 2 C pz 224 0.209118 8 C pz
154 0.202728 6 C pz 67 0.194016 3 C pz
104 -0.189656 4 C pz 42 -0.181731 2 C pz
Vector 42 Occ=0.000000D+00 E=-5.174378D-02
MO Center= -6.1D-01, 4.8D-01, 4.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -0.438560 2 C pz 17 0.425164 1 C pz
133 -0.384257 5 C pz 104 0.334503 4 C pz
13 0.316942 1 C pz 129 -0.316042 5 C pz
42 -0.297400 2 C pz 100 0.297849 4 C pz
341 -0.239513 15 H s 283 0.227599 10 O s
Vector 43 Occ=0.000000D+00 E=-2.699105D-02
MO Center= 1.0D-01, 2.7D+00, 4.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 -1.539575 11 H s 225 1.482185 8 C s
312 -1.372112 12 H s 43 1.219960 2 C s
132 1.192541 5 C py 73 -1.096093 3 C px
15 -1.079658 1 C px 72 -0.917325 3 C s
130 0.871696 5 C s 196 0.802467 7 Cl s
Vector 44 Occ=0.000000D+00 E=-6.428782D-03
MO Center= -1.5D+00, 1.2D+00, 3.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.546031 5 C s 332 -2.081507 14 H s
196 -1.797788 7 Cl s 302 -1.802160 11 H s
160 -1.449944 6 C px 72 -1.438723 3 C s
45 -1.394981 2 C py 312 1.393621 12 H s
16 1.097317 1 C py 342 0.872590 15 H s
Vector 45 Occ=0.000000D+00 E= 1.100736D-04
MO Center= -2.3D+00, -1.6D+00, 2.7D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 5.867715 7 Cl s 132 4.812524 5 C py
72 -2.644105 3 C s 160 -2.191075 6 C px
131 2.154094 5 C px 225 2.087394 8 C s
332 -2.075267 14 H s 198 1.673556 7 Cl py
16 1.426545 1 C py 73 -1.256393 3 C px
Vector 46 Occ=0.000000D+00 E= 9.114142D-03
MO Center= -5.7D-01, 4.5D-01, 2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.541832 5 C s 14 -3.733021 1 C s
72 -3.181129 3 C s 322 -2.942419 13 H s
132 2.331499 5 C py 225 2.342099 8 C s
302 2.341363 11 H s 102 2.032573 4 C px
312 1.867599 12 H s 103 -1.825686 4 C py
Vector 47 Occ=0.000000D+00 E= 1.880708D-02
MO Center= 4.9D-01, 3.0D-01, -1.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.502257 1 C s 130 -2.328893 5 C s
322 1.150634 13 H s 103 1.056116 4 C py
74 -0.874545 3 C py 162 -0.859900 6 C pz
161 -0.799575 6 C py 132 -0.723570 5 C py
302 -0.639997 11 H s 17 0.626141 1 C pz
Vector 48 Occ=0.000000D+00 E= 2.410754D-02
MO Center= -4.9D-01, 7.3D-01, -3.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.628120 3 C s 14 -7.730667 1 C s
103 -4.009808 4 C py 332 3.916100 14 H s
322 -3.569341 13 H s 132 3.500082 5 C py
160 3.365235 6 C px 312 -2.947722 12 H s
15 -2.765834 1 C px 73 -2.641338 3 C px
Vector 49 Occ=0.000000D+00 E= 3.220516D-02
MO Center= -9.5D-01, 1.4D+00, 3.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 5.016567 11 H s 312 -4.423294 12 H s
16 -3.423485 1 C py 332 -3.427764 14 H s
15 2.823382 1 C px 45 2.589666 2 C py
160 -2.378126 6 C px 103 2.360746 4 C py
322 2.283893 13 H s 132 -2.012529 5 C py
Vector 50 Occ=0.000000D+00 E= 4.174693D-02
MO Center= -3.2D-01, -1.9D-01, -5.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.008057 3 C s 130 -5.976453 5 C s
102 -2.591632 4 C px 132 2.587853 5 C py
15 -2.570088 1 C px 14 -2.264934 1 C s
196 2.221477 7 Cl s 161 -2.122454 6 C py
322 1.708611 13 H s 73 -1.468220 3 C px
Vector 51 Occ=0.000000D+00 E= 4.595216D-02
MO Center= 1.2D-01, 4.9D-01, 4.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.872301 7 Cl s 312 -4.044873 12 H s
132 3.617959 5 C py 130 -3.510423 5 C s
45 2.720037 2 C py 131 2.409491 5 C px
322 1.962092 13 H s 159 -1.751285 6 C s
302 1.752142 11 H s 44 1.561557 2 C px
Vector 52 Occ=0.000000D+00 E= 6.162075D-02
MO Center= -4.4D-01, -6.1D-02, -3.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.818411 3 C s 312 -3.564877 12 H s
196 -2.956886 7 Cl s 16 -2.838615 1 C py
130 -2.826578 5 C s 45 2.784120 2 C py
302 2.706657 11 H s 132 -2.587795 5 C py
14 -2.209230 1 C s 342 2.187548 15 H s
Vector 53 Occ=0.000000D+00 E= 7.190355D-02
MO Center= 5.8D-01, 9.1D-01, 2.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.364061 3 C s 225 -7.618705 8 C s
132 -5.742033 5 C py 196 -5.626184 7 Cl s
159 4.967267 6 C s 131 -3.784234 5 C px
130 -2.996645 5 C s 302 2.717391 11 H s
226 2.699637 8 C px 74 -2.045305 3 C py
Vector 54 Occ=0.000000D+00 E= 7.353842D-02
MO Center= 2.0D-01, 2.2D-01, 3.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.188775 3 C s 225 -7.135309 8 C s
159 6.277554 6 C s 196 -5.252211 7 Cl s
14 -4.769150 1 C s 132 -3.774936 5 C py
131 -3.389381 5 C px 43 -3.021800 2 C s
226 2.957735 8 C px 15 2.809975 1 C px
Vector 55 Occ=0.000000D+00 E= 7.845333D-02
MO Center= -2.8D-01, -1.9D-01, 4.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.149043 3 C s 225 -10.214009 8 C s
159 9.747610 6 C s 43 -7.802934 2 C s
73 6.187552 3 C px 130 -6.077246 5 C s
16 5.254276 1 C py 102 -4.355539 4 C px
132 4.129249 5 C py 14 -3.828602 1 C s
Vector 56 Occ=0.000000D+00 E= 8.381058D-02
MO Center= 1.4D-01, 1.4D+00, 3.1D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 12.406111 8 C s 72 -10.083705 3 C s
14 9.658990 1 C s 43 9.685174 2 C s
159 -8.139951 6 C s 161 -7.272776 6 C py
15 -4.729287 1 C px 312 -4.476161 12 H s
16 -4.008050 1 C py 73 -3.900220 3 C px
Vector 57 Occ=0.000000D+00 E= 9.366443D-02
MO Center= 4.4D-01, 2.0D-01, -2.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -15.060760 5 C s 72 13.870311 3 C s
225 -13.671840 8 C s 159 9.137104 6 C s
14 6.657067 1 C s 73 5.688294 3 C px
312 -5.353469 12 H s 44 4.908689 2 C px
102 -4.645985 4 C px 45 4.408086 2 C py
Vector 58 Occ=0.000000D+00 E= 9.758479D-02
MO Center= -7.8D-03, 7.7D-01, -9.9D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 9.921204 8 C s 72 -8.026600 3 C s
159 -7.612506 6 C s 226 -4.992357 8 C px
16 -4.704013 1 C py 302 4.696262 11 H s
44 -4.256091 2 C px 131 3.929021 5 C px
161 -3.237685 6 C py 101 -3.061621 4 C s
Vector 59 Occ=0.000000D+00 E= 1.014889D-01
MO Center= -1.8D+00, 1.9D+00, 1.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 -8.109495 11 H s 16 7.401090 1 C py
132 6.030311 5 C py 130 5.901825 5 C s
14 -5.803709 1 C s 225 5.584184 8 C s
74 5.054666 3 C py 73 -4.961502 3 C px
15 -4.708232 1 C px 44 -4.040237 2 C px
Vector 60 Occ=0.000000D+00 E= 1.102981D-01
MO Center= -4.8D-01, 1.4D+00, -2.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.896634 3 C s 130 -20.023846 5 C s
225 -9.120584 8 C s 312 -8.527759 12 H s
196 7.932450 7 Cl s 45 7.460914 2 C py
160 6.883166 6 C px 132 5.827221 5 C py
332 5.477580 14 H s 159 5.341931 6 C s
Vector 61 Occ=0.000000D+00 E= 1.117198D-01
MO Center= -7.9D-01, -1.4D-01, -4.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.604224 3 C s 130 -11.892259 5 C s
225 -8.645841 8 C s 159 5.271353 6 C s
160 4.494698 6 C px 332 4.260519 14 H s
226 3.212045 8 C px 103 -2.792783 4 C py
73 2.731800 3 C px 43 -2.452934 2 C s
Vector 62 Occ=0.000000D+00 E= 1.184113D-01
MO Center= -6.6D-01, 3.9D-02, 1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.852212 1 C s 225 -4.265831 8 C s
196 -3.737866 7 Cl s 132 -3.609011 5 C py
159 3.295315 6 C s 73 2.904810 3 C px
162 2.879326 6 C pz 72 -2.654632 3 C s
15 2.593519 1 C px 44 2.467607 2 C px
Vector 63 Occ=0.000000D+00 E= 1.212887D-01
MO Center= -2.4D+00, -3.1D-02, -4.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 33.561959 1 C s 72 -20.794306 3 C s
130 -15.492160 5 C s 131 11.374254 5 C px
160 -10.777944 6 C px 161 -9.782832 6 C py
332 -9.530146 14 H s 44 8.871774 2 C px
15 7.687201 1 C px 196 7.511836 7 Cl s
Vector 64 Occ=0.000000D+00 E= 1.223857D-01
MO Center= -2.4D-01, -5.3D-01, 3.1D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.096599 3 C s 196 7.706021 7 Cl s
14 -7.299019 1 C s 132 7.106111 5 C py
225 6.810302 8 C s 130 -5.846249 5 C s
44 -5.626350 2 C px 159 -4.985200 6 C s
103 -4.468282 4 C py 73 -3.862219 3 C px
Vector 65 Occ=0.000000D+00 E= 1.250560D-01
MO Center= -7.4D-01, -3.9D-01, -5.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.250695 5 C s 225 5.027821 8 C s
14 -4.531093 1 C s 160 -4.060740 6 C px
72 -4.035755 3 C s 159 -2.415094 6 C s
332 -2.383182 14 H s 75 -2.209285 3 C pz
44 -2.138732 2 C px 228 1.863461 8 C pz
Vector 66 Occ=0.000000D+00 E= 1.280218D-01
MO Center= -4.6D-01, -4.0D-01, 3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 5.519942 4 C py 14 -4.301180 1 C s
130 3.937237 5 C s 322 3.763454 13 H s
225 -3.289665 8 C s 75 3.019767 3 C pz
196 -2.922159 7 Cl s 132 -2.837698 5 C py
161 2.833055 6 C py 102 -2.714740 4 C px
Vector 67 Occ=0.000000D+00 E= 1.325853D-01
MO Center= 4.0D-01, -1.2D+00, -8.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.535243 1 C s 103 11.692566 4 C py
72 -11.504536 3 C s 322 10.993587 13 H s
130 -10.581442 5 C s 132 -7.906088 5 C py
225 -6.432246 8 C s 44 6.015801 2 C px
74 -5.976576 3 C py 73 5.928419 3 C px
Vector 68 Occ=0.000000D+00 E= 1.469692D-01
MO Center= 5.9D-01, 5.9D-01, -2.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.843649 5 C s 312 9.052868 12 H s
16 8.011376 1 C py 45 -7.648351 2 C py
43 -7.171079 2 C s 161 6.837486 6 C py
302 -5.781960 11 H s 72 -5.156088 3 C s
227 4.932725 8 C py 14 -4.831134 1 C s
Vector 69 Occ=0.000000D+00 E= 1.562015D-01
MO Center= -1.3D-01, 4.7D-01, 1.0D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.319495 5 C s 72 -21.326950 3 C s
15 10.390477 1 C px 103 7.876956 4 C py
161 7.391802 6 C py 196 -6.929184 7 Cl s
302 5.625855 11 H s 160 -5.514061 6 C px
102 4.813912 4 C px 73 4.781703 3 C px
Vector 70 Occ=0.000000D+00 E= 1.594794D-01
MO Center= -3.6D-01, 1.5D-01, 1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.976725 3 C s 225 -15.336678 8 C s
159 11.762225 6 C s 14 -9.345883 1 C s
161 8.836425 6 C py 15 8.326934 1 C px
43 -5.552153 2 C s 302 5.390379 11 H s
226 5.162663 8 C px 312 -4.524825 12 H s
Vector 71 Occ=0.000000D+00 E= 1.630963D-01
MO Center= -1.3D-01, 1.1D+00, 2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.132639 5 C s 16 14.560486 1 C py
14 -12.016038 1 C s 43 -10.487863 2 C s
45 -9.357012 2 C py 161 8.998340 6 C py
159 8.892432 6 C s 102 7.952691 4 C px
225 -7.649021 8 C s 302 -6.343977 11 H s
Vector 72 Occ=0.000000D+00 E= 1.716117D-01
MO Center= -7.1D-01, 1.4D-01, -1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -28.046400 5 C s 14 26.056983 1 C s
225 -16.916740 8 C s 161 -11.670705 6 C py
159 11.300644 6 C s 44 10.191734 2 C px
73 7.993416 3 C px 131 7.782679 5 C px
196 6.975820 7 Cl s 43 -5.912206 2 C s
Vector 73 Occ=0.000000D+00 E= 1.772845D-01
MO Center= -1.8D-01, 7.3D-01, -4.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 34.060237 5 C s 72 -18.543227 3 C s
161 11.531755 6 C py 14 -10.484653 1 C s
102 10.341360 4 C px 15 9.892554 1 C px
16 7.659990 1 C py 75 6.902709 3 C pz
46 -5.935061 2 C pz 159 5.857014 6 C s
Vector 74 Occ=0.000000D+00 E= 1.814000D-01
MO Center= -3.9D-01, -4.2D-02, 1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.421453 5 C s 72 -19.179901 3 C s
133 7.606256 5 C pz 161 7.535958 6 C py
102 6.981962 4 C px 14 -6.011740 1 C s
16 5.243656 1 C py 15 4.915684 1 C px
162 -4.742852 6 C pz 74 4.599620 3 C py
Vector 75 Occ=0.000000D+00 E= 1.932040D-01
MO Center= -3.0D-01, 1.2D+00, 1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 53.405448 3 C s 14 -38.977526 1 C s
130 -17.506026 5 C s 44 -15.703091 2 C px
132 14.110259 5 C py 102 -13.726815 4 C px
103 -12.073282 4 C py 45 9.796461 2 C py
196 9.806698 7 Cl s 15 -6.775516 1 C px
Vector 76 Occ=0.000000D+00 E= 1.981797D-01
MO Center= -3.0D-02, 4.7D-01, -6.6D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 60.952318 3 C s 14 -36.336757 1 C s
131 -19.534084 5 C px 196 -16.700674 7 Cl s
225 -16.710440 8 C s 44 -11.837644 2 C px
130 -11.854516 5 C s 159 9.408921 6 C s
160 8.944912 6 C px 103 -8.551931 4 C py
Vector 77 Occ=0.000000D+00 E= 2.005318D-01
MO Center= -3.6D-01, 3.0D-01, 4.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 44.367490 1 C s 130 -27.956201 5 C s
132 -24.376176 5 C py 196 -17.521338 7 Cl s
225 -15.788499 8 C s 73 15.059493 3 C px
74 -11.660960 3 C py 161 -10.655350 6 C py
159 9.729433 6 C s 16 -9.225112 1 C py
Vector 78 Occ=0.000000D+00 E= 2.076791D-01
MO Center= 1.2D+00, 7.5D-01, 7.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.418594 1 C s 43 15.121577 2 C s
159 -12.638940 6 C s 225 12.656479 8 C s
161 -12.143997 6 C py 130 -10.965898 5 C s
15 -9.861591 1 C px 16 -9.073256 1 C py
72 -8.290630 3 C s 73 -6.596302 3 C px
Vector 79 Occ=0.000000D+00 E= 2.152588D-01
MO Center= -7.1D-01, 6.8D-01, -4.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 34.079271 3 C s 130 -31.887505 5 C s
15 -24.694972 1 C px 43 24.569015 2 C s
159 -24.678463 6 C s 73 -21.653380 3 C px
225 16.010728 8 C s 161 -13.974254 6 C py
45 13.522059 2 C py 16 -12.800588 1 C py
Vector 80 Occ=0.000000D+00 E= 2.362817D-01
MO Center= 6.0D-01, 1.2D+00, -1.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 53.395505 8 C s 72 -47.370991 3 C s
159 -45.431873 6 C s 43 24.087550 2 C s
73 -20.847594 3 C px 16 -16.079646 1 C py
44 -15.957502 2 C px 15 -13.612302 1 C px
130 13.056821 5 C s 226 -12.780675 8 C px
Vector 81 Occ=0.000000D+00 E= 2.435799D-01
MO Center= -7.4D-01, 3.2D-01, 7.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.960244 1 C s 72 -22.435236 3 C s
43 22.167561 2 C s 161 -21.175542 6 C py
196 -19.633172 7 Cl s 225 16.560483 8 C s
159 -14.121287 6 C s 132 -12.683029 5 C py
16 -11.036652 1 C py 15 -10.283656 1 C px
Vector 82 Occ=0.000000D+00 E= 2.469631D-01
MO Center= 4.1D-02, 2.3D-01, -8.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 44.678132 8 C s 130 40.005254 5 C s
159 -34.903283 6 C s 72 -33.742808 3 C s
73 -23.325935 3 C px 43 21.612046 2 C s
14 -17.999038 1 C s 196 -17.221055 7 Cl s
44 -15.750731 2 C px 15 -15.385359 1 C px
Vector 83 Occ=0.000000D+00 E= 2.540782D-01
MO Center= -2.3D-01, 3.2D-01, 2.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 22.047911 8 C s 159 -19.348253 6 C s
130 -16.495814 5 C s 161 -15.661367 6 C py
14 14.913358 1 C s 72 -13.490604 3 C s
15 -12.555143 1 C px 43 12.577278 2 C s
131 10.089628 5 C px 102 -7.193942 4 C px
Vector 84 Occ=0.000000D+00 E= 2.612667D-01
MO Center= -1.3D-01, 7.2D-02, -1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 38.838742 5 C s 72 -24.311867 3 C s
15 13.230428 1 C px 161 11.720114 6 C py
14 -10.931272 1 C s 102 10.328946 4 C px
160 -8.834850 6 C px 159 8.212530 6 C s
43 -7.117769 2 C s 16 7.013197 1 C py
Vector 85 Occ=0.000000D+00 E= 2.638917D-01
MO Center= -1.4D-01, 7.7D-01, -2.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.383499 3 C s 14 -30.974718 1 C s
130 -18.318620 5 C s 103 -15.143221 4 C py
45 15.011943 2 C py 44 -14.293222 2 C px
15 -13.565856 1 C px 131 -12.088102 5 C px
16 -11.461814 1 C py 43 11.071666 2 C s
Vector 86 Occ=0.000000D+00 E= 2.719866D-01
MO Center= 1.8D+00, 8.5D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -24.701311 8 C s 14 23.962192 1 C s
159 22.935772 6 C s 44 18.247301 2 C px
73 18.127034 3 C px 43 -16.915707 2 C s
72 -15.821033 3 C s 15 15.583453 1 C px
196 10.861643 7 Cl s 131 7.161232 5 C px
Vector 87 Occ=0.000000D+00 E= 2.849880D-01
MO Center= 2.2D+00, 5.1D-02, -7.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.285987 6 C s 15 11.773744 1 C px
225 -11.482613 8 C s 44 9.090897 2 C px
43 -7.748912 2 C s 73 6.756303 3 C px
196 6.712780 7 Cl s 161 6.661066 6 C py
72 -6.323983 3 C s 130 6.081795 5 C s
Vector 88 Occ=0.000000D+00 E= 2.932076D-01
MO Center= 4.4D-01, 7.1D-01, 1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -51.317939 3 C s 14 47.452701 1 C s
44 16.677894 2 C px 131 14.239092 5 C px
103 12.933657 4 C py 161 -10.214015 6 C py
160 -9.980149 6 C px 102 9.296933 4 C px
74 -9.034176 3 C py 15 8.265391 1 C px
Vector 89 Occ=0.000000D+00 E= 2.969526D-01
MO Center= 1.7D+00, 1.0D+00, 6.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.845919 1 C py 225 -11.372184 8 C s
45 -10.727750 2 C py 72 -9.452374 3 C s
130 9.375687 5 C s 159 8.618283 6 C s
44 8.113213 2 C px 14 7.803411 1 C s
43 -7.582051 2 C s 302 -7.249336 11 H s
Vector 90 Occ=0.000000D+00 E= 3.056336D-01
MO Center= 2.5D+00, 8.8D-01, -2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.025735 3 C s 130 -15.116136 5 C s
14 -13.943576 1 C s 45 10.209738 2 C py
44 -8.349788 2 C px 131 -7.582473 5 C px
160 6.984925 6 C px 74 -6.782115 3 C py
227 6.500663 8 C py 15 -6.251129 1 C px
Vector 91 Occ=0.000000D+00 E= 3.105781D-01
MO Center= 1.6D+00, 1.2D-01, -2.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 22.291226 5 C s 72 -18.211589 3 C s
16 8.823325 1 C py 73 -8.752049 3 C px
102 7.282611 4 C px 45 -6.334366 2 C py
302 -4.874107 11 H s 44 4.782888 2 C px
196 -4.778043 7 Cl s 103 4.572783 4 C py
Vector 92 Occ=0.000000D+00 E= 3.149062D-01
MO Center= 1.7D-02, 2.9D-01, 2.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 21.897976 8 C s 44 -17.134631 2 C px
159 -16.662783 6 C s 43 13.527614 2 C s
14 -13.013375 1 C s 73 -11.941102 3 C px
103 -11.987593 4 C py 196 -11.360203 7 Cl s
160 -7.843082 6 C px 72 7.537836 3 C s
Vector 93 Occ=0.000000D+00 E= 3.236812D-01
MO Center= 1.1D-01, 1.5D-01, -2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 23.731906 5 C s 225 -16.388939 8 C s
72 -15.503428 3 C s 43 -14.154649 2 C s
159 13.805064 6 C s 102 13.427646 4 C px
44 12.986446 2 C px 16 12.387830 1 C py
160 10.634479 6 C px 161 10.436192 6 C py
Vector 94 Occ=0.000000D+00 E= 3.362303D-01
MO Center= 1.4D+00, 1.2D+00, 1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.260489 3 C s 130 -16.430807 5 C s
159 11.976932 6 C s 73 11.790793 3 C px
225 -11.539096 8 C s 283 -11.104711 10 O s
16 9.228526 1 C py 132 8.966222 5 C py
102 -8.742446 4 C px 160 8.762713 6 C px
Vector 95 Occ=0.000000D+00 E= 3.452315D-01
MO Center= 6.5D-01, -1.1D-01, -3.3D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 28.762371 1 C s 130 -24.978604 5 C s
225 -19.658337 8 C s 73 15.709565 3 C px
159 14.960759 6 C s 102 -13.210890 4 C px
15 12.043008 1 C px 44 11.274935 2 C px
131 10.963860 5 C px 74 -10.100129 3 C py
Vector 96 Occ=0.000000D+00 E= 3.634255D-01
MO Center= 9.9D-01, 2.2D-02, -1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.126968 6 C s 43 -7.331668 2 C s
15 6.728567 1 C px 225 -6.532228 8 C s
73 6.403451 3 C px 161 5.919303 6 C py
283 -5.728731 10 O s 254 5.636928 9 O s
102 -5.460012 4 C px 39 -5.427908 2 C s
Vector 97 Occ=0.000000D+00 E= 3.833512D-01
MO Center= 2.9D-01, -2.5D-01, -4.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.127671 3 C s 130 -18.448936 5 C s
15 -11.576896 1 C px 14 -9.806120 1 C s
102 -8.076024 4 C px 44 -7.991123 2 C px
103 -7.360802 4 C py 43 6.813417 2 C s
159 -5.436772 6 C s 73 -5.360548 3 C px
Vector 98 Occ=0.000000D+00 E= 4.000666D-01
MO Center= -2.9D-01, 7.3D-01, 1.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.425203 1 C s 73 11.350843 3 C px
159 7.044786 6 C s 72 -6.863715 3 C s
132 -6.538686 5 C py 283 -6.550457 10 O s
225 -6.489136 8 C s 39 5.833490 2 C s
15 5.672448 1 C px 44 4.429059 2 C px
Vector 99 Occ=0.000000D+00 E= 4.077976D-01
MO Center= -6.6D-01, -5.2D-01, 6.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.245668 3 C s 130 -15.070330 5 C s
225 -13.672581 8 C s 159 9.569793 6 C s
102 -7.586715 4 C px 73 5.632724 3 C px
39 -4.393166 2 C s 43 -4.135237 2 C s
227 -3.781995 8 C py 103 -3.651643 4 C py
Vector 100 Occ=0.000000D+00 E= 4.144737D-01
MO Center= 8.6D-03, -1.6D-01, -8.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.563188 3 C s 130 -18.500116 5 C s
102 -6.627416 4 C px 225 -4.921738 8 C s
16 -4.680979 1 C py 45 4.476221 2 C py
126 4.105133 5 C s 97 3.596680 4 C s
10 -3.314961 1 C s 68 3.280194 3 C s
Vector 101 Occ=0.000000D+00 E= 4.161070D-01
MO Center= -8.6D-01, -1.1D+00, -2.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 5.052647 9 O s 74 4.821294 3 C py
16 4.631314 1 C py 126 -4.610746 5 C s
102 -4.513604 4 C px 130 4.443341 5 C s
221 -3.690302 8 C s 14 -3.021380 1 C s
39 2.957227 2 C s 97 2.960394 4 C s
Vector 102 Occ=0.000000D+00 E= 4.273452D-01
MO Center= -7.5D-01, -6.1D-02, -1.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -16.830467 3 C s 14 16.145256 1 C s
225 13.510970 8 C s 43 10.103315 2 C s
159 -9.819978 6 C s 161 -8.025533 6 C py
16 -6.443750 1 C py 160 -6.058536 6 C px
97 5.181333 4 C s 332 -4.555392 14 H s
Vector 103 Occ=0.000000D+00 E= 4.377816D-01
MO Center= -5.5D-01, -7.0D-01, -9.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.719397 3 C s 159 6.355663 6 C s
102 -6.038438 4 C px 103 -5.113715 4 C py
73 5.001889 3 C px 225 -4.555029 8 C s
196 -4.478775 7 Cl s 227 -3.592417 8 C py
70 3.461369 3 C py 130 -3.162553 5 C s
Vector 104 Occ=0.000000D+00 E= 4.416607D-01
MO Center= -1.4D+00, -1.2D+00, -2.6D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.813188 3 C s 130 -4.706840 5 C s
126 3.112810 5 C s 44 -3.094261 2 C px
14 -2.995633 1 C s 254 -2.882147 9 O s
10 2.588160 1 C s 103 -2.289973 4 C py
45 2.135269 2 C py 131 -1.929743 5 C px
Vector 105 Occ=0.000000D+00 E= 4.442275D-01
MO Center= -1.4D+00, -1.3D+00, 1.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.352537 3 C s 225 -10.031102 8 C s
159 9.523145 6 C s 43 -7.582860 2 C s
73 7.273102 3 C px 14 -4.581836 1 C s
161 4.384245 6 C py 103 -3.888725 4 C py
15 3.839276 1 C px 102 -3.637370 4 C px
Vector 106 Occ=0.000000D+00 E= 4.551491D-01
MO Center= -7.1D-01, 8.8D-01, 6.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.963835 3 C s 73 -13.749603 3 C px
43 11.830104 2 C s 159 -11.200539 6 C s
14 -10.158939 1 C s 15 -7.498070 1 C px
225 7.452666 8 C s 45 7.218750 2 C py
130 -6.276251 5 C s 39 -6.000477 2 C s
Vector 107 Occ=0.000000D+00 E= 4.635436D-01
MO Center= -6.4D-01, -7.9D-01, 1.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.043554 5 C s 72 -15.357408 3 C s
97 11.108679 4 C s 196 -9.981846 7 Cl s
14 -8.975448 1 C s 132 -8.570809 5 C py
161 8.332770 6 C py 131 -7.293173 5 C px
102 7.213226 4 C px 103 7.191641 4 C py
Vector 108 Occ=0.000000D+00 E= 4.721970D-01
MO Center= -8.7D-01, 1.6D-01, -3.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.321482 3 C s 130 -17.427883 5 C s
225 -9.218657 8 C s 14 -7.686194 1 C s
102 -7.656300 4 C px 159 7.501593 6 C s
155 -6.433052 6 C s 103 -5.774661 4 C py
196 5.491685 7 Cl s 10 5.333973 1 C s
Vector 109 Occ=0.000000D+00 E= 4.835364D-01
MO Center= -1.1D+00, -1.2D-01, 1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 17.243564 5 C s 132 9.110406 5 C py
72 -8.944880 3 C s 14 -8.103346 1 C s
196 8.074982 7 Cl s 15 7.281192 1 C px
159 7.138648 6 C s 161 7.010664 6 C py
10 6.766185 1 C s 43 -6.457784 2 C s
Vector 110 Occ=0.000000D+00 E= 4.878673D-01
MO Center= -4.5D-01, -1.3D-01, 9.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.239741 1 C s 130 -6.160776 5 C s
102 -5.295133 4 C px 10 -4.740860 1 C s
73 4.363900 3 C px 97 4.083209 4 C s
321 3.835941 13 H s 99 3.442040 4 C py
40 -3.391679 2 C px 45 -3.299847 2 C py
Vector 111 Occ=0.000000D+00 E= 4.972737D-01
MO Center= 1.3D-01, 6.6D-01, 3.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.843954 3 C s 225 -17.925034 8 C s
159 15.065696 6 C s 221 -14.608706 8 C s
43 -11.347299 2 C s 130 -10.762348 5 C s
73 7.918863 3 C px 16 7.293012 1 C py
39 6.157094 2 C s 102 -5.838230 4 C px
Vector 112 Occ=0.000000D+00 E= 5.034223D-01
MO Center= -6.5D-01, 1.1D+00, 1.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.066013 3 C s 130 -17.682213 5 C s
225 -16.644570 8 C s 159 10.325636 6 C s
221 -8.267276 8 C s 131 -5.959521 5 C px
283 5.462565 10 O s 102 -5.184815 4 C px
132 -4.272857 5 C py 160 4.027459 6 C px
Vector 113 Occ=0.000000D+00 E= 5.184023D-01
MO Center= -1.8D-01, 4.3D-01, 3.4D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.277663 3 C s 130 -16.289198 5 C s
225 -15.860036 8 C s 159 9.535539 6 C s
131 -5.935305 5 C px 68 -5.204762 3 C s
196 -4.690357 7 Cl s 102 -4.628611 4 C px
126 4.606791 5 C s 226 4.519183 8 C px
Vector 114 Occ=0.000000D+00 E= 5.268299D-01
MO Center= -9.6D-01, -8.4D-01, 5.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.467495 3 C s 130 -22.336581 5 C s
196 -20.045987 7 Cl s 132 -16.912851 5 C py
126 12.089515 5 C s 131 -9.958767 5 C px
225 -9.770463 8 C s 43 6.975642 2 C s
16 -6.939002 1 C py 102 -6.192607 4 C px
Vector 115 Occ=0.000000D+00 E= 5.375544D-01
MO Center= 1.9D-01, 9.6D-01, 1.4D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 8.497859 8 C s 196 -7.915577 7 Cl s
159 -7.361202 6 C s 132 -5.877443 5 C py
44 -5.780875 2 C px 43 5.514566 2 C s
341 5.185535 15 H s 72 -5.040473 3 C s
283 -4.154246 10 O s 221 3.761618 8 C s
Vector 116 Occ=0.000000D+00 E= 5.506193D-01
MO Center= 4.0D-02, 3.8D-01, -3.7D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 11.659460 8 C s 72 -10.577195 3 C s
159 -8.748533 6 C s 132 5.359609 5 C py
155 -5.103464 6 C s 43 4.535611 2 C s
196 4.428757 7 Cl s 73 -4.340321 3 C px
221 4.063439 8 C s 97 3.935298 4 C s
Vector 117 Occ=0.000000D+00 E= 5.622159D-01
MO Center= 3.7D-01, 1.7D-01, -5.4D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.009491 3 C s 14 -12.181055 1 C s
68 -10.574298 3 C s 225 -10.280836 8 C s
130 -8.676810 5 C s 159 7.336378 6 C s
39 5.957965 2 C s 43 -5.453537 2 C s
131 -4.484016 5 C px 102 -4.455605 4 C px
Vector 118 Occ=0.000000D+00 E= 5.751827D-01
MO Center= -9.5D-02, 3.1D-01, 1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.524023 3 C s 130 -15.570006 5 C s
10 10.314289 1 C s 15 -9.482881 1 C px
102 -8.556053 4 C px 45 8.261751 2 C py
14 -8.119683 1 C s 159 -7.352065 6 C s
155 -7.271102 6 C s 44 -7.082167 2 C px
Vector 119 Occ=0.000000D+00 E= 5.796723D-01
MO Center= -5.3D-01, 5.8D-01, 1.1D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 6.017691 8 C s 130 5.495158 5 C s
14 -5.103467 1 C s 16 3.712481 1 C py
10 3.619211 1 C s 68 -3.073319 3 C s
102 2.505516 4 C px 161 2.375935 6 C py
43 -2.046348 2 C s 132 2.004190 5 C py
Vector 120 Occ=0.000000D+00 E= 5.876970D-01
MO Center= -1.3D-01, 8.8D-01, 1.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.030893 5 C s 39 -13.801018 2 C s
196 -10.985707 7 Cl s 10 10.114444 1 C s
68 8.646887 3 C s 72 -5.890341 3 C s
132 -5.894831 5 C py 14 -5.790966 1 C s
221 -5.671084 8 C s 161 4.854246 6 C py
Vector 121 Occ=0.000000D+00 E= 5.964609D-01
MO Center= -4.6D-01, 1.3D+00, -2.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 10.004991 1 C py 221 8.228287 8 C s
44 8.098805 2 C px 10 7.791792 1 C s
14 6.799255 1 C s 196 6.485542 7 Cl s
132 6.365378 5 C py 72 -6.003747 3 C s
301 -5.959650 11 H s 302 -4.947495 11 H s
Vector 122 Occ=0.000000D+00 E= 6.027712D-01
MO Center= -1.5D-01, 1.1D+00, -2.8D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 27.327492 3 C s 14 -22.710301 1 C s
225 -10.324625 8 C s 161 9.954989 6 C py
159 9.138922 6 C s 10 8.633729 1 C s
131 -7.688991 5 C px 43 -6.674107 2 C s
155 -6.229282 6 C s 39 -5.223247 2 C s
Vector 123 Occ=0.000000D+00 E= 6.111816D-01
MO Center= -8.6D-01, 8.5D-01, 4.0D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.391295 5 C s 14 -10.919846 1 C s
16 8.673698 1 C py 43 -7.218625 2 C s
155 -7.132206 6 C s 45 -6.359146 2 C py
132 6.037854 5 C py 39 5.796100 2 C s
159 5.822025 6 C s 15 5.665338 1 C px
Vector 124 Occ=0.000000D+00 E= 6.187869D-01
MO Center= -1.9D-02, 4.0D-01, 1.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.077147 3 C s 225 -7.381479 8 C s
159 7.321744 6 C s 155 -7.050328 6 C s
39 6.187213 2 C s 102 -5.344648 4 C px
73 5.299537 3 C px 126 4.944768 5 C s
16 4.859700 1 C py 97 -4.843255 4 C s
Vector 125 Occ=0.000000D+00 E= 6.291378D-01
MO Center= 6.3D-01, 9.9D-01, -2.8D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 10.377315 1 C px 225 -9.478987 8 C s
159 9.099734 6 C s 43 -7.529940 2 C s
73 7.333108 3 C px 221 -5.985519 8 C s
45 -5.771943 2 C py 126 5.764905 5 C s
14 5.460800 1 C s 72 -5.104220 3 C s
Vector 126 Occ=0.000000D+00 E= 6.342393D-01
MO Center= -7.1D-01, -3.4D-01, 4.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 18.093941 7 Cl s 130 16.738878 5 C s
132 14.191067 5 C py 72 -12.593556 3 C s
14 -11.839991 1 C s 43 -9.790794 2 C s
161 8.761730 6 C py 221 8.584214 8 C s
16 7.246670 1 C py 180 -7.280815 7 Cl s
Vector 127 Occ=0.000000D+00 E= 6.410543D-01
MO Center= -1.0D+00, -4.5D-01, 1.7D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 21.249822 8 C s 130 20.575066 5 C s
159 -16.017847 6 C s 14 -14.076475 1 C s
73 -13.222852 3 C px 126 -13.070117 5 C s
196 -12.424399 7 Cl s 72 -11.116577 3 C s
43 10.665372 2 C s 155 10.281611 6 C s
Vector 128 Occ=0.000000D+00 E= 6.460917D-01
MO Center= -8.1D-01, 4.3D-01, 2.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.571765 3 C s 196 -5.873891 7 Cl s
14 -5.601820 1 C s 130 -5.438944 5 C s
225 -5.258230 8 C s 102 -4.451830 4 C px
68 -4.293323 3 C s 221 4.272644 8 C s
159 4.212830 6 C s 131 -3.604747 5 C px
Vector 129 Occ=0.000000D+00 E= 6.511135D-01
MO Center= -1.0D+00, 5.0D-01, -3.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 40.775591 3 C s 14 -21.504504 1 C s
130 -14.272107 5 C s 160 14.025966 6 C px
225 -11.148897 8 C s 45 9.794602 2 C py
131 -9.636431 5 C px 155 -9.263108 6 C s
103 -7.635903 4 C py 68 -7.051575 3 C s
Vector 130 Occ=0.000000D+00 E= 6.618969D-01
MO Center= -5.5D-01, 7.2D-01, -6.3D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 20.480317 8 C s 159 -17.828492 6 C s
73 -13.219217 3 C px 72 -12.411629 3 C s
43 10.497642 2 C s 15 -9.464627 1 C px
44 -6.843435 2 C px 130 6.789631 5 C s
155 6.229285 6 C s 161 -5.856787 6 C py
Vector 131 Occ=0.000000D+00 E= 6.668992D-01
MO Center= -1.6D-01, -4.9D-01, -7.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 34.953355 1 C s 72 -22.342219 3 C s
103 15.418014 4 C py 130 -14.319335 5 C s
132 -12.279465 5 C py 74 -11.017177 3 C py
16 -10.903639 1 C py 131 9.798735 5 C px
160 -9.302967 6 C px 161 -8.592188 6 C py
Vector 132 Occ=0.000000D+00 E= 6.842081D-01
MO Center= 3.0D-01, 3.3D-01, 5.6D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.788596 4 C s 221 8.154935 8 C s
10 -7.165266 1 C s 72 6.632051 3 C s
155 -5.548254 6 C s 225 -5.374847 8 C s
160 4.842419 6 C px 73 4.769002 3 C px
159 4.703391 6 C s 130 -4.360617 5 C s
Vector 133 Occ=0.000000D+00 E= 6.847598D-01
MO Center= -2.6D-01, 4.0D-01, -4.8D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.582676 5 C s 196 -10.771201 7 Cl s
221 8.769066 8 C s 225 8.503687 8 C s
45 -8.334421 2 C py 159 -6.782742 6 C s
68 -6.308658 3 C s 72 -5.980419 3 C s
102 5.985913 4 C px 43 5.944366 2 C s
Vector 134 Occ=0.000000D+00 E= 7.030135D-01
MO Center= 1.5D-01, 2.4D-01, -7.2D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.639919 1 C s 225 -7.853273 8 C s
44 7.322509 2 C px 221 -6.673731 8 C s
72 -6.194214 3 C s 159 6.017234 6 C s
254 5.995563 9 O s 68 5.452232 3 C s
126 -4.984474 5 C s 39 -4.178120 2 C s
Vector 135 Occ=0.000000D+00 E= 7.242143D-01
MO Center= -3.4D-02, 3.1D-01, -4.6D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -11.967651 3 C s 14 10.916065 1 C s
97 -10.106052 4 C s 225 -9.648095 8 C s
44 8.193484 2 C px 15 7.353397 1 C px
159 7.159413 6 C s 196 6.836182 7 Cl s
68 6.776833 3 C s 155 -5.874381 6 C s
Vector 136 Occ=0.000000D+00 E= 7.262020D-01
MO Center= 6.9D-01, 5.8D-01, -9.3D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.127814 3 C s 39 9.153581 2 C s
130 -8.376973 5 C s 69 7.694163 3 C px
222 7.450584 8 C px 221 -5.156895 8 C s
68 4.492141 3 C s 41 -3.571540 2 C py
14 -3.100090 1 C s 155 3.065363 6 C s
Vector 137 Occ=0.000000D+00 E= 7.352101D-01
MO Center= -2.4D-01, 2.7D-01, -1.0D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.826285 1 C s 126 7.830590 5 C s
97 -7.282584 4 C s 130 -6.693533 5 C s
16 -5.607895 1 C py 72 -5.458920 3 C s
68 5.232829 3 C s 74 -5.101672 3 C py
155 -4.800743 6 C s 223 -3.916436 8 C py
Vector 138 Occ=0.000000D+00 E= 7.440890D-01
MO Center= -5.8D-01, 6.2D-01, 5.5D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.481609 5 C s 97 -11.117381 4 C s
225 9.393297 8 C s 16 -9.066423 1 C py
43 8.094936 2 C s 159 -8.000652 6 C s
155 -7.742924 6 C s 39 -7.238958 2 C s
68 7.095936 3 C s 10 6.559866 1 C s
Vector 139 Occ=0.000000D+00 E= 7.682674D-01
MO Center= -5.7D-01, 1.0D-01, -4.7D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.912257 5 C s 10 6.800631 1 C s
68 6.292448 3 C s 155 -5.784489 6 C s
97 -4.990586 4 C s 39 -4.285186 2 C s
221 -3.803461 8 C s 72 3.134545 3 C s
160 -3.004805 6 C px 14 -2.867187 1 C s
Vector 140 Occ=0.000000D+00 E= 7.794735D-01
MO Center= 1.8D-01, 5.7D-01, 1.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.373025 1 C s 130 -11.289584 5 C s
70 -9.755014 3 C py 39 9.272051 2 C s
157 6.668541 6 C py 72 -5.734487 3 C s
99 -5.706524 4 C py 127 -5.725502 5 C px
97 -5.663989 4 C s 161 -5.543855 6 C py
Vector 141 Occ=0.000000D+00 E= 8.004680D-01
MO Center= -1.6D-01, 3.6D-01, -8.7D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.333635 3 C s 159 -7.951327 6 C s
225 7.908483 8 C s 43 7.018335 2 C s
221 -6.362767 8 C s 39 -6.181655 2 C s
15 -6.042023 1 C px 44 -6.029735 2 C px
130 -6.050283 5 C s 73 -5.754974 3 C px
Vector 142 Occ=0.000000D+00 E= 8.276961D-01
MO Center= 6.4D-01, 1.0D+00, 2.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.316395 3 C s 39 6.446884 2 C s
10 -6.199166 1 C s 97 -5.578486 4 C s
223 4.936038 8 C py 40 -4.711375 2 C px
283 -4.036953 10 O s 11 -3.694179 1 C px
250 3.509709 9 O s 221 -3.250260 8 C s
Vector 143 Occ=0.000000D+00 E= 8.402298D-01
MO Center= 4.5D-01, 6.5D-01, 7.2D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 8.019674 3 C py 39 -7.167425 2 C s
68 6.908599 3 C s 98 5.729876 4 C px
127 4.697313 5 C px 40 -4.385635 2 C px
128 -3.451540 5 C py 157 -3.358483 6 C py
41 2.726911 2 C py 126 2.617672 5 C s
Vector 144 Occ=0.000000D+00 E= 8.558751D-01
MO Center= 2.2D-02, 4.4D-01, 1.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.455857 3 C s 72 10.019658 3 C s
221 -6.406873 8 C s 97 -5.061236 4 C s
130 -5.066857 5 C s 283 5.052918 10 O s
196 -4.671554 7 Cl s 70 -4.181147 3 C py
156 3.921179 6 C px 132 -3.882409 5 C py
Vector 145 Occ=0.000000D+00 E= 8.769176D-01
MO Center= 5.3D-01, 5.5D-01, 1.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 8.297656 3 C py 223 -6.405989 8 C py
40 -5.809971 2 C px 68 5.668974 3 C s
39 -5.512924 2 C s 69 -5.074083 3 C px
127 4.728213 5 C px 130 4.504710 5 C s
283 4.434546 10 O s 155 4.406990 6 C s
Vector 146 Occ=0.000000D+00 E= 8.859593D-01
MO Center= -3.7D-02, 3.6D-01, -1.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.180329 3 C s 97 -8.853306 4 C s
225 -8.588426 8 C s 159 7.992241 6 C s
70 -6.841805 3 C py 99 -5.219350 4 C py
72 4.713009 3 C s 44 4.259027 2 C px
223 4.208926 8 C py 73 3.734585 3 C px
Vector 147 Occ=0.000000D+00 E= 9.043021D-01
MO Center= -5.3D-01, -2.6D-01, 8.6D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 -8.627297 5 C px 97 8.481860 4 C s
155 -7.409873 6 C s 159 4.837770 6 C s
225 -4.584964 8 C s 180 -4.331413 7 Cl s
15 3.275872 1 C px 43 -3.241272 2 C s
73 3.083823 3 C px 40 -3.033834 2 C px
Vector 148 Occ=0.000000D+00 E= 9.162087D-01
MO Center= -9.9D-01, -5.1D-01, 7.7D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 8.248086 7 Cl s 225 -6.693032 8 C s
39 -6.282849 2 C s 159 5.651535 6 C s
155 -5.130125 6 C s 72 4.189970 3 C s
41 3.951869 2 C py 126 3.890824 5 C s
70 3.580696 3 C py 12 -3.452748 1 C py
Vector 149 Occ=0.000000D+00 E= 9.501154D-01
MO Center= 2.6D-01, 2.3D-01, 9.6D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.721213 4 C s 70 7.123629 3 C py
221 5.058564 8 C s 39 -4.882729 2 C s
128 4.148434 5 C py 180 4.121255 7 Cl s
127 -3.867118 5 C px 69 -3.035583 3 C px
223 -2.640356 8 C py 254 -2.604243 9 O s
Vector 150 Occ=0.000000D+00 E= 9.582763D-01
MO Center= 3.8D-01, 2.9D-01, -7.1D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.381552 4 C s 70 8.920346 3 C py
72 7.481481 3 C s 221 -6.222143 8 C s
283 5.978358 10 O s 130 -5.372572 5 C s
126 -5.041069 5 C s 10 -4.627572 1 C s
223 -4.480701 8 C py 68 -4.360508 3 C s
Vector 151 Occ=0.000000D+00 E= 9.826093D-01
MO Center= -7.5D-01, 5.4D-01, -1.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.883793 4 C s 39 -8.369299 2 C s
10 6.055160 1 C s 130 -5.439355 5 C s
70 5.337819 3 C py 155 -5.162490 6 C s
127 -4.802875 5 C px 99 4.670711 4 C py
12 -4.305383 1 C py 41 3.483523 2 C py
Vector 152 Occ=0.000000D+00 E= 9.878458D-01
MO Center= 5.4D-01, 6.3D-01, 1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.506616 2 C s 180 5.743439 7 Cl s
128 5.709885 5 C py 130 5.142768 5 C s
97 -4.389623 4 C s 222 -4.249137 8 C px
250 4.042942 9 O s 99 -3.725891 4 C py
225 3.630754 8 C s 72 -3.071317 3 C s
Vector 153 Occ=0.000000D+00 E= 1.005421D+00
MO Center= -2.4D-02, 5.8D-01, 2.6D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.970339 1 C s 39 -8.871141 2 C s
155 -8.280791 6 C s 97 5.289975 4 C s
68 5.023763 3 C s 14 4.883006 1 C s
12 -4.659987 1 C py 130 -4.622339 5 C s
127 -4.588473 5 C px 41 4.067391 2 C py
Vector 154 Occ=0.000000D+00 E= 1.015773D+00
MO Center= 1.1D+00, 8.9D-01, 1.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.098217 6 C s 69 -3.773729 3 C px
10 -3.626893 1 C s 128 -3.494399 5 C py
283 3.438993 10 O s 156 3.081514 6 C px
159 -2.890143 6 C s 126 -2.576907 5 C s
180 -2.388221 7 Cl s 73 -2.249179 3 C px
Vector 155 Occ=0.000000D+00 E= 1.029096D+00
MO Center= -2.3D-01, 6.5D-01, -6.6D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.173687 1 C s 14 4.767284 1 C s
127 -3.933720 5 C px 97 3.708472 4 C s
132 -3.606766 5 C py 196 -3.506567 7 Cl s
155 -3.255607 6 C s 68 3.013870 3 C s
12 -2.914508 1 C py 98 -2.885590 4 C px
Vector 156 Occ=0.000000D+00 E= 1.046738D+00
MO Center= -4.4D-02, 5.8D-01, 1.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.897668 6 C s 221 6.855772 8 C s
69 -6.653678 3 C px 130 4.964839 5 C s
97 -4.500853 4 C s 156 4.493206 6 C px
10 -3.984605 1 C s 128 -3.649282 5 C py
102 3.455326 4 C px 11 -2.812339 1 C px
Vector 157 Occ=0.000000D+00 E= 1.052805D+00
MO Center= -6.8D-02, 3.5D-01, -8.9D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 9.262574 8 C s 69 -8.122297 3 C px
155 4.865413 6 C s 97 -4.735940 4 C s
98 3.518205 4 C px 225 3.368513 8 C s
159 -2.995830 6 C s 128 -2.954036 5 C py
222 -2.891596 8 C px 14 -2.833194 1 C s
Vector 158 Occ=0.000000D+00 E= 1.073769D+00
MO Center= 1.3D+00, 8.5D-01, 5.8D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 8.378957 10 O s 250 5.134367 9 O s
73 4.912563 3 C px 14 4.674999 1 C s
283 -4.476715 10 O s 221 -4.183167 8 C s
68 4.009817 3 C s 280 -2.768829 10 O px
340 -2.465791 15 H s 72 -2.411302 3 C s
Vector 159 Occ=0.000000D+00 E= 1.076188D+00
MO Center= 1.4D+00, 7.1D-01, 9.6D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.648608 2 C s 72 12.462777 3 C s
10 -10.856933 1 C s 155 9.125178 6 C s
14 -7.596352 1 C s 68 -6.595572 3 C s
44 -5.750211 2 C px 130 -5.067859 5 C s
41 -5.004108 2 C py 126 -4.886879 5 C s
Vector 160 Occ=0.000000D+00 E= 1.083262D+00
MO Center= -7.3D-02, 1.3D+00, -2.9D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.728769 3 C s 225 -9.740679 8 C s
39 -8.403377 2 C s 159 7.508376 6 C s
70 6.283063 3 C py 130 -5.933825 5 C s
10 5.828600 1 C s 73 5.458972 3 C px
97 5.281397 4 C s 43 -4.279446 2 C s
Vector 161 Occ=0.000000D+00 E= 1.096942D+00
MO Center= 1.2D+00, 8.5D-01, 1.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.973033 3 C s 130 -8.822587 5 C s
68 7.494027 3 C s 97 7.394993 4 C s
39 -5.768469 2 C s 70 5.232549 3 C py
102 -5.000461 4 C px 126 -4.888533 5 C s
40 -4.473076 2 C px 127 -4.393355 5 C px
Vector 162 Occ=0.000000D+00 E= 1.114090D+00
MO Center= 1.1D+00, 2.6D-01, -2.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 18.248097 6 C s 39 16.704327 2 C s
10 -14.291453 1 C s 72 14.001994 3 C s
68 -11.904243 3 C s 130 -11.858349 5 C s
225 -10.570286 8 C s 69 8.458878 3 C px
159 8.386308 6 C s 126 -7.460073 5 C s
Vector 163 Occ=0.000000D+00 E= 1.132680D+00
MO Center= 1.2D+00, 7.5D-01, -3.9D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 8.846093 8 C s 72 -8.010290 3 C s
279 7.330920 10 O s 130 7.120288 5 C s
159 -6.066696 6 C s 126 5.506945 5 C s
10 5.268204 1 C s 39 -4.675812 2 C s
221 -4.084348 8 C s 155 -3.349588 6 C s
Vector 164 Occ=0.000000D+00 E= 1.140198D+00
MO Center= 1.0D+00, 5.2D-01, -2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 17.729367 4 C s 126 -12.848080 5 C s
10 -11.563097 1 C s 68 -11.152528 3 C s
72 -8.573456 3 C s 155 8.373153 6 C s
98 -5.424683 4 C px 99 5.435702 4 C py
39 5.098330 2 C s 127 -4.803049 5 C px
Vector 165 Occ=0.000000D+00 E= 1.154672D+00
MO Center= 8.0D-01, 6.3D-01, 9.0D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -29.433452 4 C s 10 26.898881 1 C s
126 18.965458 5 C s 39 -18.667738 2 C s
68 18.549186 3 C s 155 -18.453857 6 C s
14 -12.212819 1 C s 69 -10.469301 3 C px
99 -10.037298 4 C py 12 -9.333404 1 C py
Vector 166 Occ=0.000000D+00 E= 1.163268D+00
MO Center= 1.1D-01, 4.6D-01, -1.6D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 32.327618 2 C s 155 30.576264 6 C s
68 -29.843060 3 C s 97 29.178894 4 C s
126 -27.977701 5 C s 10 -24.092062 1 C s
69 19.611803 3 C px 41 -13.938579 2 C py
99 13.762581 4 C py 156 13.183407 6 C px
Vector 167 Occ=0.000000D+00 E= 1.166890D+00
MO Center= 1.3D+00, 5.3D-02, -1.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.763838 3 C s 221 7.631152 8 C s
10 7.282390 1 C s 69 -5.954275 3 C px
39 -5.168272 2 C s 130 -5.178549 5 C s
97 -5.033152 4 C s 157 -3.709721 6 C py
68 -3.605447 3 C s 14 -3.231908 1 C s
Vector 168 Occ=0.000000D+00 E= 1.172755D+00
MO Center= 2.2D-01, 6.5D-01, 2.8D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 21.557521 5 C s 39 -18.291960 2 C s
68 14.348260 3 C s 97 -13.207793 4 C s
10 10.544119 1 C s 155 -10.383201 6 C s
98 9.529231 4 C px 72 7.435394 3 C s
127 6.842950 5 C px 156 -6.603918 6 C px
Vector 169 Occ=0.000000D+00 E= 1.192474D+00
MO Center= 3.9D-01, 1.1D-01, -1.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.649663 3 C s 130 -14.349625 5 C s
39 -9.777093 2 C s 221 -9.009755 8 C s
126 8.292887 5 C s 68 8.113819 3 C s
225 -5.395939 8 C s 132 -5.289832 5 C py
250 5.143469 9 O s 41 4.637639 2 C py
Vector 170 Occ=0.000000D+00 E= 1.204219D+00
MO Center= 6.7D-01, 8.0D-01, -1.8D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.357325 3 C s 10 15.108093 1 C s
155 -14.671663 6 C s 221 -11.292992 8 C s
222 7.843681 8 C px 159 6.556693 6 C s
43 -6.449871 2 C s 73 6.362868 3 C px
156 -6.309834 6 C px 69 6.068193 3 C px
Vector 171 Occ=0.000000D+00 E= 1.229373D+00
MO Center= 5.1D-01, 8.8D-01, -8.8D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.247257 3 C s 14 -11.778948 1 C s
225 -10.967780 8 C s 131 -7.322967 5 C px
130 -6.866062 5 C s 10 6.661786 1 C s
159 5.970435 6 C s 221 -4.987314 8 C s
68 -4.487833 3 C s 250 -4.167417 9 O s
Vector 172 Occ=0.000000D+00 E= 1.238201D+00
MO Center= 1.5D+00, 2.0D-01, -1.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.807452 3 C s 126 10.968547 5 C s
155 -9.152107 6 C s 10 7.669349 1 C s
14 -7.623381 1 C s 69 -6.933003 3 C px
130 -6.310826 5 C s 44 -5.713596 2 C px
97 -5.547146 4 C s 98 5.454947 4 C px
Vector 173 Occ=0.000000D+00 E= 1.249448D+00
MO Center= 3.5D-01, 5.8D-01, -1.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.700458 3 C s 130 -10.350588 5 C s
126 9.681418 5 C s 221 -8.703280 8 C s
11 5.808392 1 C px 157 4.685659 6 C py
40 4.524240 2 C px 15 -4.131927 1 C px
98 4.029879 4 C px 43 3.890556 2 C s
Vector 174 Occ=0.000000D+00 E= 1.271991D+00
MO Center= -4.2D-01, 9.6D-01, 1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.318455 3 C s 159 10.798460 6 C s
11 -10.222966 1 C px 40 -9.458823 2 C px
225 -9.124145 8 C s 39 8.728291 2 C s
43 -8.629974 2 C s 15 7.773123 1 C px
130 7.213351 5 C s 155 -6.328440 6 C s
Vector 175 Occ=0.000000D+00 E= 1.286650D+00
MO Center= -4.4D-01, 7.5D-01, 1.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -8.924627 8 C s 39 8.147339 2 C s
10 -7.362787 1 C s 225 -6.572688 8 C s
69 6.374354 3 C px 159 6.254094 6 C s
126 6.110611 5 C s 14 4.989843 1 C s
73 4.139407 3 C px 222 4.149518 8 C px
Vector 176 Occ=0.000000D+00 E= 1.292793D+00
MO Center= -6.8D-01, 5.4D-01, -2.8D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.817008 3 C s 130 -11.714766 5 C s
126 11.196400 5 C s 225 -8.829513 8 C s
159 5.149849 6 C s 68 -4.876672 3 C s
97 -4.309685 4 C s 155 -3.963076 6 C s
102 -3.385982 4 C px 122 -3.210177 5 C s
Vector 177 Occ=0.000000D+00 E= 1.304838D+00
MO Center= 3.6D-01, 6.1D-01, -1.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.223484 3 C s 155 -9.725091 6 C s
221 -9.026052 8 C s 68 -7.894084 3 C s
159 7.330748 6 C s 225 -6.966269 8 C s
39 6.709387 2 C s 130 -6.221312 5 C s
250 6.029751 9 O s 14 -5.865839 1 C s
Vector 178 Occ=0.000000D+00 E= 1.317371D+00
MO Center= -7.7D-01, 1.1D+00, 3.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 14.450332 1 C s 14 -10.469192 1 C s
72 7.667445 3 C s 157 -6.932849 6 C py
221 -4.806084 8 C s 126 -4.711294 5 C s
97 -4.545457 4 C s 12 -4.455739 1 C py
130 3.944253 5 C s 127 3.875147 5 C px
Vector 179 Occ=0.000000D+00 E= 1.333704D+00
MO Center= -3.2D-01, 7.3D-01, 2.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 14.563755 3 C s 72 -9.158088 3 C s
10 -8.576528 1 C s 14 6.685758 1 C s
225 5.311445 8 C s 157 5.150683 6 C py
126 4.470521 5 C s 99 -4.436295 4 C py
159 -4.418266 6 C s 97 -3.916566 4 C s
Vector 180 Occ=0.000000D+00 E= 1.341299D+00
MO Center= -6.7D-01, 1.4D-01, -1.6D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.314274 4 C s 126 -11.106687 5 C s
132 -4.946879 5 C py 196 -4.857109 7 Cl s
68 4.533756 3 C s 98 -4.444749 4 C px
127 -4.311518 5 C px 72 3.895409 3 C s
39 -3.766510 2 C s 128 -3.764082 5 C py
Vector 181 Occ=0.000000D+00 E= 1.348215D+00
MO Center= -4.0D-01, 3.0D-01, 4.2D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.311204 4 C s 132 -6.737093 5 C py
196 -6.246137 7 Cl s 68 -3.962279 3 C s
72 3.853883 3 C s 126 3.544583 5 C s
73 3.514199 3 C px 225 -3.489572 8 C s
99 3.088700 4 C py 16 -2.900202 1 C py
Vector 182 Occ=0.000000D+00 E= 1.351605D+00
MO Center= -4.0D-01, 4.1D-01, 9.5D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 18.696693 5 C s 97 -8.099927 4 C s
225 -7.921354 8 C s 72 7.326488 3 C s
68 -6.214029 3 C s 39 5.236526 2 C s
98 4.959429 4 C px 127 4.651851 5 C px
132 -4.023830 5 C py 130 -3.981034 5 C s
Vector 183 Occ=0.000000D+00 E= 1.367731D+00
MO Center= -2.0D-01, 5.8D-01, 8.6D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.485866 4 C s 68 -8.175543 3 C s
225 -6.967940 8 C s 159 5.576285 6 C s
127 -4.856449 5 C px 155 -4.783516 6 C s
10 4.457058 1 C s 43 -3.963948 2 C s
73 3.717064 3 C px 126 -3.514985 5 C s
Vector 184 Occ=0.000000D+00 E= 1.388246D+00
MO Center= -2.2D-01, 5.6D-01, -1.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.720231 2 C s 68 -10.761239 3 C s
155 10.562353 6 C s 14 8.982613 1 C s
126 -6.917963 5 C s 221 5.707602 8 C s
69 4.753795 3 C px 103 4.543018 4 C py
130 -3.954247 5 C s 321 3.879218 13 H s
Vector 185 Occ=0.000000D+00 E= 1.395103D+00
MO Center= -3.6D-01, 9.5D-01, -1.5D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 16.623777 4 C s 39 -10.533427 2 C s
68 -9.255609 3 C s 155 -8.673334 6 C s
10 7.210285 1 C s 221 6.345547 8 C s
127 -6.024675 5 C px 69 5.596911 3 C px
250 -4.749295 9 O s 11 4.717164 1 C px
Vector 186 Occ=0.000000D+00 E= 1.415417D+00
MO Center= 5.5D-01, 7.0D-01, 1.4D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 9.708613 2 C px 11 9.213809 1 C px
39 -8.813478 2 C s 70 -8.577620 3 C py
157 8.350917 6 C py 127 -8.069964 5 C px
98 -6.541188 4 C px 221 -6.201167 8 C s
10 6.066757 1 C s 68 5.380103 3 C s
Vector 187 Occ=0.000000D+00 E= 1.424831D+00
MO Center= -3.5D-01, 1.2D+00, 2.2D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 24.104773 6 C s 126 -18.824178 5 C s
10 -16.940884 1 C s 130 12.679152 5 C s
68 -12.354597 3 C s 97 11.114425 4 C s
72 -10.865622 3 C s 156 6.270021 6 C px
45 -6.066505 2 C py 12 5.948907 1 C py
Vector 188 Occ=0.000000D+00 E= 1.446227D+00
MO Center= -2.7D-01, 6.5D-01, 7.9D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -20.404932 3 C s 39 19.734846 2 C s
97 16.845979 4 C s 72 13.245270 3 C s
10 -13.126827 1 C s 126 -12.014682 5 C s
130 -8.339541 5 C s 221 7.332838 8 C s
159 6.121453 6 C s 225 -5.917553 8 C s
Vector 189 Occ=0.000000D+00 E= 1.458207D+00
MO Center= 6.8D-01, 4.3D-01, 3.4D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 20.265108 3 C py 39 -15.240312 2 C s
97 13.658066 4 C s 99 10.506438 4 C py
126 -9.147382 5 C s 40 -8.053955 2 C px
41 7.883277 2 C py 98 7.861893 4 C px
157 -7.654752 6 C py 155 6.965716 6 C s
Vector 190 Occ=0.000000D+00 E= 1.475262D+00
MO Center= 8.6D-01, 4.9D-01, -1.6D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.202448 3 C s 225 -10.063991 8 C s
155 -8.344907 6 C s 159 6.864779 6 C s
130 -6.168322 5 C s 68 -5.814603 3 C s
221 -5.489253 8 C s 43 -4.789448 2 C s
250 -4.269423 9 O s 235 4.203296 8 C dxx
Vector 191 Occ=0.000000D+00 E= 1.504832D+00
MO Center= 4.8D-02, 4.2D-01, 2.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -21.236914 4 C s 68 20.585217 3 C s
126 18.568665 5 C s 39 -17.346828 2 C s
155 -16.498598 6 C s 10 16.403980 1 C s
14 4.863757 1 C s 156 -4.156377 6 C px
128 4.084124 5 C py 222 3.739832 8 C px
Vector 192 Occ=0.000000D+00 E= 1.519135D+00
MO Center= -4.5D-01, 5.9D-01, -1.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.102315 1 C s 155 -11.144464 6 C s
39 -10.583829 2 C s 126 8.275402 5 C s
97 -8.073617 4 C s 68 7.449866 3 C s
72 7.481141 3 C s 14 -4.806870 1 C s
98 4.373636 4 C px 127 3.598833 5 C px
Vector 193 Occ=0.000000D+00 E= 1.528411D+00
MO Center= -9.0D-01, 9.7D-01, 1.3D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.120770 1 C s 97 -13.926078 4 C s
130 -11.851637 5 C s 72 -10.988102 3 C s
10 -9.517492 1 C s 16 -9.250081 1 C py
103 7.588636 4 C py 74 -7.470915 3 C py
132 -7.035722 5 C py 68 6.683192 3 C s
Vector 194 Occ=0.000000D+00 E= 1.580277D+00
MO Center= 1.5D+00, 1.8D-01, -2.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.443391 3 C s 39 -10.388304 2 C s
14 -8.103811 1 C s 10 7.374308 1 C s
126 5.997074 5 C s 221 -5.883972 8 C s
130 5.794455 5 C s 97 -5.371846 4 C s
99 -4.724597 4 C py 155 -3.810259 6 C s
Vector 195 Occ=0.000000D+00 E= 1.593400D+00
MO Center= 1.2D+00, 1.1D+00, 1.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 7.935759 8 C s 72 -5.870460 3 C s
130 5.541050 5 C s 283 -4.887875 10 O s
68 -4.697324 3 C s 225 4.166437 8 C s
69 3.737045 3 C px 235 -3.671266 8 C dxx
217 -3.510266 8 C s 41 -3.050400 2 C py
Vector 196 Occ=0.000000D+00 E= 1.651476D+00
MO Center= 3.6D-01, 5.9D-01, -2.9D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.838695 3 C s 130 -10.096663 5 C s
225 -5.573033 8 C s 70 5.191686 3 C py
160 4.928697 6 C px 45 4.456805 2 C py
102 -3.439694 4 C px 159 3.248997 6 C s
97 3.216905 4 C s 99 2.996404 4 C py
Vector 197 Occ=0.000000D+00 E= 1.659799D+00
MO Center= 5.8D-01, 9.7D-01, -4.8D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.730627 2 C s 10 -6.402330 1 C s
68 -5.749893 3 C s 72 -4.129793 3 C s
69 3.678660 3 C px 155 3.269830 6 C s
41 -3.202370 2 C py 97 2.993363 4 C s
126 -2.970310 5 C s 86 2.464994 3 C dyz
Vector 198 Occ=0.000000D+00 E= 1.671317D+00
MO Center= 5.0D-01, 4.5D-01, -6.4D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.514226 3 C s 130 -10.331395 5 C s
221 -4.549417 8 C s 70 -4.269051 3 C py
40 4.220075 2 C px 45 4.025630 2 C py
98 -3.815974 4 C px 157 3.429113 6 C py
180 3.346745 7 Cl s 160 3.256001 6 C px
Vector 199 Occ=0.000000D+00 E= 1.696385D+00
MO Center= -3.3D-01, 1.9D-01, 1.4D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.587322 3 C s 14 -9.152045 1 C s
155 -6.892992 6 C s 68 6.424978 3 C s
103 -4.956690 4 C py 225 -4.594748 8 C s
99 -4.397081 4 C py 126 4.203186 5 C s
161 3.928406 6 C py 321 -3.875335 13 H s
Vector 200 Occ=0.000000D+00 E= 1.755609D+00
MO Center= 1.2D+00, 9.5D-01, 1.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.973981 2 C s 68 -6.345537 3 C s
10 -4.506049 1 C s 155 4.458516 6 C s
72 3.774349 3 C s 196 -3.583108 7 Cl s
97 3.371581 4 C s 126 -3.166746 5 C s
41 -2.980430 2 C py 43 2.924517 2 C s
Vector 201 Occ=0.000000D+00 E= 1.793045D+00
MO Center= -1.5D+00, -1.7D+00, 3.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -14.697773 7 Cl s 180 14.546782 7 Cl s
97 8.905328 4 C s 155 7.691717 6 C s
132 -7.348272 5 C py 126 -7.162995 5 C s
43 5.917013 2 C s 209 -4.919576 7 Cl dyy
206 -4.590509 7 Cl dxx 211 -4.552116 7 Cl dzz
Vector 202 Occ=0.000000D+00 E= 1.827285D+00
MO Center= -3.6D-01, -9.3D-02, 6.2D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.849636 3 C s 14 -3.768827 1 C s
68 -3.571969 3 C s 170 -3.385994 6 C dxy
97 2.821365 4 C s 141 2.707392 5 C dxy
112 2.662481 4 C dxy 127 -2.460747 5 C px
69 2.146345 3 C px 40 2.068658 2 C px
Vector 203 Occ=0.000000D+00 E= 1.868013D+00
MO Center= 2.3D+00, 1.6D-01, -1.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 2.945854 8 C dxx 180 2.631538 7 Cl s
250 -2.586216 9 O s 217 2.197577 8 C s
14 2.163538 1 C s 238 2.113157 8 C dyy
155 2.095003 6 C s 82 -2.073802 3 C dxx
127 2.032690 5 C px 97 -1.775392 4 C s
Vector 204 Occ=0.000000D+00 E= 1.911921D+00
MO Center= 7.1D-02, 5.0D-01, 4.9D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.493257 3 C py 10 5.078644 1 C s
155 -4.649384 6 C s 39 -3.819401 2 C s
97 3.761264 4 C s 12 -3.553132 1 C py
157 -3.439486 6 C py 83 3.361812 3 C dxy
99 2.690457 4 C py 170 2.541314 6 C dxy
Vector 205 Occ=0.000000D+00 E= 1.960209D+00
MO Center= -4.0D-01, 8.0D-01, 4.3D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.128911 2 C s 27 -3.819703 1 C dyy
320 -3.689778 13 H s 114 3.315740 4 C dyy
169 3.317818 6 C dxx 225 3.279893 8 C s
10 -3.254687 1 C s 159 -3.136259 6 C s
330 -3.124019 14 H s 11 -3.089810 1 C px
Vector 206 Occ=0.000000D+00 E= 1.975961D+00
MO Center= -5.1D-01, 4.6D-01, -8.6D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 5.384518 7 Cl s 10 5.096553 1 C s
25 4.973940 1 C dxy 54 4.672829 2 C dxy
14 4.329657 1 C s 180 -4.197745 7 Cl s
72 -3.914127 3 C s 39 -3.614552 2 C s
170 3.244566 6 C dxy 131 2.447977 5 C px
Vector 207 Occ=0.000000D+00 E= 1.987922D+00
MO Center= -7.8D-01, 4.6D-02, 1.6D-04, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.027514 1 C s 196 -6.218728 7 Cl s
97 -5.387450 4 C s 155 -5.294871 6 C s
320 5.256087 13 H s 180 5.168875 7 Cl s
126 5.083286 5 C s 169 -4.848382 6 C dxx
72 4.524975 3 C s 112 4.257146 4 C dxy
Vector 208 Occ=0.000000D+00 E= 2.021468D+00
MO Center= 3.7D-01, 1.4D-03, -3.7D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 4.402017 5 C dxy 112 4.101277 4 C dxy
72 3.329918 3 C s 111 -3.231631 4 C dxx
320 3.226753 13 H s 85 3.125653 3 C dyy
169 -2.896517 6 C dxx 68 2.854925 3 C s
330 2.849158 14 H s 25 -2.598894 1 C dxy
Vector 209 Occ=0.000000D+00 E= 2.033975D+00
MO Center= 1.8D+00, 7.8D-01, 5.2D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.907415 3 C s 97 -4.135190 4 C s
196 -3.496989 7 Cl s 126 3.412457 5 C s
180 3.341550 7 Cl s 155 -2.768200 6 C s
128 2.514783 5 C py 225 2.490108 8 C s
159 -2.407895 6 C s 43 2.201114 2 C s
Vector 210 Occ=0.000000D+00 E= 2.102989D+00
MO Center= -3.1D-01, 2.6D-01, 7.4D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.406331 5 C s 155 -7.606322 6 C s
10 7.448748 1 C s 97 -6.227722 4 C s
39 -5.854260 2 C s 141 -5.789982 5 C dxy
72 5.447103 3 C s 35 -5.168092 2 C s
156 -5.146656 6 C px 330 -4.903358 14 H s
Vector 211 Occ=0.000000D+00 E= 2.149098D+00
MO Center= 1.3D+00, 6.3D-01, 1.3D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.465547 3 C s 54 5.108819 2 C dxy
82 -4.475356 3 C dxx 310 -4.485908 12 H s
39 -4.235165 2 C s 112 -4.166422 4 C dxy
221 -3.522697 8 C s 25 3.373757 1 C dxy
320 -3.359921 13 H s 56 3.192089 2 C dyy
Vector 212 Occ=0.000000D+00 E= 2.204835D+00
MO Center= 6.9D-01, 4.6D-01, -6.2D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.790347 3 C s 112 6.190674 4 C dxy
85 -5.545264 3 C dyy 6 -4.894261 1 C s
53 4.289445 2 C dxx 151 4.197033 6 C s
225 -4.090209 8 C s 39 3.947230 2 C s
320 3.900579 13 H s 172 3.868928 6 C dyy
Vector 213 Occ=0.000000D+00 E= 2.255938D+00
MO Center= -1.1D-01, 7.6D-01, 3.4D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 11.217048 1 C dxy 300 10.950670 11 H s
10 9.261505 1 C s 54 8.290996 2 C dxy
310 -8.095292 12 H s 27 -7.592338 1 C dyy
169 7.286582 6 C dxx 330 -7.140248 14 H s
39 -6.945006 2 C s 6 -6.306000 1 C s
Vector 214 Occ=0.000000D+00 E= 2.261355D+00
MO Center= -2.0D+00, -2.3D+00, 2.7D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -2.120643 7 Cl pz 189 1.934843 7 Cl pz
195 1.243401 7 Cl pz 72 0.785420 3 C s
183 -0.754655 7 Cl pz 300 0.564451 11 H s
199 -0.551256 7 Cl pz 25 0.546498 1 C dxy
10 0.540724 1 C s 130 -0.511598 5 C s
Vector 215 Occ=0.000000D+00 E= 2.290421D+00
MO Center= 2.3D+00, 1.6D+00, 3.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 7.301054 15 H s 279 -4.559731 10 O s
68 -4.294327 3 C s 69 -3.782571 3 C px
222 -3.772072 8 C px 281 -3.671255 10 O py
280 3.242928 10 O px 14 -2.703306 1 C s
73 -2.255570 3 C px 64 2.237469 3 C s
Vector 216 Occ=0.000000D+00 E= 2.347160D+00
MO Center= -1.7D+00, -2.1D+00, 6.8D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 2.960350 10 O s 202 1.628591 7 Cl dxz
72 1.578649 3 C s 25 -1.200916 1 C dxy
280 -1.158274 10 O px 310 1.156345 12 H s
208 -1.073801 7 Cl dxz 54 -1.068436 2 C dxy
300 -1.054516 11 H s 82 1.022871 3 C dxx
Vector 217 Occ=0.000000D+00 E= 2.363812D+00
MO Center= 8.2D-01, 1.5D-01, 6.6D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 10.017461 10 O s 25 -4.336677 1 C dxy
300 -4.050503 11 H s 310 3.956319 12 H s
280 -3.758765 10 O px 54 -3.637881 2 C dxy
217 -3.407125 8 C s 56 -3.193200 2 C dyy
223 -3.165238 8 C py 82 3.144778 3 C dxx
Vector 218 Occ=0.000000D+00 E= 2.393385D+00
MO Center= -1.2D-01, -8.2D-01, 4.9D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 7.199425 10 O s 39 4.476870 2 C s
10 -4.187398 1 C s 310 4.154605 12 H s
56 -4.086148 2 C dyy 236 -3.302975 8 C dxy
35 -2.985470 2 C s 14 2.847894 1 C s
54 -2.800610 2 C dxy 82 2.803046 3 C dxx
Vector 219 Occ=0.000000D+00 E= 2.414638D+00
MO Center= -1.6D+00, -1.9D+00, 8.5D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -5.424348 5 C s 72 5.011181 3 C s
126 -4.634550 5 C s 39 3.131247 2 C s
98 -2.493117 4 C px 236 -2.126080 8 C dxy
169 -1.892723 6 C dxx 70 -1.878866 3 C py
102 -1.884472 4 C px 56 -1.815754 2 C dyy
Vector 220 Occ=0.000000D+00 E= 2.453265D+00
MO Center= 2.7D-01, -1.5D-01, 9.6D-03, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
236 5.730232 8 C dxy 83 5.598388 3 C dxy
10 5.320571 1 C s 300 5.029276 11 H s
25 4.929110 1 C dxy 310 -4.602192 12 H s
56 4.576339 2 C dyy 39 -4.551795 2 C s
35 3.708956 2 C s 27 -3.629144 1 C dyy
Vector 221 Occ=0.000000D+00 E= 2.479811D+00
MO Center= -2.0D+00, -2.3D+00, 1.6D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 1.720517 7 Cl dyz 210 -1.516108 7 Cl dyz
202 0.830892 7 Cl dxz 208 -0.732714 7 Cl dxz
144 -0.610598 5 C dyz 72 -0.584774 3 C s
225 0.552622 8 C s 129 0.478341 5 C pz
159 -0.439759 6 C s 236 0.416654 8 C dxy
Vector 222 Occ=0.000000D+00 E= 2.569384D+00
MO Center= 2.6D+00, -9.1D-02, -3.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 11.465524 9 O s 217 -4.625871 8 C s
223 4.440007 8 C py 252 3.958253 9 O py
39 3.857688 2 C s 225 3.726073 8 C s
251 -3.505821 9 O px 238 -3.246225 8 C dyy
283 -3.168240 10 O s 72 -3.033125 3 C s
Vector 223 Occ=0.000000D+00 E= 2.575359D+00
MO Center= 2.3D+00, 8.5D-01, 8.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.892754 3 C s 14 -4.480505 1 C s
130 -4.373910 5 C s 44 -3.704447 2 C px
221 -3.443189 8 C s 102 -2.418255 4 C px
340 -2.335491 15 H s 250 2.276590 9 O s
235 -2.151352 8 C dxx 196 -2.003677 7 Cl s
Vector 224 Occ=0.000000D+00 E= 2.610209D+00
MO Center= -8.3D-01, 8.4D-02, -1.6D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.187770 4 C s 126 -3.120087 5 C s
68 -2.151229 3 C s 72 -2.159596 3 C s
250 1.860690 9 O s 10 -1.611311 1 C s
39 1.610021 2 C s 180 1.491660 7 Cl s
196 1.294870 7 Cl s 169 -1.103298 6 C dxx
Vector 225 Occ=0.000000D+00 E= 2.622111D+00
MO Center= -1.5D+00, -1.7D+00, 9.9D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -7.309464 6 C s 126 7.216556 5 C s
10 5.669437 1 C s 180 -4.202086 7 Cl s
39 -4.124719 2 C s 68 3.883470 3 C s
97 -3.830757 4 C s 169 3.680535 6 C dxx
330 -3.397121 14 H s 320 -2.734338 13 H s
Vector 226 Occ=0.000000D+00 E= 2.641698D+00
MO Center= -1.5D+00, -1.8D+00, 5.9D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.865584 4 C s 155 -5.821790 6 C s
127 -5.524562 5 C px 39 -3.391235 2 C s
70 3.257459 3 C py 10 3.138476 1 C s
98 -2.528352 4 C px 126 -2.471039 5 C s
112 2.385108 4 C dxy 223 -2.073166 8 C py
Vector 227 Occ=0.000000D+00 E= 2.719335D+00
MO Center= 2.0D+00, 1.4D+00, 2.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.607060 4 C s 279 -2.416928 10 O s
14 -2.257727 1 C s 225 2.219150 8 C s
159 -2.098357 6 C s 44 -2.048376 2 C px
68 -1.818874 3 C s 126 -1.824848 5 C s
235 1.736603 8 C dxx 222 -1.588618 8 C px
Vector 228 Occ=0.000000D+00 E= 2.769964D+00
MO Center= -1.3D+00, 5.4D-01, 1.6D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.237224 1 C pz 125 -1.172645 5 C pz
5 -0.916160 1 C pz 121 0.851213 5 C pz
221 0.815801 8 C s 72 -0.802002 3 C s
173 -0.739286 6 C dyz 133 -0.581142 5 C pz
129 0.499526 5 C pz 39 -0.439674 2 C s
Vector 229 Occ=0.000000D+00 E= 2.788217D+00
MO Center= -1.2D+00, 4.8D-01, 1.4D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.139357 1 C s 154 -1.359915 6 C pz
72 -1.278268 3 C s 150 0.989206 6 C pz
69 0.872596 3 C px 44 0.847200 2 C px
300 0.833250 11 H s 279 0.822982 10 O s
39 0.795180 2 C s 283 -0.782474 10 O s
Vector 230 Occ=0.000000D+00 E= 2.809973D+00
MO Center= -6.9D-01, 5.3D-01, 6.7D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.628845 11 H s 14 3.266152 1 C s
69 2.953072 3 C px 27 -2.472353 1 C dyy
25 2.426242 1 C dxy 130 -2.262085 5 C s
159 2.138987 6 C s 6 -2.077197 1 C s
225 -1.970344 8 C s 141 -1.955008 5 C dxy
Vector 231 Occ=0.000000D+00 E= 2.839997D+00
MO Center= -1.1D-01, 6.6D-01, 1.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 2.450941 11 H s 320 -2.124739 13 H s
159 2.107296 6 C s 69 2.026351 3 C px
112 -1.983632 4 C dxy 97 1.963802 4 C s
221 -1.894445 8 C s 83 -1.679481 3 C dxy
114 1.648414 4 C dyy 16 1.625111 1 C py
Vector 232 Occ=0.000000D+00 E= 2.864819D+00
MO Center= 2.6D-01, 5.7D-01, -2.2D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.207817 3 C s 14 -2.680648 1 C s
97 1.536857 4 C s 221 -1.490260 8 C s
283 1.309693 10 O s 127 -1.182210 5 C px
300 1.016378 11 H s 96 1.000019 4 C pz
320 -1.002711 13 H s 38 -0.967899 2 C pz
Vector 233 Occ=0.000000D+00 E= 2.889454D+00
MO Center= -1.3D-01, 1.7D-01, -2.1D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 2.341532 5 C dxy 310 2.319267 12 H s
180 -2.216665 7 Cl s 191 -1.884681 7 Cl py
169 -1.828205 6 C dxx 143 1.774311 5 C dyy
41 -1.643323 2 C py 330 1.613409 14 H s
128 -1.307093 5 C py 127 -1.220506 5 C px
Vector 234 Occ=0.000000D+00 E= 2.902595D+00
MO Center= 1.9D-01, 1.7D-01, -1.6D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.692591 5 C s 14 -2.960962 1 C s
141 -2.311710 5 C dxy 132 1.861545 5 C py
180 1.847142 7 Cl s 310 -1.729123 12 H s
191 1.700763 7 Cl py 169 1.644395 6 C dxx
161 1.599980 6 C py 330 -1.537772 14 H s
Vector 235 Occ=0.000000D+00 E= 2.992307D+00
MO Center= -9.7D-01, 6.9D-01, 2.1D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 5.382287 14 H s 155 5.063522 6 C s
156 4.647266 6 C px 68 3.892922 3 C s
39 -3.638895 2 C s 69 -3.595338 3 C px
41 3.556994 2 C py 169 -2.948090 6 C dxx
310 -2.896535 12 H s 97 -2.817160 4 C s
Vector 236 Occ=0.000000D+00 E= 3.005141D+00
MO Center= -3.4D-01, -1.4D-01, -2.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.668398 4 C s 320 4.360071 13 H s
99 4.254228 4 C py 10 3.729316 1 C s
39 -3.600487 2 C s 126 -3.489738 5 C s
98 -3.136377 4 C px 93 -2.930517 4 C s
310 -2.927381 12 H s 128 -2.846888 5 C py
Vector 237 Occ=0.000000D+00 E= 3.028884D+00
MO Center= -3.6D-01, 4.1D-01, -6.1D-04, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 3.841454 8 C s 130 3.649750 5 C s
72 -3.486616 3 C s 10 -3.356506 1 C s
159 -3.330162 6 C s 73 -2.764121 3 C px
97 -2.694137 4 C s 102 2.391921 4 C px
320 -2.400302 13 H s 14 -2.294473 1 C s
Vector 238 Occ=0.000000D+00 E= 3.048166D+00
MO Center= -4.1D-01, 5.1D-01, 9.8D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.656365 5 C s 283 -1.625149 10 O s
225 1.612061 8 C s 10 1.491146 1 C s
72 -1.367183 3 C s 155 -1.175546 6 C s
221 1.180568 8 C s 320 1.115859 13 H s
68 -1.027014 3 C s 97 0.948085 4 C s
Vector 239 Occ=0.000000D+00 E= 3.086971D+00
MO Center= -3.3D-01, 6.2D-01, 4.8D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.718094 6 C s 126 -1.409695 5 C s
68 1.177287 3 C s 156 1.136354 6 C px
330 1.100977 14 H s 10 -1.088101 1 C s
128 -0.991768 5 C py 320 0.966352 13 H s
11 -0.888470 1 C px 112 0.876206 4 C dxy
Vector 240 Occ=0.000000D+00 E= 3.123804D+00
MO Center= -6.5D-01, 5.6D-01, 2.9D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 -0.928929 3 C pz 125 -0.915994 5 C pz
38 0.856207 2 C pz 154 0.836927 6 C pz
28 0.799895 1 C dyz 9 -0.767898 1 C pz
96 0.702885 4 C pz 84 0.675649 3 C dxz
57 -0.647781 2 C dyz 171 0.644091 6 C dxz
Vector 241 Occ=0.000000D+00 E= 3.146340D+00
MO Center= 8.7D-01, 6.8D-01, 7.3D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 5.965747 10 O s 126 4.378519 5 C s
39 -4.263322 2 C s 225 3.397036 8 C s
97 -3.151224 4 C s 283 -3.131678 10 O s
68 2.534150 3 C s 10 2.382585 1 C s
159 -2.352038 6 C s 320 -2.311441 13 H s
Vector 242 Occ=0.000000D+00 E= 3.170117D+00
MO Center= 1.7D+00, 5.9D-02, -3.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 8.227981 9 O s 97 -5.808039 4 C s
225 2.981794 8 C s 68 2.891390 3 C s
126 2.877503 5 C s 69 -2.780046 3 C px
279 -2.729636 10 O s 254 -2.643625 9 O s
159 -2.504417 6 C s 267 -2.337370 9 O dyy
Vector 243 Occ=0.000000D+00 E= 3.197232D+00
MO Center= -3.3D-01, 2.9D-01, -1.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.135105 5 C s 97 -3.903530 4 C s
69 -3.057245 3 C px 250 -2.864836 9 O s
99 -2.778388 4 C py 10 2.684389 1 C s
300 -2.602270 11 H s 221 2.468033 8 C s
68 2.235953 3 C s 56 -2.021039 2 C dyy
Vector 244 Occ=0.000000D+00 E= 3.210655D+00
MO Center= 5.8D-01, 6.0D-01, 4.2D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.202876 4 C s 72 -3.818684 3 C s
10 -3.483361 1 C s 279 3.177190 10 O s
225 3.040610 8 C s 39 2.678720 2 C s
283 -2.419373 10 O s 155 2.200420 6 C s
159 -2.171540 6 C s 127 -2.122024 5 C px
Vector 245 Occ=0.000000D+00 E= 3.222154D+00
MO Center= 2.3D-04, 2.6D-01, -3.1D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.230089 6 C s 130 -4.606062 5 C s
39 4.124004 2 C s 10 -3.293938 1 C s
68 -3.293166 3 C s 72 3.176339 3 C s
97 3.188779 4 C s 250 -2.438266 9 O s
132 -2.411803 5 C py 69 2.103213 3 C px
Vector 246 Occ=0.000000D+00 E= 3.259275D+00
MO Center= -9.7D-03, 5.6D-01, -5.7D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.899380 5 C s 72 -2.518160 3 C s
225 2.453182 8 C s 97 -2.179481 4 C s
10 1.986200 1 C s 159 -1.716131 6 C s
14 -1.654266 1 C s 126 -1.401938 5 C s
279 1.341158 10 O s 157 -1.144304 6 C py
Vector 247 Occ=0.000000D+00 E= 3.287098D+00
MO Center= -1.1D-01, 8.4D-01, 2.7D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.363887 3 C s 10 2.603115 1 C s
97 -2.577020 4 C s 279 1.954091 10 O s
130 1.921017 5 C s 126 -1.749024 5 C s
155 -1.387505 6 C s 99 -1.259165 4 C py
310 -1.260754 12 H s 69 -1.180194 3 C px
Vector 248 Occ=0.000000D+00 E= 3.296635D+00
MO Center= -1.8D-01, 2.8D-01, -3.0D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.380685 1 C s 126 -1.967551 5 C s
279 1.793494 10 O s 130 1.598135 5 C s
97 -1.458262 4 C s 157 -1.370094 6 C py
72 -1.344952 3 C s 250 -1.329270 9 O s
68 1.165246 3 C s 310 -1.146590 12 H s
Vector 249 Occ=0.000000D+00 E= 3.316655D+00
MO Center= -2.4D-01, 4.7D-01, -2.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.328388 1 C s 97 -3.004505 4 C s
68 2.839914 3 C s 72 1.980576 3 C s
221 -1.845019 8 C s 250 -1.821263 9 O s
16 1.582854 1 C py 43 -1.542207 2 C s
225 -1.523169 8 C s 155 -1.473491 6 C s
Vector 250 Occ=0.000000D+00 E= 3.335772D+00
MO Center= -7.1D-01, 5.5D-01, 2.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.435325 4 C s 39 -3.138951 2 C s
10 -2.915064 1 C s 70 2.581253 3 C py
14 2.134541 1 C s 16 -1.888318 1 C py
68 1.619912 3 C s 279 1.537077 10 O s
170 -1.518505 6 C dxy 40 -1.451886 2 C px
Vector 251 Occ=0.000000D+00 E= 3.341400D+00
MO Center= -7.3D-01, 7.5D-01, 1.2D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -6.025401 3 C s 10 5.842868 1 C s
97 -5.727075 4 C s 130 5.720746 5 C s
155 -4.340718 6 C s 156 -2.925911 6 C px
68 2.859448 3 C s 15 2.491299 1 C px
70 -2.271655 3 C py 128 2.246217 5 C py
Vector 252 Occ=0.000000D+00 E= 3.350928D+00
MO Center= -3.9D-01, 5.3D-01, -1.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.313547 1 C s 39 -6.151669 2 C s
72 4.647911 3 C s 68 -4.492448 3 C s
126 4.421648 5 C s 97 -3.943150 4 C s
330 -3.128209 14 H s 11 2.886633 1 C px
40 2.357093 2 C px 6 -2.273357 1 C s
Vector 253 Occ=0.000000D+00 E= 3.367272D+00
MO Center= 2.0D-01, 5.8D-01, -1.8D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.377713 2 C s 68 -7.322986 3 C s
155 6.233858 6 C s 10 -5.757725 1 C s
72 -5.464998 3 C s 126 -4.271898 5 C s
97 3.422977 4 C s 41 -3.256235 2 C py
12 2.816522 1 C py 99 2.729539 4 C py
Vector 254 Occ=0.000000D+00 E= 3.397005D+00
MO Center= -5.6D-01, 7.3D-01, -1.2D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.092917 3 C s 39 -2.690606 2 C s
130 -2.534709 5 C s 41 2.491307 2 C py
69 -2.438212 3 C px 160 2.430265 6 C px
68 2.198066 3 C s 330 2.020421 14 H s
156 1.922305 6 C px 70 1.755656 3 C py
Vector 255 Occ=0.000000D+00 E= 3.407005D+00
MO Center= -1.5D-01, 3.0D-01, -5.9D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -8.792354 2 C s 10 8.473745 1 C s
155 -8.496985 6 C s 68 6.853962 3 C s
12 -4.518166 1 C py 156 -4.444753 6 C px
126 4.256507 5 C s 221 -4.067687 8 C s
70 3.833016 3 C py 11 2.996356 1 C px
Vector 256 Occ=0.000000D+00 E= 3.430555D+00
MO Center= 2.8D-01, 3.1D-01, 1.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.578088 5 C s 279 -6.151909 10 O s
155 -5.786168 6 C s 97 -5.597061 4 C s
68 4.240642 3 C s 250 3.998404 9 O s
10 3.898980 1 C s 99 -3.467601 4 C py
128 3.428748 5 C py 221 -3.126136 8 C s
Vector 257 Occ=0.000000D+00 E= 3.437546D+00
MO Center= 5.9D-01, 6.8D-01, -2.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.415934 4 C s 39 -2.968340 2 C s
126 -2.962574 5 C s 70 2.081848 3 C py
279 1.883270 10 O s 72 -1.729367 3 C s
10 1.597958 1 C s 99 1.319545 4 C py
237 -1.299039 8 C dxz 128 -1.196031 5 C py
Vector 258 Occ=0.000000D+00 E= 3.451146D+00
MO Center= 3.4D-03, 6.1D-01, -4.9D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.491947 1 C s 279 2.159805 10 O s
25 -1.972887 1 C dxy 69 1.752878 3 C px
221 -1.713610 8 C s 54 -1.566643 2 C dxy
130 -1.563758 5 C s 99 1.521619 4 C py
10 -1.433498 1 C s 310 1.355828 12 H s
Vector 259 Occ=0.000000D+00 E= 3.474958D+00
MO Center= -2.4D-01, 1.0D+00, 2.5D-04, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.680363 3 C s 97 -4.668967 4 C s
14 4.543532 1 C s 126 4.429496 5 C s
155 -4.099713 6 C s 72 -3.747067 3 C s
12 -3.526544 1 C py 10 3.248348 1 C s
156 -3.168270 6 C px 70 -2.884633 3 C py
Vector 260 Occ=0.000000D+00 E= 3.502360D+00
MO Center= -4.1D-01, 4.7D-01, 6.6D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.318849 3 C s 155 -6.475950 6 C s
130 -6.192670 5 C s 10 6.110974 1 C s
68 4.632190 3 C s 126 4.382376 5 C s
41 3.549652 2 C py 225 -3.494912 8 C s
97 -3.261483 4 C s 12 -3.041227 1 C py
Vector 261 Occ=0.000000D+00 E= 3.533333D+00
MO Center= 9.4D-02, 3.8D-01, -3.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.513378 5 C s 221 -6.361609 8 C s
155 -5.887241 6 C s 68 4.401082 3 C s
128 3.309012 5 C py 97 -3.281018 4 C s
156 -2.453913 6 C px 98 2.409125 4 C px
10 2.239728 1 C s 310 -2.181519 12 H s
Vector 262 Occ=0.000000D+00 E= 3.544198D+00
MO Center= -8.1D-01, 8.6D-01, 2.4D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.908796 3 C s 10 1.722008 1 C s
221 1.670760 8 C s 279 -1.657284 10 O s
130 -1.553683 5 C s 225 -1.446697 8 C s
39 -1.243207 2 C s 54 -1.180417 2 C dxy
70 -1.108014 3 C py 40 1.098779 2 C px
Vector 263 Occ=0.000000D+00 E= 3.556363D+00
MO Center= -6.6D-01, 4.3D-01, 1.6D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.627006 2 C s 69 2.427495 3 C px
97 2.241712 4 C s 10 -2.037298 1 C s
250 -1.697284 9 O s 221 -1.590639 8 C s
279 1.404403 10 O s 68 -1.347915 3 C s
223 -1.314948 8 C py 222 1.267112 8 C px
Vector 264 Occ=0.000000D+00 E= 3.565702D+00
MO Center= -6.3D-02, 6.4D-01, 1.4D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.555588 3 C s 97 -3.059103 4 C s
10 2.690220 1 C s 68 2.430979 3 C s
130 -2.354118 5 C s 69 -2.230993 3 C px
279 -2.068829 10 O s 39 -1.793955 2 C s
250 1.767227 9 O s 40 1.688680 2 C px
Vector 265 Occ=0.000000D+00 E= 3.579061D+00
MO Center= -4.1D-01, 3.8D-01, 8.1D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.943005 4 C s 68 -4.139496 3 C s
39 2.664047 2 C s 69 2.541499 3 C px
99 2.531715 4 C py 330 2.322566 14 H s
320 1.810494 13 H s 159 1.728163 6 C s
250 -1.729130 9 O s 73 1.664075 3 C px
Vector 266 Occ=0.000000D+00 E= 3.605155D+00
MO Center= -2.8D-01, 1.8D-01, 1.1D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.422866 2 C s 68 -4.041484 3 C s
69 3.875879 3 C px 10 -3.430118 1 C s
97 3.389324 4 C s 126 -2.860984 5 C s
221 -2.409219 8 C s 41 -2.094402 2 C py
99 1.979086 4 C py 330 1.972945 14 H s
Vector 267 Occ=0.000000D+00 E= 3.610092D+00
MO Center= 1.9D-01, 8.6D-01, -1.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.231481 2 C s 126 -8.568095 5 C s
68 -8.450527 3 C s 10 -8.080756 1 C s
97 7.139911 4 C s 69 6.958840 3 C px
155 6.893518 6 C s 41 -4.633936 2 C py
300 -4.497311 11 H s 221 -4.308437 8 C s
Vector 268 Occ=0.000000D+00 E= 3.653529D+00
MO Center= 1.0D+00, 6.4D-01, -1.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.480006 3 C s 225 -4.563777 8 C s
10 -4.239446 1 C s 69 4.201142 3 C px
155 4.026841 6 C s 39 3.750407 2 C s
159 3.718291 6 C s 130 -3.372733 5 C s
222 3.244265 8 C px 126 -2.948903 5 C s
Vector 269 Occ=0.000000D+00 E= 3.683130D+00
MO Center= -4.6D-01, 5.5D-01, 4.5D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.109633 6 C s 221 -3.240327 8 C s
126 -3.211287 5 C s 225 2.730878 8 C s
69 2.309721 3 C px 10 -2.204369 1 C s
14 -2.089652 1 C s 53 -2.070630 2 C dxx
127 2.015142 5 C px 159 -2.014568 6 C s
Vector 270 Occ=0.000000D+00 E= 3.695693D+00
MO Center= -1.4D-01, 4.0D-01, -3.0D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.043253 6 C s 10 3.783520 1 C s
39 -3.749689 2 C s 69 -3.061360 3 C px
126 2.867806 5 C s 84 2.065474 3 C dxz
320 -2.073983 13 H s 93 1.947071 4 C s
111 1.750253 4 C dxx 98 1.685386 4 C px
Vector 271 Occ=0.000000D+00 E= 3.729060D+00
MO Center= -1.4D-01, 7.4D-01, 3.6D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 3.094265 8 C s 159 -2.416912 6 C s
69 2.253818 3 C px 43 1.786769 2 C s
130 -1.730541 5 C s 15 -1.696440 1 C px
68 -1.420683 3 C s 99 1.410367 4 C py
11 1.359674 1 C px 114 1.316127 4 C dyy
Vector 272 Occ=0.000000D+00 E= 3.735934D+00
MO Center= -8.0D-01, 7.2D-01, 3.3D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -7.780533 3 C s 39 7.445981 2 C s
155 7.399736 6 C s 97 6.799090 4 C s
126 -6.557262 5 C s 10 -5.768909 1 C s
14 -5.071420 1 C s 41 -4.652011 2 C py
69 3.873607 3 C px 128 -3.572677 5 C py
Vector 273 Occ=0.000000D+00 E= 3.759875D+00
MO Center= 3.2D-01, 5.7D-01, -4.5D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 4.156898 3 C py 279 3.660867 10 O s
250 -3.457193 9 O s 97 3.373882 4 C s
310 3.120508 12 H s 300 -2.942012 11 H s
39 -2.744679 2 C s 56 -2.676642 2 C dyy
35 -2.422095 2 C s 14 2.211357 1 C s
Vector 274 Occ=0.000000D+00 E= 3.782615D+00
MO Center= 6.9D-01, 4.8D-01, -2.7D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.650474 1 C s 72 -3.628448 3 C s
44 2.853188 2 C px 68 2.853210 3 C s
221 -2.622957 8 C s 225 -2.522647 8 C s
56 -2.364426 2 C dyy 159 2.153539 6 C s
35 -1.832811 2 C s 83 -1.810004 3 C dxy
Vector 275 Occ=0.000000D+00 E= 3.811797D+00
MO Center= 1.8D+00, 2.0D+00, 5.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 3.524971 3 C px 155 3.491667 6 C s
39 3.318887 2 C s 126 -2.994404 5 C s
97 2.941736 4 C s 10 -2.816886 1 C s
41 -2.628165 2 C py 68 -2.301247 3 C s
221 -1.758579 8 C s 98 -1.520069 4 C px
Vector 276 Occ=0.000000D+00 E= 3.882385D+00
MO Center= 2.5D-01, 6.0D-01, 1.9D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 13.823127 4 C s 126 -13.265825 5 C s
155 10.583157 6 C s 68 -10.128756 3 C s
10 -9.140400 1 C s 25 7.613117 1 C dxy
39 7.383546 2 C s 54 5.510464 2 C dxy
156 5.074157 6 C px 300 4.689391 11 H s
Vector 277 Occ=0.000000D+00 E= 3.932101D+00
MO Center= -1.4D+00, 1.4D+00, 1.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.973322 3 C s 126 6.826848 5 C s
97 -6.157653 4 C s 39 -5.726088 2 C s
155 -5.058270 6 C s 10 4.232100 1 C s
25 -3.814359 1 C dxy 54 -3.023403 2 C dxy
69 -2.280159 3 C px 156 -2.192761 6 C px
Vector 278 Occ=0.000000D+00 E= 3.942805D+00
MO Center= 3.1D-01, 7.3D-01, -2.6D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.580764 2 C s 68 -9.469159 3 C s
126 -7.781205 5 C s 155 6.058361 6 C s
10 -5.161675 1 C s 97 5.184279 4 C s
25 4.535704 1 C dxy 41 -3.924331 2 C py
112 -3.626424 4 C dxy 70 -3.399705 3 C py
Vector 279 Occ=0.000000D+00 E= 3.952630D+00
MO Center= -4.7D-01, 6.5D-01, 2.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -7.757005 5 C s 97 7.578122 4 C s
68 -6.395837 3 C s 155 5.007190 6 C s
10 -4.848180 1 C s 39 4.723743 2 C s
54 4.513447 2 C dxy 83 -4.020133 3 C dxy
25 3.745359 1 C dxy 99 3.342965 4 C py
Vector 280 Occ=0.000000D+00 E= 3.980414D+00
MO Center= -1.2D+00, 3.4D-01, 1.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.068935 3 C s 126 1.778548 5 C s
39 -1.751789 2 C s 97 -1.455928 4 C s
83 1.394512 3 C dxy 221 -1.385195 8 C s
10 1.276108 1 C s 14 1.095007 1 C s
25 -0.987472 1 C dxy 155 -0.985557 6 C s
Vector 281 Occ=0.000000D+00 E= 3.986901D+00
MO Center= 3.6D-01, 1.1D-01, -4.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.346929 2 C s 10 -1.612472 1 C s
130 -1.570226 5 C s 126 -1.414638 5 C s
68 -1.339971 3 C s 83 -1.252739 3 C dxy
72 1.219875 3 C s 97 0.994081 4 C s
221 0.857964 8 C s 325 -0.855999 13 H pz
Vector 282 Occ=0.000000D+00 E= 3.998331D+00
MO Center= -7.8D-01, 1.6D+00, -3.8D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -1.108932 8 C s 83 1.048800 3 C dxy
56 0.834278 2 C dyy 315 -0.720918 12 H pz
155 0.701888 6 C s 318 0.693318 12 H pz
305 0.679529 11 H pz 308 -0.665849 11 H pz
57 -0.640348 2 C dyz 196 -0.635218 7 Cl s
Vector 283 Occ=0.000000D+00 E= 4.039629D+00
MO Center= -2.1D-01, 6.7D-01, 7.9D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.320167 3 C s 39 -3.818612 2 C s
155 3.542967 6 C s 97 -3.356895 4 C s
54 3.171062 2 C dxy 72 -3.144501 3 C s
225 2.693392 8 C s 151 -2.416636 6 C s
112 -2.383236 4 C dxy 141 -2.196577 5 C dxy
Vector 284 Occ=0.000000D+00 E= 4.074060D+00
MO Center= 6.1D-03, 8.6D-01, 9.5D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.214836 4 C s 320 3.543017 13 H s
112 3.467936 4 C dxy 68 -3.365358 3 C s
14 -3.274849 1 C s 82 3.265361 3 C dxx
114 -3.117110 4 C dyy 93 -3.090827 4 C s
83 2.824353 3 C dxy 72 2.375517 3 C s
Vector 285 Occ=0.000000D+00 E= 4.083905D+00
MO Center= -6.2D-01, 1.1D+00, 5.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -11.103277 6 C s 10 10.971032 1 C s
97 -10.929480 4 C s 126 10.192252 5 C s
68 8.185623 3 C s 39 -4.812314 2 C s
300 4.746170 11 H s 6 -4.526045 1 C s
156 -3.863584 6 C px 27 -3.709493 1 C dyy
Vector 286 Occ=0.000000D+00 E= 4.098601D+00
MO Center= -6.0D-02, 3.8D-01, 2.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -7.361226 3 C s 39 6.729191 2 C s
155 6.696244 6 C s 10 -5.776263 1 C s
169 -5.702685 6 C dxx 330 5.236424 14 H s
151 -4.027330 6 C s 300 -3.523891 11 H s
56 -3.445054 2 C dyy 27 3.333182 1 C dyy
Vector 287 Occ=0.000000D+00 E= 4.116108D+00
MO Center= -3.5D-01, 9.5D-01, 1.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.064248 2 C s 10 -7.045298 1 C s
310 4.721863 12 H s 35 -3.915043 2 C s
56 -3.680586 2 C dyy 330 -3.134795 14 H s
155 3.058989 6 C s 72 -2.865481 3 C s
41 -2.844163 2 C py 169 2.499407 6 C dxx
Vector 288 Occ=0.000000D+00 E= 4.151836D+00
MO Center= -5.8D-01, 7.4D-01, 7.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.757068 5 C s 93 4.270806 4 C s
320 -4.154127 13 H s 82 -3.880475 3 C dxx
114 3.797548 4 C dyy 155 -3.669857 6 C s
111 3.617612 4 C dxx 35 3.518229 2 C s
56 3.377901 2 C dyy 122 -3.391291 5 C s
Vector 289 Occ=0.000000D+00 E= 4.176007D+00
MO Center= 5.4D-01, 6.7D-01, 1.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.348464 1 C s 39 -5.287730 2 C s
72 4.609322 3 C s 126 3.903645 5 C s
70 3.772547 3 C py 82 3.560338 3 C dxx
98 3.568176 4 C px 155 -3.063404 6 C s
112 2.373156 4 C dxy 99 2.287711 4 C py
Vector 290 Occ=0.000000D+00 E= 4.194731D+00
MO Center= 2.8D-01, 1.0D+00, 1.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.874639 3 C s 169 -3.620950 6 C dxx
330 3.554584 14 H s 155 -2.721504 6 C s
14 -2.631973 1 C s 39 2.536391 2 C s
141 2.358696 5 C dxy 143 1.971014 5 C dyy
159 1.894184 6 C s 300 -1.859679 11 H s
Vector 291 Occ=0.000000D+00 E= 4.221845D+00
MO Center= 1.3D+00, 1.5D+00, 3.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.580854 3 C s 130 -4.865547 5 C s
6 -2.726974 1 C s 68 -2.603027 3 C s
93 2.518310 4 C s 320 -2.528428 13 H s
310 -2.512783 12 H s 114 2.486249 4 C dyy
126 2.467709 5 C s 112 -2.353496 4 C dxy
Vector 292 Occ=0.000000D+00 E= 4.280811D+00
MO Center= -2.0D+00, 7.1D-01, 6.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 5.618712 6 C py 12 4.021888 1 C py
126 3.781704 5 C s 11 3.750991 1 C px
127 -3.494920 5 C px 40 3.332879 2 C px
128 3.264340 5 C py 10 -2.936826 1 C s
70 -2.864177 3 C py 99 -2.795110 4 C py
Vector 293 Occ=0.000000D+00 E= 4.318558D+00
MO Center= -2.3D-01, 1.3D+00, 2.8D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.056117 1 C s 39 -5.131734 2 C s
25 -4.782912 1 C dxy 130 4.227532 5 C s
40 3.549703 2 C px 54 -3.515283 2 C dxy
11 3.334145 1 C px 225 3.180541 8 C s
72 -2.999122 3 C s 172 2.914475 6 C dyy
Vector 294 Occ=0.000000D+00 E= 4.361091D+00
MO Center= -1.3D-01, 1.3D+00, 6.6D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.319115 2 C s 310 -5.214045 12 H s
25 5.107423 1 C dxy 300 4.825888 11 H s
54 4.736794 2 C dxy 68 -4.337340 3 C s
130 -4.185625 5 C s 14 4.047875 1 C s
56 3.863661 2 C dyy 70 -3.550886 3 C py
Vector 295 Occ=0.000000D+00 E= 4.397055D+00
MO Center= -1.2D-01, -2.2D-02, -2.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 7.219032 3 C py 40 -5.756099 2 C px
98 5.345508 4 C px 127 5.329449 5 C px
157 -4.731833 6 C py 99 4.161142 4 C py
11 -3.911835 1 C px 68 -2.788561 3 C s
126 2.800976 5 C s 72 -2.761575 3 C s
Vector 296 Occ=0.000000D+00 E= 4.478536D+00
MO Center= -2.1D-01, 1.6D-01, -1.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.493918 1 C s 85 4.458297 3 C dyy
172 -4.307503 6 C dyy 141 -3.925984 5 C dxy
112 -3.905283 4 C dxy 53 -3.846591 2 C dxx
35 -3.765076 2 C s 64 3.780883 3 C s
24 3.561575 1 C dxx 140 3.468963 5 C dxx
Vector 297 Occ=0.000000D+00 E= 4.540473D+00
MO Center= -7.5D-02, 4.5D-01, -5.9D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -7.969542 3 C s 39 7.360233 2 C s
97 6.819787 4 C s 112 -6.348279 4 C dxy
330 5.775305 14 H s 72 5.062235 3 C s
85 4.855795 3 C dyy 169 -4.755667 6 C dxx
300 -4.237955 11 H s 221 -4.104371 8 C s
Vector 298 Occ=0.000000D+00 E= 4.601772D+00
MO Center= -1.8D+00, -1.9D+00, 1.6D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 11.738757 7 Cl s 196 -8.490126 7 Cl s
155 6.624293 6 C s 179 6.332802 7 Cl s
97 5.864323 4 C s 126 -5.863584 5 C s
68 -4.786953 3 C s 206 -4.500863 7 Cl dxx
209 -4.479078 7 Cl dyy 211 -4.419173 7 Cl dzz
Vector 299 Occ=0.000000D+00 E= 4.676454D+00
MO Center= -9.4D-01, 1.2D+00, 1.3D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.859783 2 C s 320 2.664097 13 H s
155 2.062380 6 C s 10 2.014245 1 C s
300 -1.923192 11 H s 72 -1.842812 3 C s
112 1.848524 4 C dxy 97 -1.808884 4 C s
126 -1.677499 5 C s 301 -1.610677 11 H s
Vector 300 Occ=0.000000D+00 E= 4.808139D+00
MO Center= -5.0D-01, 3.6D-01, -3.0D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.970324 7 Cl s 68 2.939316 3 C s
155 -2.702180 6 C s 310 -2.690609 12 H s
72 2.468303 3 C s 330 2.371002 14 H s
112 2.222438 4 C dxy 56 2.014344 2 C dyy
169 -1.954026 6 C dxx 130 -1.817089 5 C s
Vector 301 Occ=0.000000D+00 E= 4.928340D+00
MO Center= -4.7D-01, 6.1D-01, -1.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.404611 4 C dxy 225 -2.311991 8 C s
97 -2.205079 4 C s 320 2.151010 13 H s
25 -1.996490 1 C dxy 155 -1.930203 6 C s
73 1.893684 3 C px 180 1.866422 7 Cl s
10 1.646250 1 C s 141 1.648309 5 C dxy
Vector 302 Occ=0.000000D+00 E= 5.010848D+00
MO Center= 2.7D+00, 1.7D+00, 3.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.994876 3 C s 14 -5.294738 1 C s
44 -3.159498 2 C px 130 -2.595106 5 C s
103 -1.746845 4 C py 131 -1.723159 5 C px
102 -1.702641 4 C px 15 -1.647517 1 C px
278 -1.367004 10 O pz 68 -1.140662 3 C s
Vector 303 Occ=0.000000D+00 E= 5.058540D+00
MO Center= 1.8D+00, -2.1D-01, -3.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.246390 5 C s 72 -2.675504 3 C s
102 2.033925 4 C px 39 1.493659 2 C s
10 -1.332319 1 C s 249 -1.214043 9 O pz
155 1.002390 6 C s 245 0.972886 9 O pz
70 -0.959230 3 C py 73 -0.944436 3 C px
Vector 304 Occ=0.000000D+00 E= 5.080268D+00
MO Center= -1.9D-01, 6.3D-02, -1.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.365939 3 C s 130 -2.588666 5 C s
14 -2.450497 1 C s 225 -2.027970 8 C s
221 -2.015359 8 C s 160 2.003383 6 C px
151 -1.674250 6 C s 152 -1.477473 6 C px
131 -1.389303 5 C px 123 -1.350553 5 C px
Vector 305 Occ=0.000000D+00 E= 5.090774D+00
MO Center= 3.0D-01, 5.0D-01, -3.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -2.836003 5 C s 72 2.812303 3 C s
83 2.288845 3 C dxy 132 -1.787306 5 C py
45 1.713018 2 C py 35 1.611158 2 C s
66 -1.591091 3 C py 95 -1.547101 4 C py
37 -1.452752 2 C py 102 -1.418061 4 C px
Vector 306 Occ=0.000000D+00 E= 5.168161D+00
MO Center= -1.2D+00, 1.6D+00, 1.7D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 4.569379 1 C dxy 54 3.829969 2 C dxy
169 3.845692 6 C dxx 300 3.623497 11 H s
27 -3.372310 1 C dyy 330 -2.975218 14 H s
6 -2.934075 1 C s 97 2.935845 4 C s
56 2.903970 2 C dyy 310 -2.820979 12 H s
Vector 307 Occ=0.000000D+00 E= 5.267794D+00
MO Center= 4.2D-02, 2.9D-01, -8.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.597817 5 C s 170 -2.335061 6 C dxy
153 -2.301295 6 C py 123 2.279766 5 C px
94 2.101958 4 C px 66 2.081830 3 C py
36 -1.906628 2 C px 72 -1.891960 3 C s
7 -1.812721 1 C px 54 1.688607 2 C dxy
Vector 308 Occ=0.000000D+00 E= 5.312363D+00
MO Center= 1.8D+00, 1.1D-01, -2.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 4.183532 3 C dxy 130 2.406878 5 C s
56 2.273184 2 C dyy 72 -2.197228 3 C s
222 1.913981 8 C px 236 1.892093 8 C dxy
69 1.867846 3 C px 66 -1.842924 3 C py
36 1.672164 2 C px 68 1.649723 3 C s
Vector 309 Occ=0.000000D+00 E= 5.614265D+00
MO Center= 2.6D+00, 1.5D+00, 2.9D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 1.798154 10 O px 72 1.762175 3 C s
221 -1.717100 8 C s 130 -1.688667 5 C s
250 -1.580594 9 O s 238 1.443509 8 C dyy
85 -1.404452 3 C dyy 68 1.323882 3 C s
222 1.308023 8 C px 223 -1.211843 8 C py
Vector 310 Occ=0.000000D+00 E= 6.026333D+00
MO Center= 2.6D+00, 1.2D+00, 1.5D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.960678 3 C s 14 -1.937779 1 C s
218 1.670345 8 C px 112 1.611899 4 C dxy
221 -1.478619 8 C s 85 -1.456000 3 C dyy
277 1.440158 10 O py 82 1.364839 3 C dxx
54 -1.340870 2 C dxy 39 -1.288095 2 C s
Vector 311 Occ=0.000000D+00 E= 6.375413D+00
MO Center= 2.7D+00, 3.9D-01, -1.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
236 2.551602 8 C dxy 219 2.429201 8 C py
97 2.371693 4 C s 248 1.713228 9 O py
217 -1.653296 8 C s 250 1.375728 9 O s
70 1.248742 3 C py 85 1.165462 3 C dyy
93 -1.159552 4 C s 265 -1.142480 9 O dxy
Vector 312 Occ=0.000000D+00 E= 6.784657D+00
MO Center= 2.9D+00, 9.5D-02, -3.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 -1.375196 9 O dxz 70 1.335731 3 C py
39 -1.104533 2 C s 262 -0.813793 9 O dyz
266 0.707331 9 O dxz 98 0.663332 4 C px
130 0.591569 5 C s 14 -0.580774 1 C s
291 -0.578793 10 O dyz 225 0.543613 8 C s
Vector 313 Occ=0.000000D+00 E= 6.861122D+00
MO Center= 2.8D+00, 1.4D+00, 2.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
289 1.531448 10 O dxz 70 -1.215826 3 C py
97 -1.006767 4 C s 40 0.931963 2 C px
295 -0.887637 10 O dxz 39 0.861089 2 C s
288 -0.812619 10 O dxy 130 -0.669408 5 C s
294 0.548572 10 O dxy 14 0.519878 1 C s
Vector 314 Occ=0.000000D+00 E= 6.882488D+00
MO Center= 2.9D+00, -2.0D-01, -4.4D-01, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.252258 3 C s 14 -1.241040 1 C s
236 -1.208564 8 C dxy 259 -1.157549 9 O dxy
127 -1.019768 5 C px 126 -1.008054 5 C s
223 -0.994833 8 C py 279 0.937115 10 O s
97 0.898662 4 C s 250 -0.874393 9 O s
Vector 315 Occ=0.000000D+00 E= 6.972763D+00
MO Center= 2.8D+00, 1.3D+00, 1.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 1.118064 10 O dyz 97 -0.895338 4 C s
70 -0.805161 3 C py 72 -0.803687 3 C s
297 -0.784479 10 O dyz 290 -0.701305 10 O dyy
54 -0.652554 2 C dxy 292 0.651306 10 O dzz
225 0.647197 8 C s 260 -0.594331 9 O dxz
Vector 316 Occ=0.000000D+00 E= 7.083762D+00
MO Center= 2.9D+00, 3.0D-02, -3.4D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 -1.010577 9 O dyz 260 1.001090 9 O dxz
72 -0.829796 3 C s 268 0.805357 9 O dyz
266 -0.780373 9 O dxz 85 0.755005 3 C dyy
289 -0.676519 10 O dxz 239 0.616749 8 C dyz
112 -0.599091 4 C dxy 69 -0.594016 3 C px
Vector 317 Occ=0.000000D+00 E= 7.177243D+00
MO Center= 2.8D+00, 1.1D+00, 1.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 3.157393 10 O s 236 2.178886 8 C dxy
223 -1.859293 8 C py 83 1.710294 3 C dxy
280 -1.443137 10 O px 217 -1.097805 8 C s
254 -1.058975 9 O s 340 -1.053135 15 H s
250 -1.016448 9 O s 298 -0.937041 10 O dzz
Vector 318 Occ=0.000000D+00 E= 7.233416D+00
MO Center= 2.9D+00, 5.5D-01, -1.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.454337 9 O s 279 -2.597868 10 O s
223 1.904200 8 C py 236 1.894855 8 C dxy
83 1.509047 3 C dxy 252 1.358479 9 O py
221 1.106642 8 C s 235 -1.000822 8 C dxx
283 -1.002922 10 O s 291 0.947944 10 O dyz
Vector 319 Occ=0.000000D+00 E= 7.307968D+00
MO Center= 2.9D+00, 5.4D-01, -1.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 3.508427 10 O s 250 2.491885 9 O s
72 -2.445710 3 C s 238 -2.110555 8 C dyy
340 -1.904414 15 H s 14 1.794262 1 C s
280 -1.755813 10 O px 69 1.564715 3 C px
283 -1.425773 10 O s 251 -1.402575 9 O px
Vector 320 Occ=0.000000D+00 E= 7.394223D+00
MO Center= 2.9D+00, 1.0D+00, 5.7D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.679046 9 O s 279 2.862702 10 O s
235 -2.784784 8 C dxx 68 -2.717254 3 C s
225 2.670223 8 C s 39 2.531191 2 C s
217 -2.433347 8 C s 238 -2.011871 8 C dyy
159 -1.856602 6 C s 281 -1.860235 10 O py
Vector 321 Occ=0.000000D+00 E= 7.487206D+00
MO Center= 2.9D+00, 1.4D+00, 2.1D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 1.802755 15 H s 294 1.643949 10 O dxy
279 -1.572505 10 O s 130 1.551080 5 C s
225 1.537692 8 C s 288 -1.504086 10 O dxy
72 -1.448194 3 C s 222 -1.425443 8 C px
159 -1.358218 6 C s 69 -1.257768 3 C px
Vector 322 Occ=0.000000D+00 E= 8.530583D+00
MO Center= -8.3D-01, 3.2D-01, 5.5D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.372306 5 C s 151 3.172568 6 C s
93 2.995890 4 C s 35 2.830557 2 C s
6 2.756934 1 C s 155 2.572734 6 C s
97 2.372293 4 C s 64 2.334194 3 C s
126 2.301297 5 C s 196 -2.192513 7 Cl s
Vector 323 Occ=0.000000D+00 E= 8.662231D+00
MO Center= -6.6D-01, 5.7D-01, 2.6D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -4.042745 5 C s 35 4.002732 2 C s
126 -3.258976 5 C s 6 3.123071 1 C s
39 2.903056 2 C s 10 2.497911 1 C s
93 -2.303572 4 C s 97 -1.927100 4 C s
52 -1.820086 2 C dzz 50 -1.808078 2 C dyy
Vector 324 Occ=0.000000D+00 E= 8.680944D+00
MO Center= -4.7D-01, 4.4D-01, -1.1D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.262569 3 C s 151 -3.519626 6 C s
68 3.401111 3 C s 93 3.158550 4 C s
155 -3.122964 6 C s 6 -2.691996 1 C s
72 -2.393445 3 C s 81 -1.952269 3 C dzz
76 -1.927048 3 C dxx 10 -1.906850 1 C s
Vector 325 Occ=0.000000D+00 E= 8.839214D+00
MO Center= 2.2D+00, 5.6D-01, -9.5D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 8.101796 8 C s 72 -5.849931 3 C s
217 5.671255 8 C s 130 3.226024 5 C s
232 -3.077323 8 C dyy 229 -3.036955 8 C dxx
234 -3.051458 8 C dzz 238 -3.036673 8 C dyy
240 -2.773588 8 C dzz 225 2.755821 8 C s
Vector 326 Occ=0.000000D+00 E= 8.909870D+00
MO Center= -7.1D-01, 4.2D-01, 4.6D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -7.146194 5 C s 72 6.674182 3 C s
39 5.587755 2 C s 126 5.195892 5 C s
225 -4.898784 8 C s 155 -4.335098 6 C s
68 -3.378506 3 C s 122 3.229134 5 C s
159 3.127947 6 C s 35 3.002395 2 C s
Vector 327 Occ=0.000000D+00 E= 8.919128D+00
MO Center= -7.2D-01, 5.3D-01, 3.5D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -7.198503 3 C s 14 6.868177 1 C s
10 -5.763680 1 C s 97 -5.233487 4 C s
155 4.769011 6 C s 68 4.167404 3 C s
6 -3.080692 1 C s 93 -2.916450 4 C s
151 2.520226 6 C s 64 2.360373 3 C s
Vector 328 Occ=0.000000D+00 E= 9.025685D+00
MO Center= -4.1D-01, 5.6D-01, -3.7D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.230384 3 C s 39 -6.732006 2 C s
97 -6.498767 4 C s 10 6.337598 1 C s
126 5.922765 5 C s 155 -5.638490 6 C s
35 -2.503584 2 C s 64 2.377768 3 C s
6 2.353026 1 C s 93 -2.344105 4 C s
Vector 329 Occ=0.000000D+00 E= 1.434552D+01
MO Center= -2.0D+00, -2.4D+00, 1.8D-02, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 5.536921 7 Cl s 179 4.867053 7 Cl s
196 -3.800945 7 Cl s 177 -3.142988 7 Cl s
200 -2.657776 7 Cl dxx 203 -2.659017 7 Cl dyy
205 -2.659841 7 Cl dzz 206 -2.169115 7 Cl dxx
209 -2.155118 7 Cl dyy 211 -2.160497 7 Cl dzz
Vector 330 Occ=0.000000D+00 E= 1.762563D+01
MO Center= 2.9D+00, 1.1D+00, 9.2D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.498947 10 O s 279 4.623543 10 O s
72 -4.383870 3 C s 246 4.403187 9 O s
250 3.374087 9 O s 225 3.068689 8 C s
287 -2.739530 10 O dxx 292 -2.744456 10 O dzz
290 -2.729867 10 O dyy 130 2.686537 5 C s
Vector 331 Occ=0.000000D+00 E= 1.786157D+01
MO Center= 2.9D+00, 3.3D-01, -2.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.247797 9 O s 250 6.226008 9 O s
279 -4.263839 10 O s 275 -4.222929 10 O s
258 -2.750943 9 O dxx 261 -2.748252 9 O dyy
263 -2.750921 9 O dzz 269 -2.350271 9 O dzz
264 -2.333075 9 O dxx 267 -2.298298 9 O dyy
Vector 332 Occ=0.000000D+00 E= 2.586251D+01
MO Center= -2.0D+00, -2.3D+00, 1.7D-02, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 3.444225 7 Cl pz 183 3.412759 7 Cl pz
189 -2.434592 7 Cl pz 192 1.290794 7 Cl pz
195 -0.614870 7 Cl pz 199 0.290056 7 Cl pz
225 0.196388 8 C s 72 -0.179920 3 C s
144 0.174840 5 C dyz 130 0.168565 5 C s
Vector 333 Occ=0.000000D+00 E= 2.622158D+01
MO Center= -2.0D+00, -2.3D+00, 1.7D-02, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.127052 7 Cl px 181 3.108869 7 Cl px
187 -2.275100 7 Cl px 14 2.026272 1 C s
127 -1.894339 5 C px 97 1.843480 4 C s
185 -1.519901 7 Cl py 182 -1.511085 7 Cl py
155 -1.451104 6 C s 98 -1.364082 4 C px
Vector 334 Occ=0.000000D+00 E= 2.766833D+01
MO Center= -2.0D+00, -2.3D+00, 1.7D-02, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.871025 4 C s 155 4.686102 6 C s
126 -4.069027 5 C s 68 -3.801531 3 C s
10 -3.646594 1 C s 182 -3.259062 7 Cl py
185 -3.234940 7 Cl py 128 -2.783819 5 C py
188 2.653934 7 Cl py 39 2.523548 2 C s
Vector 335 Occ=0.000000D+00 E= 3.452739D+01
MO Center= -7.4D-01, 5.1D-01, 5.0D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.007912 1 C s 126 2.778550 5 C s
6 2.764675 1 C s 97 2.728954 4 C s
151 2.723818 6 C s 196 -2.731340 7 Cl s
35 2.678274 2 C s 93 2.648646 4 C s
122 2.405463 5 C s 155 2.351259 6 C s
Vector 336 Occ=0.000000D+00 E= 3.564639D+01
MO Center= -5.7D-03, 3.4D-01, -1.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 7.010828 8 C s 155 -5.822007 6 C s
151 -3.980815 6 C s 97 3.633528 4 C s
217 3.343846 8 C s 147 3.072984 6 C s
213 -2.949748 8 C s 68 -2.680582 3 C s
169 2.394388 6 C dxx 238 -2.144807 8 C dyy
Vector 337 Occ=0.000000D+00 E= 3.583672D+01
MO Center= 2.8D-03, 7.2D-01, -1.3D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.364213 2 C s 35 4.202743 2 C s
93 -3.841558 4 C s 130 -3.643523 5 C s
31 -3.275757 2 C s 97 -3.265806 4 C s
14 3.000274 1 C s 89 2.731198 4 C s
221 2.594320 8 C s 53 -2.451469 2 C dxx
Vector 338 Occ=0.000000D+00 E= 3.591282D+01
MO Center= -8.4D-01, 9.4D-01, 1.2D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 -8.077516 1 C s 10 7.745771 1 C s
72 7.607354 3 C s 6 4.049107 1 C s
97 3.859694 4 C s 68 -3.690843 3 C s
2 -3.465637 1 C s 126 -3.165802 5 C s
155 -3.093241 6 C s 16 2.792527 1 C py
Vector 339 Occ=0.000000D+00 E= 3.606129D+01
MO Center= 4.0D-01, 6.4D-01, -2.7D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.700862 3 C s 130 -6.160350 5 C s
221 -5.495218 8 C s 225 -4.572474 8 C s
155 -4.414418 6 C s 217 -3.509403 8 C s
159 3.359234 6 C s 39 3.235770 2 C s
126 3.155599 5 C s 35 2.874343 2 C s
Vector 340 Occ=0.000000D+00 E= 3.613684D+01
MO Center= -1.3D-01, -1.3D-02, -1.2D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.877440 3 C s 68 -6.282943 3 C s
130 -5.579788 5 C s 126 5.433841 5 C s
64 -4.680587 3 C s 225 -4.204515 8 C s
122 4.020033 5 C s 60 3.434366 3 C s
118 -2.985002 5 C s 143 -2.648964 5 C dyy
Vector 341 Occ=0.000000D+00 E= 3.648418D+01
MO Center= -3.8D-01, 2.9D-01, -7.2D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.534930 4 C s 126 -5.121237 5 C s
68 -5.021146 3 C s 39 3.872118 2 C s
155 3.844825 6 C s 10 -3.572199 1 C s
221 3.576077 8 C s 93 3.127381 4 C s
35 3.089916 2 C s 151 2.967192 6 C s
Vector 342 Occ=0.000000D+00 E= 6.693941D+01
MO Center= 2.9D+00, 8.4D-01, -1.2D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.737584 3 C s 250 -4.073698 9 O s
275 -4.087265 10 O s 279 -3.946136 10 O s
246 -3.537529 9 O s 225 -3.493368 8 C s
271 3.241923 10 O s 130 -2.913962 5 C s
242 2.862738 9 O s 283 2.126580 10 O s
Vector 343 Occ=0.000000D+00 E= 6.763698D+01
MO Center= 2.9D+00, 5.8D-01, -1.2D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 5.883956 9 O s 279 -4.964151 10 O s
246 3.863406 9 O s 275 -3.450692 10 O s
242 -3.283744 9 O s 271 2.905566 10 O s
283 2.146224 10 O s 241 2.039559 9 O s
269 -1.985560 9 O dzz 264 -1.972022 9 O dxx
Vector 344 Occ=0.000000D+00 E= 2.211155D+02
MO Center= -2.0D+00, -2.3D+00, 1.7D-02, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 1.979249 7 Cl s 177 -1.767254 7 Cl s
175 -1.555325 7 Cl s 180 1.239700 7 Cl s
179 1.087388 7 Cl s 196 -0.871793 7 Cl s
178 0.772398 7 Cl s 200 -0.627861 7 Cl dxx
203 -0.628039 7 Cl dyy 205 -0.628280 7 Cl dzz
center of mass
--------------
x = -0.00974009 y = -0.14074321 z = -0.01726242
moments of inertia (a.u.)
------------------
1283.735607067953 -795.365583420412 36.307949159220
-795.365583420412 2118.476464751952 -46.410748834748
36.307949159220 -46.410748834748 3355.604593677959
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 -1.387326 -0.397140 -0.397140 -0.593046
1 0 1 0 1.299404 2.120571 2.120571 -2.941737
1 0 0 1 0.441754 0.557086 0.557086 -0.672417
2 2 0 0 -56.339237 -565.783487 -565.783487 1075.227737
2 1 1 0 -0.664458 -194.302492 -194.302492 387.940527
2 1 0 1 2.113486 8.954057 8.954057 -15.794629
2 0 2 0 -42.803561 -351.727456 -351.727456 660.651351
2 0 1 1 0.798552 -13.009838 -13.009838 26.818228
2 0 0 2 -49.021414 -30.863777 -30.863777 12.706140
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 15
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 348
number of shells: 144
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
Cl 1.00 88 18.0 590
O 0.60 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 754
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=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.712983 3.062398 0.060646 0.000157 0.000197 0.000589
2 C -0.094897 3.258653 -0.003218 0.000041 -0.000141 -0.000763
3 C 1.393428 1.081657 -0.050749 -0.000332 0.000116 0.000687
4 C 0.241784 -1.290832 -0.069802 0.000238 0.000007 -0.000172
5 C -2.368055 -1.450423 0.012857 -0.000008 0.000193 -0.000134
6 C -3.867746 0.705472 0.078457 -0.000007 -0.000096 0.000034
7 Cl -3.816438 -4.432845 0.033034 -0.000050 -0.000073 0.000107
8 C 4.226921 1.139890 -0.151640 0.000100 0.000087 0.000048
9 O 5.479230 -0.589676 -0.914316 0.000079 0.000101 -0.000106
10 O 5.373534 3.279584 0.678634 -0.000224 -0.000277 0.000191
11 H -3.864491 4.748831 0.074321 0.000013 -0.000095 -0.000091
12 H 0.751538 5.118443 -0.080135 -0.000038 -0.000083 0.000073
13 H 1.401156 -2.965839 -0.151092 -0.000082 0.000036 -0.000060
14 H -5.900089 0.535187 0.127176 0.000040 -0.000019 -0.000151
15 H 4.165462 4.419859 1.421894 0.000073 0.000046 -0.000252
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 59.81 |
----------------------------------------
| WALL | 0.03 | 59.93 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 9 -880.58155934 -9.8D-06 0.00028 0.00007 0.00354 0.01185 3502.3
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 1.38973 -0.00014
2 Stretch 1 6 1.38892 0.00001
3 Stretch 1 11 1.08064 -0.00009
4 Stretch 2 3 1.39573 -0.00019
5 Stretch 2 12 1.08206 -0.00009
6 Stretch 3 4 1.39560 -0.00011
7 Stretch 3 8 1.50069 0.00003
8 Stretch 4 5 1.38434 -0.00001
9 Stretch 4 13 1.07885 -0.00007
10 Stretch 5 6 1.39016 -0.00013
11 Stretch 5 7 1.75453 0.00009
12 Stretch 6 14 1.07955 -0.00004
13 Stretch 8 9 1.19989 0.00000
14 Stretch 8 10 1.35766 -0.00028
15 Stretch 10 15 0.96306 -0.00012
16 Bend 1 2 3 120.08571 0.00004
17 Bend 1 2 12 118.78663 -0.00002
18 Bend 1 6 5 119.05257 -0.00003
19 Bend 1 6 14 120.89203 0.00003
20 Bend 2 1 6 120.38949 -0.00003
21 Bend 2 1 11 120.03881 0.00004
22 Bend 2 3 4 119.75089 0.00007
23 Bend 2 3 8 123.19558 -0.00005
24 Bend 3 2 12 121.09421 -0.00002
25 Bend 3 4 5 119.35999 -0.00005
26 Bend 3 4 13 119.41030 0.00005
27 Bend 3 8 9 123.23910 0.00009
28 Bend 3 8 10 116.88177 -0.00005
29 Bend 4 3 8 117.03421 -0.00002
30 Bend 4 5 6 121.34876 -0.00002
31 Bend 4 5 7 119.39825 0.00002
32 Bend 5 4 13 121.22966 -0.00000
33 Bend 5 6 14 120.05358 -0.00000
34 Bend 6 1 11 119.56772 -0.00001
35 Bend 6 5 7 119.25298 -0.00001
36 Bend 8 10 15 110.97984 0.00003
37 Bend 9 8 10 119.87902 -0.00003
38 Torsion 1 2 3 4 0.89885 0.00010
39 Torsion 1 2 3 8 179.25137 0.00004
40 Torsion 1 6 5 4 -0.00866 0.00001
41 Torsion 1 6 5 7 -179.96139 -0.00003
42 Torsion 2 1 6 5 -0.46569 0.00004
43 Torsion 2 1 6 14 -179.97466 0.00007
44 Torsion 2 3 4 5 -1.35793 -0.00005
45 Torsion 2 3 4 13 178.56279 -0.00005
46 Torsion 2 3 8 9 -157.62354 0.00004
47 Torsion 2 3 8 10 22.50155 0.00001
48 Torsion 3 2 1 6 0.01974 -0.00010
49 Torsion 3 2 1 11 -179.25122 -0.00002
50 Torsion 3 4 5 6 0.92146 -0.00000
51 Torsion 3 4 5 7 -179.12588 0.00004
52 Torsion 3 8 10 15 6.89010 -0.00009
53 Torsion 4 3 2 12 -176.97178 0.00002
54 Torsion 4 3 8 9 20.77069 -0.00001
55 Torsion 4 3 8 10 -159.10422 -0.00004
56 Torsion 4 5 6 14 179.50452 -0.00002
57 Torsion 5 4 3 8 -179.81022 0.00000
58 Torsion 5 6 1 11 178.80869 -0.00003
59 Torsion 6 1 2 12 177.93922 -0.00002
60 Torsion 6 5 4 13 -178.99778 -0.00001
61 Torsion 7 5 4 13 0.95489 0.00003
62 Torsion 7 5 6 14 -0.44822 -0.00006
63 Torsion 8 3 2 12 1.38074 -0.00004
64 Torsion 8 3 4 13 0.11050 0.00001
65 Torsion 9 8 10 15 -172.98923 -0.00012
66 Torsion 11 1 2 12 -1.33173 0.00006
67 Torsion 11 1 6 14 -0.70028 -0.00001
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
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 : 15
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 348
number of shells: 144
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
Cl 1.00 88 18.0 590
O 0.60 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 754
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 : 8.87508E-07
Largest S eigenvalue : 7.62977E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
8.88D-07 1.77D-06 4.69D-06 7.63D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 3505.8
Time prior to 1st pass: 3505.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250070
Stack Space remaining (MW): 62.26 62256996
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -880.5815465178 -1.43D+03 9.43D-05 1.01D-04 3530.8
d= 0,ls=0.0,diis 2 -880.5815623695 -1.59D-05 1.91D-05 9.39D-06 3555.7
d= 0,ls=0.0,diis 3 -880.5815598203 2.55D-06 1.21D-05 3.66D-05 3580.5
d= 0,ls=0.0,diis 4 -880.5815634258 -3.61D-06 2.43D-06 1.93D-07 3606.2
d= 0,ls=0.0,diis 5 -880.5815634408 -1.50D-08 7.52D-07 5.22D-08 3630.6
Total DFT energy = -880.581563440768
One electron energy = -2296.655693757202
Coulomb energy = 951.681080650981
Exchange-Corr. energy = -85.326086100991
Nuclear repulsion energy = 549.719135766444
Numeric. integr. density = 80.000005817573
Total iterative time = 124.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.015708D+02
MO Center= -2.0D+00, -2.3D+00, 1.8D-02, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.653933 7 Cl s 175 0.411634 7 Cl s
Vector 2 Occ=2.000000D+00 E=-1.919201D+01
MO Center= 2.8D+00, 1.7D+00, 3.6D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.552680 10 O s 271 0.463342 10 O s
279 0.034580 10 O s 72 -0.025023 3 C s
Vector 3 Occ=2.000000D+00 E=-1.912899D+01
MO Center= 2.9D+00, -3.1D-01, -4.9D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.552661 9 O s 242 0.463366 9 O s
250 0.039318 9 O s
Vector 4 Occ=2.000000D+00 E=-1.032619D+01
MO Center= 2.2D+00, 6.0D-01, -8.2D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.565295 8 C s 213 0.453032 8 C s
221 0.065743 8 C s 72 -0.043671 3 C s
217 0.031723 8 C s
Vector 5 Occ=2.000000D+00 E=-1.026626D+01
MO Center= -1.3D+00, -7.7D-01, 7.7D-03, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565247 5 C s 118 0.452800 5 C s
126 0.050536 5 C s 130 -0.043179 5 C s
122 0.036227 5 C s 72 0.031053 3 C s
Vector 6 Occ=2.000000D+00 E=-1.022813D+01
MO Center= 7.4D-01, 5.7D-01, -2.9D-02, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564660 3 C s 60 0.452180 3 C s
72 -0.056857 3 C s 68 0.052228 3 C s
64 0.035960 3 C s 14 0.026523 1 C s
225 0.026113 8 C s
Vector 7 Occ=2.000000D+00 E=-1.022066D+01
MO Center= -5.9D-02, 1.7D+00, -3.4D-03, r^2= 4.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.562737 2 C s 31 0.450755 2 C s
1 0.047634 1 C s 39 0.043866 2 C s
35 0.040296 2 C s 2 0.038246 1 C s
130 -0.032266 5 C s
Vector 8 Occ=2.000000D+00 E=-1.021825D+01
MO Center= -2.0D+00, 4.6D-01, 4.1D-02, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.546324 6 C s 147 0.437708 6 C s
1 0.143591 1 C s 2 0.115129 1 C s
155 0.052841 6 C s 72 -0.035973 3 C s
151 0.035238 6 C s
Vector 9 Occ=2.000000D+00 E=-1.021705D+01
MO Center= -1.5D+00, 1.5D+00, 3.1D-02, r^2= 1.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.544523 1 C s 2 0.436253 1 C s
146 -0.144575 6 C s 147 -0.115756 6 C s
10 0.051752 1 C s 30 -0.045070 2 C s
14 -0.037146 1 C s 72 0.036781 3 C s
31 -0.036040 2 C s 6 0.034770 1 C s
Vector 10 Occ=2.000000D+00 E=-1.021531D+01
MO Center= 1.3D-01, -6.8D-01, -3.7D-02, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564998 4 C s 89 0.452581 4 C s
97 0.043642 4 C s 93 0.039045 4 C s
14 -0.033226 1 C s
Vector 11 Occ=2.000000D+00 E=-9.485110D+00
MO Center= -2.0D+00, -2.3D+00, 1.8D-02, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.612123 7 Cl s 177 0.500742 7 Cl s
176 -0.327278 7 Cl s 175 -0.121773 7 Cl s
Vector 12 Occ=2.000000D+00 E=-7.249585D+00
MO Center= -2.0D+00, -2.3D+00, 1.8D-02, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 1.109306 7 Cl py 181 0.539343 7 Cl px
185 0.299990 7 Cl py 184 0.145855 7 Cl px
188 0.047512 7 Cl py
Vector 13 Occ=2.000000D+00 E=-7.239938D+00
MO Center= -2.0D+00, -2.3D+00, 1.8D-02, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.233198 7 Cl pz 186 0.333357 7 Cl pz
189 0.052121 7 Cl pz 181 0.041561 7 Cl px
Vector 14 Occ=2.000000D+00 E=-7.239515D+00
MO Center= -2.0D+00, -2.3D+00, 1.8D-02, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 1.109000 7 Cl px 182 -0.539487 7 Cl py
184 0.299789 7 Cl px 185 -0.145836 7 Cl py
187 0.046782 7 Cl px 183 -0.042498 7 Cl pz
Vector 15 Occ=2.000000D+00 E=-1.122418D+00
MO Center= 2.6D+00, 1.1D+00, 1.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 0.416235 10 O s 279 0.259168 10 O s
246 0.250929 9 O s 217 0.219286 8 C s
250 0.139719 9 O s 271 -0.139783 10 O s
213 -0.096347 8 C s 221 0.092619 8 C s
270 -0.090684 10 O s 242 -0.085222 9 O s
Vector 16 Occ=2.000000D+00 E=-1.041893D+00
MO Center= 2.7D+00, 5.3D-01, -1.2D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 0.411776 9 O s 275 -0.317498 10 O s
250 0.285699 9 O s 279 -0.199382 10 O s
242 -0.141378 9 O s 219 -0.119362 8 C py
271 0.106298 10 O s 217 0.103491 8 C s
215 -0.100292 8 C py 241 -0.091809 9 O s
Vector 17 Occ=2.000000D+00 E=-9.202286D-01
MO Center= -1.1D+00, -4.4D-01, 5.9D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.321220 7 Cl s 122 0.267687 5 C s
93 0.195895 4 C s 151 0.191098 6 C s
178 -0.182377 7 Cl s 35 0.147406 2 C s
64 0.141411 3 C s 6 0.137632 1 C s
180 0.122493 7 Cl s 126 0.103249 5 C s
Vector 18 Occ=2.000000D+00 E=-8.670732D-01
MO Center= -1.0D+00, -5.5D-01, 6.4D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.479179 7 Cl s 178 -0.270217 7 Cl s
35 -0.206104 2 C s 64 -0.203661 3 C s
180 0.198003 7 Cl s 6 -0.166735 1 C s
177 -0.149732 7 Cl s 196 0.139215 7 Cl s
122 0.083624 5 C s 43 -0.081481 2 C s
Vector 19 Occ=2.000000D+00 E=-7.993825D-01
MO Center= -5.6D-01, 5.3D-01, 1.5D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.264013 6 C s 64 -0.257198 3 C s
6 0.253535 1 C s 93 -0.211012 4 C s
155 0.102683 6 C s 147 -0.098830 6 C s
60 0.095731 3 C s 2 -0.092685 1 C s
68 -0.089539 3 C s 217 -0.089629 8 C s
Vector 20 Occ=2.000000D+00 E=-7.682318D-01
MO Center= -7.6D-01, 6.1D-03, 1.7D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.342157 7 Cl s 35 0.271846 2 C s
122 -0.230629 5 C s 93 -0.210221 4 C s
178 -0.190398 7 Cl s 180 0.155561 7 Cl s
151 -0.123639 6 C s 6 0.114973 1 C s
196 0.109879 7 Cl s 177 -0.105445 7 Cl s
Vector 21 Occ=2.000000D+00 E=-6.794533D-01
MO Center= 3.1D-01, 5.9D-01, 3.8D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.249806 8 C s 151 0.226451 6 C s
93 -0.170010 4 C s 64 0.154732 3 C s
246 -0.126986 9 O s 35 -0.120225 2 C s
250 -0.120554 9 O s 123 -0.109324 5 C px
65 0.105859 3 C px 277 -0.102090 10 O py
Vector 22 Occ=2.000000D+00 E=-6.410248D-01
MO Center= -6.0D-01, 6.2D-01, 1.6D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.244463 1 C s 122 -0.197764 5 C s
35 -0.184185 2 C s 93 0.170910 4 C s
153 0.140854 6 C py 179 0.130328 7 Cl s
66 -0.122118 3 C py 300 0.106034 11 H s
149 0.099970 6 C py 10 0.097090 1 C s
Vector 23 Occ=2.000000D+00 E=-6.326601D-01
MO Center= 1.8D+00, 1.2D+00, 2.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.251959 10 O py 273 0.172043 10 O py
281 0.163065 10 O py 72 -0.162000 3 C s
340 0.151329 15 H s 217 -0.141926 8 C s
278 0.130018 10 O pz 122 -0.128100 5 C s
339 0.126949 15 H s 218 -0.115769 8 C px
Vector 24 Occ=2.000000D+00 E=-5.756670D-01
MO Center= 1.5D-02, 5.3D-01, 5.6D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.160361 3 C px 179 -0.152039 7 Cl s
37 0.146542 2 C py 122 0.136832 5 C s
217 0.132605 8 C s 95 -0.123568 4 C py
310 0.122109 12 H s 64 -0.113923 3 C s
61 0.110655 3 C px 180 -0.110307 7 Cl s
Vector 25 Occ=2.000000D+00 E=-5.270623D-01
MO Center= -5.0D-01, 4.7D-01, 1.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.178098 6 C px 330 -0.150275 14 H s
217 0.136140 8 C s 148 0.126901 6 C px
6 0.125103 1 C s 122 0.125030 5 C s
329 -0.123533 14 H s 93 -0.114648 4 C s
151 -0.109508 6 C s 35 -0.101255 2 C s
Vector 26 Occ=2.000000D+00 E=-5.114063D-01
MO Center= -3.3D-01, 4.5D-01, -7.5D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.170815 6 C py 66 0.167599 3 C py
123 0.161938 5 C px 36 0.150251 2 C px
7 -0.144469 1 C px 94 -0.142443 4 C px
62 0.118198 3 C py 149 0.118448 6 C py
119 0.114413 5 C px 32 0.105931 2 C px
Vector 27 Occ=2.000000D+00 E=-4.789118D-01
MO Center= -8.5D-01, 2.5D-01, 1.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.202935 7 Cl py 8 0.151375 1 C py
64 0.151663 3 C s 182 -0.141971 7 Cl py
151 -0.122185 6 C s 180 -0.116582 7 Cl s
300 0.116307 11 H s 124 -0.114003 5 C py
299 0.111174 11 H s 4 0.106358 1 C py
Vector 28 Occ=2.000000D+00 E=-4.722945D-01
MO Center= 2.2D+00, 5.7D-01, -7.0D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.225880 1 C s 220 -0.221337 8 C pz
248 0.156310 9 O py 278 -0.156903 10 O pz
216 -0.149868 8 C pz 250 -0.132739 9 O s
282 -0.130821 10 O pz 277 0.125601 10 O py
72 -0.122345 3 C s 246 -0.119808 9 O s
Vector 29 Occ=2.000000D+00 E=-4.621160D-01
MO Center= -6.6D-01, 6.7D-02, -3.3D-04, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.182107 7 Cl py 95 -0.144870 4 C py
320 0.139523 13 H s 124 -0.137250 5 C py
37 -0.128436 2 C py 182 -0.124368 7 Cl py
300 -0.122462 11 H s 8 -0.120547 1 C py
180 -0.113860 7 Cl s 190 0.111919 7 Cl px
Vector 30 Occ=2.000000D+00 E=-4.613426D-01
MO Center= 2.2D+00, 9.8D-02, -2.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 0.236329 9 O s 246 0.193105 9 O s
219 0.187997 8 C py 14 0.177984 1 C s
249 -0.174761 9 O pz 248 -0.172806 9 O py
278 -0.136514 10 O pz 247 0.135436 9 O px
215 0.130873 8 C py 253 -0.129121 9 O pz
Vector 31 Occ=2.000000D+00 E=-4.219896D-01
MO Center= -2.4D-01, 2.2D-01, 4.9D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.171143 7 Cl pz 125 0.165214 5 C pz
130 -0.144586 5 C s 154 0.126577 6 C pz
276 -0.126203 10 O px 225 -0.124739 8 C s
14 0.122065 1 C s 96 0.113817 4 C pz
183 -0.107076 7 Cl pz 129 0.105738 5 C pz
Vector 32 Occ=2.000000D+00 E=-4.209449D-01
MO Center= 9.9D-03, 7.5D-01, 1.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 -0.214753 10 O px 72 0.210384 3 C s
130 -0.175983 5 C s 280 -0.166729 10 O px
152 -0.149141 6 C px 272 -0.148918 10 O px
279 -0.144986 10 O s 36 -0.117331 2 C px
192 -0.114743 7 Cl pz 125 -0.112131 5 C pz
Vector 33 Occ=2.000000D+00 E=-3.972532D-01
MO Center= 7.2D-01, 4.5D-01, 4.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 0.200300 10 O px 130 0.168681 5 C s
218 -0.160065 8 C px 72 -0.158265 3 C s
280 0.158239 10 O px 279 0.150003 10 O s
225 0.146918 8 C s 248 -0.147585 9 O py
272 0.139897 10 O px 94 -0.137694 4 C px
Vector 34 Occ=2.000000D+00 E=-3.931525D-01
MO Center= -5.9D-01, 2.6D-01, -6.8D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.177994 3 C py 95 -0.166637 4 C py
191 -0.150941 7 Cl py 37 -0.147066 2 C py
153 -0.145108 6 C py 8 0.138251 1 C py
190 -0.130918 7 Cl px 62 0.125312 3 C py
124 0.124799 5 C py 300 0.119787 11 H s
Vector 35 Occ=2.000000D+00 E=-3.599628D-01
MO Center= -9.8D-01, -6.2D-01, 3.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.405174 7 Cl pz 183 -0.250930 7 Cl pz
195 0.246024 7 Cl pz 189 0.188096 7 Cl pz
72 0.172331 3 C s 38 -0.158885 2 C pz
67 -0.128105 3 C pz 9 -0.121305 1 C pz
42 -0.119123 2 C pz 34 -0.104222 2 C pz
Vector 36 Occ=2.000000D+00 E=-3.415611D-01
MO Center= 2.5D+00, 7.6D-01, -3.0D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.798068 3 C s 14 -0.491825 1 C s
130 -0.299950 5 C s 44 -0.298077 2 C px
278 0.278987 10 O pz 249 -0.261233 9 O pz
282 0.255008 10 O pz 253 -0.219336 9 O pz
274 0.190757 10 O pz 102 -0.180738 4 C px
Vector 37 Occ=2.000000D+00 E=-3.328933D-01
MO Center= -1.9D+00, -2.1D+00, 1.3D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.486488 7 Cl px 193 0.327755 7 Cl px
181 -0.304538 7 Cl px 191 -0.241591 7 Cl py
187 0.232047 7 Cl px 14 -0.226246 1 C s
194 -0.162600 7 Cl py 182 0.151477 7 Cl py
97 -0.123977 4 C s 155 0.116861 6 C s
Vector 38 Occ=2.000000D+00 E=-3.034769D-01
MO Center= 1.5D+00, 1.9D-01, -2.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.265613 9 O px 251 0.240770 9 O px
243 0.183814 9 O px 248 0.175601 9 O py
252 0.152901 9 O py 72 0.150102 3 C s
130 -0.148542 5 C s 244 0.122313 9 O py
9 -0.119027 1 C pz 154 -0.118983 6 C pz
Vector 39 Occ=2.000000D+00 E=-2.907102D-01
MO Center= 6.6D-01, 2.6D-01, -1.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.215650 9 O px 251 0.196456 9 O px
67 -0.173543 3 C pz 154 0.162889 6 C pz
96 -0.157314 4 C pz 9 0.151936 1 C pz
243 0.149296 9 O px 71 -0.134814 3 C pz
249 0.135097 9 O pz 158 0.133971 6 C pz
Vector 40 Occ=2.000000D+00 E=-2.776209D-01
MO Center= -1.0D+00, -3.7D-01, 9.8D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.324191 7 Cl pz 195 0.235185 7 Cl pz
125 -0.200777 5 C pz 38 0.198229 2 C pz
183 -0.197577 7 Cl pz 42 0.176134 2 C pz
129 -0.167213 5 C pz 189 0.151922 7 Cl pz
96 -0.145047 4 C pz 34 0.131096 2 C pz
Vector 41 Occ=0.000000D+00 E=-7.819691D-02
MO Center= 2.4D-01, 4.5D-01, -3.6D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.387702 3 C pz 162 0.289216 6 C pz
158 0.278933 6 C pz 71 0.252040 3 C pz
46 -0.227840 2 C pz 224 0.209053 8 C pz
154 0.202705 6 C pz 67 0.194021 3 C pz
104 -0.188906 4 C pz 42 -0.182066 2 C pz
Vector 42 Occ=0.000000D+00 E=-5.177833D-02
MO Center= -6.1D-01, 4.8D-01, 4.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -0.437917 2 C pz 17 0.424703 1 C pz
133 -0.384211 5 C pz 104 0.334961 4 C pz
13 0.316987 1 C pz 129 -0.315795 5 C pz
42 -0.296948 2 C pz 100 0.298005 4 C pz
341 -0.240145 15 H s 283 0.228090 10 O s
Vector 43 Occ=0.000000D+00 E=-2.694729D-02
MO Center= 9.3D-02, 2.7D+00, 4.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 -1.544158 11 H s 225 1.483623 8 C s
312 -1.362034 12 H s 43 1.216950 2 C s
132 1.195021 5 C py 73 -1.096271 3 C px
15 -1.080425 1 C px 72 -0.924555 3 C s
130 0.879202 5 C s 196 0.802496 7 Cl s
Vector 44 Occ=0.000000D+00 E=-6.438759D-03
MO Center= -1.5D+00, 1.2D+00, 3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.538550 5 C s 332 -2.070592 14 H s
196 -1.827343 7 Cl s 302 -1.788875 11 H s
160 -1.438095 6 C px 72 -1.427852 3 C s
45 -1.386190 2 C py 312 1.382455 12 H s
16 1.084367 1 C py 342 0.876170 15 H s
Vector 45 Occ=0.000000D+00 E= 6.194511D-05
MO Center= -2.3D+00, -1.6D+00, 3.9D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 5.847224 7 Cl s 132 4.800626 5 C py
72 -2.657286 3 C s 160 -2.192609 6 C px
131 2.148789 5 C px 225 2.084621 8 C s
332 -2.080195 14 H s 198 1.667715 7 Cl py
16 1.434292 1 C py 73 -1.253742 3 C px
Vector 46 Occ=0.000000D+00 E= 9.052888D-03
MO Center= -5.7D-01, 4.6D-01, 2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.540714 5 C s 14 -3.714433 1 C s
72 -3.207104 3 C s 322 -2.933596 13 H s
132 2.338830 5 C py 225 2.349140 8 C s
302 2.328196 11 H s 102 2.034549 4 C px
312 1.885322 12 H s 103 -1.817234 4 C py
Vector 47 Occ=0.000000D+00 E= 1.874597D-02
MO Center= 4.9D-01, 2.9D-01, -1.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.543670 1 C s 130 -2.357305 5 C s
322 1.176200 13 H s 103 1.077042 4 C py
74 -0.885713 3 C py 162 -0.853532 6 C pz
161 -0.810523 6 C py 132 -0.734256 5 C py
302 -0.644465 11 H s 17 0.623720 1 C pz
Vector 48 Occ=0.000000D+00 E= 2.406089D-02
MO Center= -4.6D-01, 7.3D-01, -3.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.521049 3 C s 14 -7.647204 1 C s
103 -3.968075 4 C py 332 3.874781 14 H s
322 -3.555509 13 H s 132 3.474837 5 C py
160 3.331574 6 C px 312 -2.979941 12 H s
15 -2.729174 1 C px 45 2.637860 2 C py
Vector 49 Occ=0.000000D+00 E= 3.215463D-02
MO Center= -9.7D-01, 1.4D+00, 3.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 5.054118 11 H s 312 -4.415721 12 H s
16 -3.461977 1 C py 332 -3.468759 14 H s
15 2.848881 1 C px 45 2.584385 2 C py
103 2.407159 4 C py 160 -2.412338 6 C px
322 2.317750 13 H s 132 -2.051238 5 C py
Vector 50 Occ=0.000000D+00 E= 4.178279D-02
MO Center= -3.2D-01, -1.8D-01, -5.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.986979 3 C s 130 -5.964127 5 C s
132 2.603653 5 C py 15 -2.578005 1 C px
102 -2.577666 4 C px 14 -2.274667 1 C s
196 2.239363 7 Cl s 161 -2.126672 6 C py
322 1.702039 13 H s 73 -1.484704 3 C px
Vector 51 Occ=0.000000D+00 E= 4.596402D-02
MO Center= 1.2D-01, 4.8D-01, 4.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.883828 7 Cl s 312 -4.003453 12 H s
132 3.637480 5 C py 130 -3.436815 5 C s
45 2.686007 2 C py 131 2.417067 5 C px
322 1.948518 13 H s 159 -1.763908 6 C s
302 1.721706 11 H s 44 1.567350 2 C px
Vector 52 Occ=0.000000D+00 E= 6.155079D-02
MO Center= -4.4D-01, -7.0D-02, -3.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.715765 3 C s 312 -3.538471 12 H s
196 -2.902085 7 Cl s 130 -2.842752 5 C s
16 -2.821427 1 C py 45 2.763469 2 C py
302 2.684542 11 H s 132 -2.545523 5 C py
342 2.165517 15 H s 14 -2.114007 1 C s
Vector 53 Occ=0.000000D+00 E= 7.191866D-02
MO Center= 5.5D-01, 8.9D-01, 2.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.026959 3 C s 225 -7.424808 8 C s
132 -5.677919 5 C py 196 -5.514136 7 Cl s
159 4.791164 6 C s 131 -3.684300 5 C px
130 -3.029883 5 C s 302 2.694908 11 H s
226 2.635904 8 C px 74 -2.059847 3 C py
Vector 54 Occ=0.000000D+00 E= 7.355117D-02
MO Center= 2.3D-01, 2.2D-01, 3.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.395476 3 C s 225 -7.315135 8 C s
159 6.399925 6 C s 196 -5.366594 7 Cl s
14 -4.779549 1 C s 132 -3.893908 5 C py
131 -3.463016 5 C px 43 -3.057822 2 C s
226 3.020298 8 C px 15 2.860247 1 C px
Vector 55 Occ=0.000000D+00 E= 7.853564D-02
MO Center= -2.8D-01, -1.9D-01, 4.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.187548 3 C s 225 -10.190273 8 C s
159 9.713798 6 C s 43 -7.764897 2 C s
73 6.193277 3 C px 130 -6.183069 5 C s
16 5.204894 1 C py 102 -4.388664 4 C px
132 4.129236 5 C py 15 3.820414 1 C px
Vector 56 Occ=0.000000D+00 E= 8.383590D-02
MO Center= 1.5D-01, 1.4D+00, 3.2D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 12.499502 8 C s 72 -10.152978 3 C s
43 9.728510 2 C s 14 9.643079 1 C s
159 -8.205727 6 C s 161 -7.289469 6 C py
15 -4.759217 1 C px 312 -4.467640 12 H s
16 -4.020372 1 C py 73 -3.939330 3 C px
Vector 57 Occ=0.000000D+00 E= 9.364726D-02
MO Center= 4.3D-01, 1.8D-01, -1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 15.017211 5 C s 72 -13.632616 3 C s
225 13.398803 8 C s 159 -8.918984 6 C s
14 -6.649372 1 C s 73 -5.606870 3 C px
312 5.301096 12 H s 44 -4.811149 2 C px
102 4.639045 4 C px 45 -4.357165 2 C py
Vector 58 Occ=0.000000D+00 E= 9.756068D-02
MO Center= 1.6D-02, 7.9D-01, -1.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 10.110002 8 C s 72 -8.228364 3 C s
159 -7.739101 6 C s 226 -5.037799 8 C px
16 -4.660002 1 C py 302 4.645190 11 H s
44 -4.353474 2 C px 131 3.912340 5 C px
161 -3.212320 6 C py 101 -3.060003 4 C s
Vector 59 Occ=0.000000D+00 E= 1.014894D-01
MO Center= -1.8D+00, 1.9D+00, 1.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 -8.120047 11 H s 16 7.421709 1 C py
132 6.032701 5 C py 130 5.988171 5 C s
14 -5.793190 1 C s 225 5.588670 8 C s
74 5.072560 3 C py 73 -4.956183 3 C px
15 -4.696513 1 C px 44 -4.039928 2 C px
Vector 60 Occ=0.000000D+00 E= 1.102457D-01
MO Center= -4.8D-01, 1.4D+00, -2.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.613211 3 C s 130 -19.860018 5 C s
225 -9.026868 8 C s 312 -8.509958 12 H s
196 7.903202 7 Cl s 45 7.443303 2 C py
160 6.817631 6 C px 132 5.788010 5 C py
332 5.416255 14 H s 159 5.270532 6 C s
Vector 61 Occ=0.000000D+00 E= 1.117392D-01
MO Center= -8.0D-01, -1.4D-01, -5.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.928190 3 C s 130 -12.094969 5 C s
225 -8.746219 8 C s 159 5.330424 6 C s
160 4.565543 6 C px 332 4.316982 14 H s
226 3.224227 8 C px 103 -2.881254 4 C py
73 2.752510 3 C px 43 -2.500796 2 C s
Vector 62 Occ=0.000000D+00 E= 1.183861D-01
MO Center= -6.9D-01, 2.4D-02, 1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.285794 1 C s 225 -4.140310 8 C s
196 -3.716674 7 Cl s 132 -3.507869 5 C py
159 3.175440 6 C s 162 2.897048 6 C pz
73 2.772732 3 C px 15 2.451200 1 C px
44 2.286472 2 C px 17 -2.223007 1 C pz
Vector 63 Occ=0.000000D+00 E= 1.212711D-01
MO Center= -2.4D+00, -2.5D-02, -3.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 33.379769 1 C s 72 -20.715680 3 C s
130 -15.415753 5 C s 131 11.315614 5 C px
160 -10.802827 6 C px 161 -9.739464 6 C py
332 -9.533293 14 H s 44 8.815620 2 C px
15 7.697965 1 C px 196 7.492738 7 Cl s
Vector 64 Occ=0.000000D+00 E= 1.224008D-01
MO Center= -2.1D-01, -5.2D-01, 1.6D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.375784 3 C s 196 7.722147 7 Cl s
14 -7.547281 1 C s 132 7.163842 5 C py
225 6.847922 8 C s 130 -5.868222 5 C s
44 -5.719028 2 C px 159 -5.048602 6 C s
103 -4.564167 4 C py 73 -3.945218 3 C px
Vector 65 Occ=0.000000D+00 E= 1.250702D-01
MO Center= -7.3D-01, -3.8D-01, -5.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.289362 5 C s 225 5.107719 8 C s
14 -4.692662 1 C s 160 -4.010107 6 C px
72 -3.924064 3 C s 159 -2.467427 6 C s
332 -2.337950 14 H s 75 -2.255818 3 C pz
44 -2.217657 2 C px 228 1.875470 8 C pz
Vector 66 Occ=0.000000D+00 E= 1.279506D-01
MO Center= -4.7D-01, -4.0D-01, 3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 5.430853 4 C py 14 -4.624774 1 C s
130 4.060172 5 C s 322 3.675183 13 H s
225 -3.236143 8 C s 75 3.003651 3 C pz
196 -2.920005 7 Cl s 161 2.903764 6 C py
132 -2.776514 5 C py 43 -2.679848 2 C s
Vector 67 Occ=0.000000D+00 E= 1.325360D-01
MO Center= 4.1D-01, -1.2D+00, -8.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.664263 1 C s 103 11.707949 4 C py
72 -11.502316 3 C s 322 11.014883 13 H s
130 -10.731289 5 C s 132 -7.945373 5 C py
225 -6.436497 8 C s 44 6.046655 2 C px
74 -6.033715 3 C py 73 5.937929 3 C px
Vector 68 Occ=0.000000D+00 E= 1.468127D-01
MO Center= 5.8D-01, 6.1D-01, -2.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.838480 5 C s 312 9.051059 12 H s
16 8.171088 1 C py 45 -7.683308 2 C py
43 -7.267808 2 C s 161 6.891622 6 C py
302 -5.858657 11 H s 14 -5.072242 1 C s
72 -4.866516 3 C s 227 4.879353 8 C py
Vector 69 Occ=0.000000D+00 E= 1.561644D-01
MO Center= -1.2D-01, 4.7D-01, 6.3D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.216412 5 C s 72 -21.492515 3 C s
15 10.347359 1 C px 103 7.885273 4 C py
161 7.292796 6 C py 196 -6.898268 7 Cl s
302 5.573963 11 H s 160 -5.477556 6 C px
73 4.809297 3 C px 102 4.816537 4 C px
Vector 70 Occ=0.000000D+00 E= 1.594266D-01
MO Center= -3.7D-01, 1.5D-01, 1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.782472 3 C s 225 -15.315484 8 C s
159 11.796830 6 C s 14 -9.515989 1 C s
161 8.977727 6 C py 15 8.434540 1 C px
43 -5.621167 2 C s 302 5.406362 11 H s
226 5.150441 8 C px 312 -4.522614 12 H s
Vector 71 Occ=0.000000D+00 E= 1.629575D-01
MO Center= -1.2D-01, 1.1D+00, 2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.556236 5 C s 16 14.368770 1 C py
14 -12.453019 1 C s 43 -10.186037 2 C s
45 -9.168644 2 C py 161 9.098294 6 C py
159 8.477194 6 C s 102 8.022281 4 C px
225 -7.118568 8 C s 302 -6.264768 11 H s
Vector 72 Occ=0.000000D+00 E= 1.715799D-01
MO Center= -7.1D-01, 1.4D-01, -1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -27.845713 5 C s 14 26.160215 1 C s
225 -17.015411 8 C s 161 -11.640692 6 C py
159 11.388501 6 C s 44 10.354937 2 C px
73 8.011895 3 C px 131 7.835878 5 C px
196 7.087398 7 Cl s 43 -6.034221 2 C s
Vector 73 Occ=0.000000D+00 E= 1.772556D-01
MO Center= -1.8D-01, 7.5D-01, -4.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 33.335229 5 C s 72 -18.025843 3 C s
161 11.352988 6 C py 14 -10.193764 1 C s
102 10.120088 4 C px 15 9.883621 1 C px
16 7.655524 1 C py 75 6.952841 3 C pz
159 6.118198 6 C s 46 -6.009671 2 C pz
Vector 74 Occ=0.000000D+00 E= 1.813852D-01
MO Center= -3.9D-01, -4.2D-02, 1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.326762 5 C s 72 -19.140771 3 C s
133 7.607907 5 C pz 161 7.505229 6 C py
102 6.940649 4 C px 14 -6.043513 1 C s
16 5.205665 1 C py 15 4.876824 1 C px
162 -4.750914 6 C pz 74 4.592714 3 C py
Vector 75 Occ=0.000000D+00 E= 1.930076D-01
MO Center= -2.9D-01, 1.2D+00, 2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 54.156492 3 C s 14 -38.559270 1 C s
130 -18.434266 5 C s 44 -15.773938 2 C px
102 -13.978672 4 C px 132 13.767294 5 C py
103 -12.091645 4 C py 45 9.822042 2 C py
196 9.500841 7 Cl s 15 -6.876518 1 C px
Vector 76 Occ=0.000000D+00 E= 1.981218D-01
MO Center= -4.3D-02, 4.6D-01, -3.2D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 60.195330 3 C s 14 -34.945694 1 C s
131 -19.330767 5 C px 196 -17.017079 7 Cl s
225 -16.943958 8 C s 130 -12.275993 5 C s
44 -11.553839 2 C px 159 9.461469 6 C s
160 8.947470 6 C px 132 -8.669646 5 C py
Vector 77 Occ=0.000000D+00 E= 2.005470D-01
MO Center= -3.8D-01, 2.9D-01, 4.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 45.443707 1 C s 130 -27.949133 5 C s
132 -24.385351 5 C py 196 -17.340671 7 Cl s
225 -15.738424 8 C s 73 15.158081 3 C px
74 -11.797534 3 C py 161 -10.880796 6 C py
159 9.691675 6 C s 16 -9.231517 1 C py
Vector 78 Occ=0.000000D+00 E= 2.076991D-01
MO Center= 1.2D+00, 7.5D-01, 7.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.526675 1 C s 43 14.902133 2 C s
159 -12.319065 6 C s 225 12.376212 8 C s
161 -12.052441 6 C py 130 -10.934453 5 C s
15 -9.671276 1 C px 16 -8.972692 1 C py
72 -8.293562 3 C s 45 6.350443 2 C py
Vector 79 Occ=0.000000D+00 E= 2.152096D-01
MO Center= -7.2D-01, 6.8D-01, -5.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.637788 3 C s 130 -31.883023 5 C s
159 -24.941685 6 C s 15 -24.809802 1 C px
43 24.772730 2 C s 73 -21.758299 3 C px
225 16.297753 8 C s 161 -14.166333 6 C py
45 13.562428 2 C py 16 -12.950576 1 C py
Vector 80 Occ=0.000000D+00 E= 2.362314D-01
MO Center= 6.0D-01, 1.2D+00, -1.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 53.603395 8 C s 72 -47.845264 3 C s
159 -45.570604 6 C s 43 24.430844 2 C s
73 -20.879749 3 C px 16 -16.306108 1 C py
44 -15.882711 2 C px 15 -13.718802 1 C px
130 12.905516 5 C s 226 -12.821678 8 C px
Vector 81 Occ=0.000000D+00 E= 2.436381D-01
MO Center= -7.7D-01, 2.8D-01, 6.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.614348 1 C s 72 -22.355976 3 C s
43 22.098785 2 C s 161 -20.973047 6 C py
196 -19.928259 7 Cl s 225 16.450555 8 C s
159 -13.922098 6 C s 132 -12.771760 5 C py
16 -10.783336 1 C py 15 -10.223988 1 C px
Vector 82 Occ=0.000000D+00 E= 2.469672D-01
MO Center= 4.0D-02, 2.5D-01, -8.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 44.068354 8 C s 130 40.230894 5 C s
159 -34.354620 6 C s 72 -33.065992 3 C s
73 -23.113343 3 C px 43 21.134725 2 C s
14 -18.688862 1 C s 196 -17.080106 7 Cl s
44 -15.784070 2 C px 15 -15.097141 1 C px
Vector 83 Occ=0.000000D+00 E= 2.539732D-01
MO Center= -2.2D-01, 3.2D-01, 1.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 22.901484 8 C s 159 -20.025154 6 C s
130 -15.997658 5 C s 161 -15.819471 6 C py
14 14.686181 1 C s 72 -14.050669 3 C s
43 13.032060 2 C s 15 -12.874910 1 C px
131 10.051677 5 C px 132 7.133281 5 C py
Vector 84 Occ=0.000000D+00 E= 2.611930D-01
MO Center= -1.3D-01, 8.0D-02, -1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 38.922929 5 C s 72 -24.429092 3 C s
15 13.168038 1 C px 161 11.683853 6 C py
14 -10.997894 1 C s 102 10.289384 4 C px
160 -8.961286 6 C px 159 8.040530 6 C s
16 7.017191 1 C py 43 -7.008595 2 C s
Vector 85 Occ=0.000000D+00 E= 2.638424D-01
MO Center= -1.2D-01, 7.6D-01, -2.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 47.905295 3 C s 14 -30.888114 1 C s
130 -17.896223 5 C s 103 -15.118972 4 C py
45 14.958725 2 C py 44 -14.263901 2 C px
15 -13.555889 1 C px 131 -12.015502 5 C px
16 -11.434741 1 C py 43 11.119581 2 C s
Vector 86 Occ=0.000000D+00 E= 2.720727D-01
MO Center= 1.8D+00, 8.6D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -24.165798 8 C s 14 23.457476 1 C s
159 22.686428 6 C s 44 18.073171 2 C px
73 17.896941 3 C px 43 -16.782301 2 C s
72 -16.281625 3 C s 15 15.587147 1 C px
196 10.635932 7 Cl s 131 7.109781 5 C px
Vector 87 Occ=0.000000D+00 E= 2.849690D-01
MO Center= 2.2D+00, 4.7D-02, -7.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.263224 6 C s 15 11.743335 1 C px
225 -11.468774 8 C s 44 9.114545 2 C px
43 -7.738359 2 C s 73 6.741610 3 C px
161 6.647860 6 C py 196 6.659308 7 Cl s
72 -6.395985 3 C s 130 6.127241 5 C s
Vector 88 Occ=0.000000D+00 E= 2.932121D-01
MO Center= 4.1D-01, 7.2D-01, 8.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -50.539357 3 C s 14 47.097719 1 C s
44 16.407543 2 C px 131 14.164293 5 C px
103 12.792373 4 C py 161 -10.203520 6 C py
160 -9.899402 6 C px 74 -9.286183 3 C py
102 9.116948 4 C px 15 8.290058 1 C px
Vector 89 Occ=0.000000D+00 E= 2.967942D-01
MO Center= 1.7D+00, 1.0D+00, 6.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.668402 1 C py 72 -12.422107 3 C s
45 -11.129478 2 C py 225 -10.971343 8 C s
130 10.021596 5 C s 14 9.709733 1 C s
44 8.766300 2 C px 159 8.255296 6 C s
43 -7.231560 2 C s 302 -7.098918 11 H s
Vector 90 Occ=0.000000D+00 E= 3.055220D-01
MO Center= 2.5D+00, 8.5D-01, -2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.412771 3 C s 130 -15.045148 5 C s
14 -14.038137 1 C s 45 10.023952 2 C py
44 -8.134635 2 C px 131 -7.621391 5 C px
160 7.156832 6 C px 74 -6.672449 3 C py
227 6.428368 8 C py 15 -6.151889 1 C px
Vector 91 Occ=0.000000D+00 E= 3.105393D-01
MO Center= 1.6D+00, 1.2D-01, -2.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 22.126227 5 C s 72 -18.020967 3 C s
73 -8.922543 3 C px 16 8.589368 1 C py
102 7.234518 4 C px 45 -6.182905 2 C py
196 -4.867088 7 Cl s 302 -4.776717 11 H s
44 4.540198 2 C px 103 4.510784 4 C py
Vector 92 Occ=0.000000D+00 E= 3.149568D-01
MO Center= 2.0D-02, 2.9D-01, 2.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 22.017479 8 C s 44 -17.300859 2 C px
159 -16.767668 6 C s 43 13.573810 2 C s
14 -13.295236 1 C s 73 -11.998678 3 C px
103 -12.055268 4 C py 196 -11.361386 7 Cl s
72 7.746441 3 C s 160 -7.767682 6 C px
Vector 93 Occ=0.000000D+00 E= 3.236004D-01
MO Center= 9.7D-02, 1.6D-01, -2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 23.423063 5 C s 225 -16.625166 8 C s
72 -15.300195 3 C s 43 -14.255238 2 C s
159 13.988892 6 C s 102 13.304361 4 C px
44 13.130158 2 C px 16 12.430757 1 C py
160 10.736919 6 C px 161 10.420574 6 C py
Vector 94 Occ=0.000000D+00 E= 3.361940D-01
MO Center= 1.4D+00, 1.2D+00, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.477232 3 C s 130 -17.174491 5 C s
73 11.917411 3 C px 159 11.926415 6 C s
225 -11.577601 8 C s 283 -11.047408 10 O s
102 -9.052481 4 C px 16 8.973605 1 C py
132 8.811898 5 C py 160 8.690872 6 C px
Vector 95 Occ=0.000000D+00 E= 3.451432D-01
MO Center= 6.4D-01, -1.0D-01, -3.2D-05, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 28.625774 1 C s 130 -24.906313 5 C s
225 -19.379132 8 C s 73 15.459050 3 C px
159 14.672718 6 C s 102 -13.156937 4 C px
15 11.949640 1 C px 44 11.139527 2 C px
131 10.881252 5 C px 74 -10.139239 3 C py
Vector 96 Occ=0.000000D+00 E= 3.633388D-01
MO Center= 9.9D-01, 2.1D-02, -1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.046397 6 C s 43 -7.258264 2 C s
15 6.659303 1 C px 73 6.414830 3 C px
225 -6.429355 8 C s 161 5.845472 6 C py
283 -5.798607 10 O s 254 5.613465 9 O s
102 -5.559124 4 C px 39 -5.376791 2 C s
Vector 97 Occ=0.000000D+00 E= 3.832939D-01
MO Center= 3.0D-01, -2.4D-01, -4.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.194757 3 C s 130 -18.468579 5 C s
15 -11.657684 1 C px 14 -9.864687 1 C s
44 -8.073402 2 C px 102 -8.079663 4 C px
103 -7.383158 4 C py 43 6.875011 2 C s
159 -5.530181 6 C s 73 -5.439296 3 C px
Vector 98 Occ=0.000000D+00 E= 3.999709D-01
MO Center= -2.8D-01, 7.3D-01, 1.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.457893 1 C s 73 11.405190 3 C px
159 7.108350 6 C s 72 -6.692619 3 C s
132 -6.542604 5 C py 225 -6.566254 8 C s
283 -6.542266 10 O s 39 5.846859 2 C s
15 5.686613 1 C px 44 4.434233 2 C px
Vector 99 Occ=0.000000D+00 E= 4.077879D-01
MO Center= -6.6D-01, -5.2D-01, 6.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.279721 3 C s 130 -15.114633 5 C s
225 -13.687313 8 C s 159 9.538240 6 C s
102 -7.537568 4 C px 73 5.602891 3 C px
39 -4.480314 2 C s 43 -4.110368 2 C s
227 -3.767951 8 C py 103 -3.655548 4 C py
Vector 100 Occ=0.000000D+00 E= 4.143973D-01
MO Center= 4.6D-02, -1.4D-01, -8.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.318454 3 C s 130 -18.214106 5 C s
102 -6.619464 4 C px 225 -4.841185 8 C s
16 -4.553563 1 C py 45 4.399873 2 C py
126 4.002191 5 C s 97 3.610729 4 C s
10 -3.338906 1 C s 68 3.326522 3 C s
Vector 101 Occ=0.000000D+00 E= 4.161045D-01
MO Center= -9.1D-01, -1.1D+00, -2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 4.957534 9 O s 74 4.845766 3 C py
130 4.804116 5 C s 16 4.701828 1 C py
126 -4.653512 5 C s 102 -4.338918 4 C px
221 -3.587801 8 C s 14 -3.040203 1 C s
39 2.901475 2 C s 132 2.853306 5 C py
Vector 102 Occ=0.000000D+00 E= 4.273100D-01
MO Center= -7.5D-01, -5.8D-02, -9.9D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -16.701700 3 C s 14 16.125655 1 C s
225 13.438665 8 C s 43 10.069202 2 C s
159 -9.736933 6 C s 161 -8.011359 6 C py
16 -6.426624 1 C py 160 -6.054482 6 C px
97 5.209352 4 C s 332 -4.554700 14 H s
Vector 103 Occ=0.000000D+00 E= 4.377680D-01
MO Center= -5.3D-01, -6.7D-01, -9.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.911814 3 C s 159 6.295434 6 C s
102 -6.001331 4 C px 103 -5.169933 4 C py
73 4.921015 3 C px 225 -4.526590 8 C s
196 -4.486495 7 Cl s 227 -3.580941 8 C py
70 3.453400 3 C py 130 -3.191117 5 C s
Vector 104 Occ=0.000000D+00 E= 4.416699D-01
MO Center= -1.4D+00, -1.3D+00, -2.3D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.744988 3 C s 130 -4.612724 5 C s
44 -3.101900 2 C px 14 -3.084829 1 C s
126 3.013835 5 C s 254 -2.852999 9 O s
10 2.507726 1 C s 103 -2.233009 4 C py
45 2.118065 2 C py 131 -1.987537 5 C px
Vector 105 Occ=0.000000D+00 E= 4.441915D-01
MO Center= -1.4D+00, -1.3D+00, 1.1D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.065705 3 C s 225 -10.072515 8 C s
159 9.547533 6 C s 43 -7.669592 2 C s
73 7.291402 3 C px 14 -4.511194 1 C s
161 4.428755 6 C py 15 3.910866 1 C px
103 -3.841619 4 C py 102 -3.577876 4 C px
Vector 106 Occ=0.000000D+00 E= 4.549719D-01
MO Center= -7.2D-01, 8.6D-01, 6.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.773706 3 C s 73 -13.657424 3 C px
43 11.674030 2 C s 159 -11.087364 6 C s
14 -10.144532 1 C s 15 -7.393639 1 C px
225 7.309207 8 C s 45 7.102055 2 C py
130 -6.072538 5 C s 39 -6.021913 2 C s
Vector 107 Occ=0.000000D+00 E= 4.635380D-01
MO Center= -6.4D-01, -8.0D-01, 1.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.044315 5 C s 72 -15.428028 3 C s
97 11.137748 4 C s 196 -9.942995 7 Cl s
14 -8.901836 1 C s 132 -8.535881 5 C py
161 8.361392 6 C py 131 -7.246242 5 C px
102 7.164965 4 C px 103 7.200000 4 C py
Vector 108 Occ=0.000000D+00 E= 4.721551D-01
MO Center= -8.8D-01, 1.6D-01, -3.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.212146 3 C s 130 -17.435753 5 C s
225 -9.268577 8 C s 102 -7.643892 4 C px
14 -7.569298 1 C s 159 7.541447 6 C s
155 -6.464728 6 C s 103 -5.749257 4 C py
196 5.531637 7 Cl s 10 5.319264 1 C s
Vector 109 Occ=0.000000D+00 E= 4.833722D-01
MO Center= -1.2D+00, -1.2D-01, 1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 17.421878 5 C s 72 -9.201835 3 C s
132 9.148454 5 C py 14 -8.067485 1 C s
196 8.078675 7 Cl s 15 7.297231 1 C px
159 7.060994 6 C s 161 7.003001 6 C py
10 6.842268 1 C s 43 -6.387042 2 C s
Vector 110 Occ=0.000000D+00 E= 4.881338D-01
MO Center= -4.4D-01, -1.3D-01, 1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.299517 1 C s 130 -6.026954 5 C s
102 -5.276390 4 C px 10 -4.619544 1 C s
73 4.441774 3 C px 97 4.003490 4 C s
321 3.805781 13 H s 99 3.392744 4 C py
40 -3.370578 2 C px 45 -3.317937 2 C py
Vector 111 Occ=0.000000D+00 E= 4.970834D-01
MO Center= 1.7D-01, 6.5D-01, 3.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.439626 3 C s 225 -18.293353 8 C s
159 15.314965 6 C s 221 -14.813501 8 C s
43 -11.470001 2 C s 130 -11.024748 5 C s
73 8.003639 3 C px 16 7.341610 1 C py
39 6.179498 2 C s 102 -5.941251 4 C px
Vector 112 Occ=0.000000D+00 E= 5.033342D-01
MO Center= -6.8D-01, 1.1D+00, 1.0D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.572456 3 C s 130 -17.243862 5 C s
225 -16.192741 8 C s 159 9.959699 6 C s
221 -7.950964 8 C s 131 -5.943379 5 C px
283 5.379862 10 O s 102 -5.009963 4 C px
132 -4.258434 5 C py 14 -4.002135 1 C s
Vector 113 Occ=0.000000D+00 E= 5.184774D-01
MO Center= -1.9D-01, 4.2D-01, 3.2D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.314157 3 C s 130 -16.055454 5 C s
225 -15.817742 8 C s 159 9.508279 6 C s
131 -6.012770 5 C px 68 -5.149390 3 C s
196 -4.807924 7 Cl s 126 4.644499 5 C s
102 -4.601203 4 C px 226 4.505744 8 C px
Vector 114 Occ=0.000000D+00 E= 5.267532D-01
MO Center= -9.6D-01, -8.4D-01, 5.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.431935 3 C s 130 -22.306110 5 C s
196 -20.096552 7 Cl s 132 -16.958484 5 C py
126 12.097443 5 C s 131 -9.948265 5 C px
225 -9.808635 8 C s 16 -6.941611 1 C py
43 6.958645 2 C s 102 -6.186325 4 C px
Vector 115 Occ=0.000000D+00 E= 5.375668D-01
MO Center= 1.9D-01, 9.6D-01, 7.8D-03, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 8.728887 8 C s 196 -7.672283 7 Cl s
159 -7.509612 6 C s 44 -5.723112 2 C px
132 -5.718754 5 C py 43 5.549613 2 C s
72 -5.510660 3 C s 341 5.156619 15 H s
283 -4.152108 10 O s 221 3.757388 8 C s
Vector 116 Occ=0.000000D+00 E= 5.504997D-01
MO Center= 4.1D-02, 3.9D-01, -2.7D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -11.246874 8 C s 72 10.265274 3 C s
159 8.429639 6 C s 132 -5.358261 5 C py
155 5.048792 6 C s 196 -4.477465 7 Cl s
43 -4.346814 2 C s 73 4.282194 3 C px
221 -4.030392 8 C s 97 -3.954510 4 C s
Vector 117 Occ=0.000000D+00 E= 5.622501D-01
MO Center= 3.8D-01, 1.8D-01, -5.3D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.137492 3 C s 14 -12.149220 1 C s
68 -10.661082 3 C s 225 -10.336983 8 C s
130 -8.852826 5 C s 159 7.355220 6 C s
39 6.046742 2 C s 43 -5.511688 2 C s
102 -4.502609 4 C px 131 -4.461139 5 C px
Vector 118 Occ=0.000000D+00 E= 5.749312D-01
MO Center= -8.8D-02, 3.1D-01, 1.8D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.347856 3 C s 130 -15.365099 5 C s
10 10.376467 1 C s 15 -9.473835 1 C px
102 -8.456905 4 C px 14 -8.222474 1 C s
45 8.263373 2 C py 159 -7.460579 6 C s
155 -7.343764 6 C s 44 -7.154588 2 C px
Vector 119 Occ=0.000000D+00 E= 5.795916D-01
MO Center= -5.2D-01, 5.7D-01, 1.0D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 6.056835 8 C s 130 5.302621 5 C s
14 -4.901383 1 C s 16 3.675246 1 C py
10 3.410047 1 C s 68 -3.092025 3 C s
102 2.496334 4 C px 161 2.305837 6 C py
43 -2.060299 2 C s 132 2.039376 5 C py
Vector 120 Occ=0.000000D+00 E= 5.875840D-01
MO Center= -1.4D-01, 8.8D-01, 1.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.119665 5 C s 39 -13.743021 2 C s
196 -10.810359 7 Cl s 10 10.242903 1 C s
68 8.531912 3 C s 72 -6.023281 3 C s
132 -5.752295 5 C py 14 -5.703571 1 C s
221 -5.412380 8 C s 161 4.831669 6 C py
Vector 121 Occ=0.000000D+00 E= 5.962118D-01
MO Center= -4.2D-01, 1.3D+00, -2.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 9.836097 1 C py 221 8.327818 8 C s
44 8.188097 2 C px 14 7.565287 1 C s
10 7.323661 1 C s 196 6.758293 7 Cl s
132 6.416515 5 C py 72 -6.356911 3 C s
301 -5.982184 11 H s 302 -4.979744 11 H s
Vector 122 Occ=0.000000D+00 E= 6.026382D-01
MO Center= -1.9D-01, 1.1D+00, -2.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.780903 3 C s 14 -22.653996 1 C s
225 -10.379986 8 C s 161 10.015640 6 C py
159 9.263397 6 C s 10 8.933678 1 C s
131 -7.581807 5 C px 43 -6.895287 2 C s
155 -6.337252 6 C s 39 -5.250277 2 C s
Vector 123 Occ=0.000000D+00 E= 6.109888D-01
MO Center= -8.5D-01, 8.3D-01, 3.7D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.451484 5 C s 14 -10.294695 1 C s
16 8.641154 1 C py 43 -6.975895 2 C s
155 -6.874888 6 C s 45 -6.393184 2 C py
132 6.106367 5 C py 72 -5.918228 3 C s
39 5.769642 2 C s 15 5.496148 1 C px
Vector 124 Occ=0.000000D+00 E= 6.186693D-01
MO Center= -2.4D-02, 3.7D-01, 1.0D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.736152 3 C s 225 -7.790351 8 C s
159 7.734835 6 C s 155 -7.296487 6 C s
39 6.306718 2 C s 73 5.550520 3 C px
102 -5.508708 4 C px 126 5.021336 5 C s
16 4.909457 1 C py 130 -4.776951 5 C s
Vector 125 Occ=0.000000D+00 E= 6.290032D-01
MO Center= 6.1D-01, 1.0D+00, -3.6D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 10.512797 1 C px 225 -9.191319 8 C s
159 8.966357 6 C s 43 -7.596873 2 C s
73 7.193089 3 C px 45 -5.892723 2 C py
221 -5.751526 8 C s 126 5.520155 5 C s
72 -5.414993 3 C s 14 4.939371 1 C s
Vector 126 Occ=0.000000D+00 E= 6.342758D-01
MO Center= -6.8D-01, -3.2D-01, 5.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 17.965264 7 Cl s 130 16.654047 5 C s
132 14.196859 5 C py 72 -12.203807 3 C s
14 -12.020649 1 C s 43 -9.769049 2 C s
161 8.739833 6 C py 221 8.629708 8 C s
16 7.301567 1 C py 180 -7.207868 7 Cl s
Vector 127 Occ=0.000000D+00 E= 6.408907D-01
MO Center= -1.0D+00, -4.7D-01, 1.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 21.060944 8 C s 130 20.499233 5 C s
159 -15.843230 6 C s 14 -14.533285 1 C s
73 -13.154643 3 C px 126 -13.160719 5 C s
196 -12.514447 7 Cl s 43 10.570875 2 C s
72 -10.413271 3 C s 155 10.129672 6 C s
Vector 128 Occ=0.000000D+00 E= 6.460543D-01
MO Center= -8.0D-01, 4.3D-01, 2.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.203044 3 C s 196 -5.841851 7 Cl s
130 -5.475819 5 C s 14 -5.264958 1 C s
225 -5.207358 8 C s 102 -4.419621 4 C px
68 -4.284507 3 C s 221 4.232024 8 C s
159 4.158438 6 C s 131 -3.489486 5 C px
Vector 129 Occ=0.000000D+00 E= 6.509795D-01
MO Center= -1.0D+00, 5.0D-01, -3.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 40.715820 3 C s 14 -21.255876 1 C s
130 -14.445229 5 C s 160 14.024089 6 C px
225 -11.169536 8 C s 45 9.790560 2 C py
131 -9.590328 5 C px 155 -9.246445 6 C s
103 -7.610229 4 C py 68 -7.071014 3 C s
Vector 130 Occ=0.000000D+00 E= 6.620521D-01
MO Center= -5.4D-01, 7.3D-01, -6.4D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 20.671201 8 C s 159 -17.926760 6 C s
73 -13.364451 3 C px 72 -12.739866 3 C s
43 10.493347 2 C s 15 -9.488875 1 C px
130 7.240515 5 C s 44 -6.878849 2 C px
155 6.331854 6 C s 161 -5.810912 6 C py
Vector 131 Occ=0.000000D+00 E= 6.668194D-01
MO Center= -1.7D-01, -5.0D-01, -7.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 34.922353 1 C s 72 -22.595865 3 C s
103 15.394300 4 C py 130 -14.147266 5 C s
132 -12.265748 5 C py 74 -10.961281 3 C py
16 -10.859146 1 C py 131 9.810129 5 C px
160 -9.386325 6 C px 161 -8.657627 6 C py
Vector 132 Occ=0.000000D+00 E= 6.840415D-01
MO Center= 2.3D-01, 3.9D-01, 6.7D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.517052 4 C s 72 7.360193 3 C s
221 6.695522 8 C s 10 -6.576864 1 C s
225 -6.426754 8 C s 130 -6.105725 5 C s
155 -6.066397 6 C s 159 5.542795 6 C s
73 5.415215 3 C px 68 4.786763 3 C s
Vector 133 Occ=0.000000D+00 E= 6.845430D-01
MO Center= -1.9D-01, 3.5D-01, -5.6D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.842123 5 C s 196 -11.179368 7 Cl s
221 9.821053 8 C s 45 -8.233459 2 C py
225 7.585832 8 C s 102 6.026392 4 C px
159 -5.978465 6 C s 312 5.853395 12 H s
43 5.599812 2 C s 68 -5.535648 3 C s
Vector 134 Occ=0.000000D+00 E= 7.028287D-01
MO Center= 1.6D-01, 2.3D-01, -7.4D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.758710 1 C s 225 -7.856645 8 C s
44 7.334601 2 C px 221 -6.672402 8 C s
72 -6.149105 3 C s 159 5.988063 6 C s
254 5.986234 9 O s 68 5.455842 3 C s
126 -4.998778 5 C s 39 -4.142289 2 C s
Vector 135 Occ=0.000000D+00 E= 7.240758D-01
MO Center= 3.5D-02, 3.2D-01, -4.1D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.539396 3 C s 14 -10.940248 1 C s
97 10.063585 4 C s 225 9.502164 8 C s
44 -8.205552 2 C px 15 -7.435035 1 C px
159 -7.051790 6 C s 196 -6.704173 7 Cl s
68 -6.489446 3 C s 155 5.994395 6 C s
Vector 136 Occ=0.000000D+00 E= 7.259315D-01
MO Center= 6.3D-01, 5.6D-01, -9.7D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.525305 3 C s 39 9.106213 2 C s
130 -8.346986 5 C s 69 7.470281 3 C px
222 7.251092 8 C px 221 -5.394130 8 C s
68 4.851491 3 C s 41 -3.428250 2 C py
196 2.913450 7 Cl s 160 2.856116 6 C px
Vector 137 Occ=0.000000D+00 E= 7.349955D-01
MO Center= -2.3D-01, 2.7D-01, -1.3D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.816124 1 C s 126 7.821040 5 C s
97 -7.287490 4 C s 130 -6.623589 5 C s
16 -5.564061 1 C py 72 -5.494390 3 C s
68 5.236201 3 C s 74 -5.106247 3 C py
155 -4.864377 6 C s 223 -3.939032 8 C py
Vector 138 Occ=0.000000D+00 E= 7.440540D-01
MO Center= -5.8D-01, 6.3D-01, 5.3D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.484695 5 C s 97 -11.116666 4 C s
225 9.452270 8 C s 16 -9.096592 1 C py
43 8.146912 2 C s 159 -8.038582 6 C s
155 -7.725421 6 C s 39 -7.343219 2 C s
68 7.159530 3 C s 10 6.616041 1 C s
Vector 139 Occ=0.000000D+00 E= 7.681907D-01
MO Center= -5.7D-01, 1.0D-01, -4.9D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.877966 5 C s 10 6.806084 1 C s
68 6.321969 3 C s 155 -5.744275 6 C s
97 -4.918695 4 C s 39 -4.331776 2 C s
221 -3.864804 8 C s 72 3.225169 3 C s
14 -3.049935 1 C s 160 -2.991304 6 C px
Vector 140 Occ=0.000000D+00 E= 7.798498D-01
MO Center= 1.6D-01, 5.7D-01, 1.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.256491 1 C s 130 -11.344948 5 C s
70 -9.822307 3 C py 39 9.062625 2 C s
157 6.762015 6 C py 97 -5.762205 4 C s
99 -5.771647 4 C py 127 -5.778830 5 C px
72 -5.613028 3 C s 161 -5.633245 6 C py
Vector 141 Occ=0.000000D+00 E= 8.003967D-01
MO Center= -1.4D-01, 3.6D-01, -8.5D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.380376 3 C s 159 -7.936774 6 C s
225 7.924936 8 C s 43 6.969669 2 C s
221 -6.399277 8 C s 39 -6.213952 2 C s
44 -6.079052 2 C px 15 -6.034619 1 C px
130 -5.923115 5 C s 73 -5.740396 3 C px
Vector 142 Occ=0.000000D+00 E= 8.278101D-01
MO Center= 6.3D-01, 1.0D+00, 2.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.195283 3 C s 39 6.753464 2 C s
10 -6.202846 1 C s 97 -5.724869 4 C s
223 4.860694 8 C py 40 -4.447064 2 C px
283 -3.882669 10 O s 11 -3.588301 1 C px
250 3.452960 9 O s 221 -3.300651 8 C s
Vector 143 Occ=0.000000D+00 E= 8.403405D-01
MO Center= 4.4D-01, 6.5D-01, 8.0D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 7.891346 3 C py 68 7.347742 3 C s
39 -6.920705 2 C s 98 5.787280 4 C px
127 4.756265 5 C px 40 -4.529288 2 C px
128 -3.427171 5 C py 157 -3.386308 6 C py
41 2.819689 2 C py 126 2.699502 5 C s
Vector 144 Occ=0.000000D+00 E= 8.563034D-01
MO Center= 4.1D-02, 4.5D-01, 1.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.330212 3 C s 72 9.967107 3 C s
221 -6.375359 8 C s 283 5.143150 10 O s
97 -4.960827 4 C s 130 -4.979407 5 C s
196 -4.678620 7 Cl s 70 -4.180462 3 C py
156 3.917785 6 C px 132 -3.884278 5 C py
Vector 145 Occ=0.000000D+00 E= 8.766453D-01
MO Center= 5.3D-01, 5.4D-01, 1.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 8.409844 3 C py 223 -6.445277 8 C py
40 -5.777404 2 C px 39 -5.629327 2 C s
68 5.444073 3 C s 69 -5.094198 3 C px
127 4.787271 5 C px 130 4.532985 5 C s
283 4.492103 10 O s 155 4.419200 6 C s
Vector 146 Occ=0.000000D+00 E= 8.856792D-01
MO Center= -4.0D-02, 3.6D-01, -1.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.217635 3 C s 97 -8.904486 4 C s
225 -8.619197 8 C s 159 7.991242 6 C s
70 -6.683602 3 C py 99 -5.146341 4 C py
72 4.713016 3 C s 44 4.279136 2 C px
223 4.096009 8 C py 73 3.712069 3 C px
Vector 147 Occ=0.000000D+00 E= 9.044740D-01
MO Center= -5.5D-01, -3.0D-01, 8.2D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 -8.676266 5 C px 97 8.461880 4 C s
155 -7.287301 6 C s 159 4.755238 6 C s
180 -4.484830 7 Cl s 225 -4.503943 8 C s
15 3.253133 1 C px 43 -3.208958 2 C s
73 3.020191 3 C px 40 -2.990229 2 C px
Vector 148 Occ=0.000000D+00 E= 9.164003D-01
MO Center= -9.7D-01, -5.0D-01, 8.1D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 8.202569 7 Cl s 225 -6.799294 8 C s
39 -6.311696 2 C s 159 5.744660 6 C s
155 -5.322897 6 C s 72 4.277306 3 C s
41 3.923305 2 C py 126 3.848824 5 C s
70 3.643499 3 C py 14 3.478398 1 C s
Vector 149 Occ=0.000000D+00 E= 9.500046D-01
MO Center= 2.7D-01, 2.4D-01, 9.7D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.672125 4 C s 70 7.109414 3 C py
221 5.025868 8 C s 39 -4.835747 2 C s
128 4.092588 5 C py 180 4.082208 7 Cl s
127 -3.833055 5 C px 69 -2.988349 3 C px
223 -2.607251 8 C py 254 -2.574561 9 O s
Vector 150 Occ=0.000000D+00 E= 9.581153D-01
MO Center= 3.6D-01, 2.9D-01, -7.5D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.235689 4 C s 70 8.784803 3 C py
72 7.448726 3 C s 221 -6.225713 8 C s
283 5.949389 10 O s 130 -5.312079 5 C s
126 -5.040642 5 C s 10 -4.638871 1 C s
223 -4.405713 8 C py 68 -4.336108 3 C s
Vector 151 Occ=0.000000D+00 E= 9.827820D-01
MO Center= -7.4D-01, 5.6D-01, -1.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.867017 4 C s 39 -8.252738 2 C s
10 5.965771 1 C s 70 5.358802 3 C py
130 -5.364250 5 C s 155 -5.181047 6 C s
127 -4.754148 5 C px 99 4.605985 4 C py
12 -4.280902 1 C py 41 3.445442 2 C py
Vector 152 Occ=0.000000D+00 E= 9.878209D-01
MO Center= 5.4D-01, 6.1D-01, 1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.619545 2 C s 180 5.843231 7 Cl s
128 5.764727 5 C py 130 5.274809 5 C s
97 -4.533314 4 C s 222 -4.226276 8 C px
250 4.034959 9 O s 99 -3.797966 4 C py
225 3.501542 8 C s 72 -3.154814 3 C s
Vector 153 Occ=0.000000D+00 E= 1.005433D+00
MO Center= -2.3D-02, 5.8D-01, 2.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.011932 1 C s 39 -8.799938 2 C s
155 -8.336036 6 C s 97 5.334388 4 C s
68 5.035843 3 C s 14 4.898745 1 C s
12 -4.659778 1 C py 127 -4.607818 5 C px
130 -4.552651 5 C s 41 4.040772 2 C py
Vector 154 Occ=0.000000D+00 E= 1.015716D+00
MO Center= 1.1D+00, 9.1D-01, 1.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -3.891073 6 C s 69 3.772920 3 C px
128 3.458026 5 C py 283 -3.470913 10 O s
10 3.405403 1 C s 156 -3.013149 6 C px
159 2.931272 6 C s 126 2.516405 5 C s
180 2.441358 7 Cl s 73 2.251763 3 C px
Vector 155 Occ=0.000000D+00 E= 1.029324D+00
MO Center= -2.2D-01, 6.5D-01, -6.9D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.061081 1 C s 14 4.770267 1 C s
127 -3.865459 5 C px 97 3.721973 4 C s
132 -3.588777 5 C py 196 -3.493517 7 Cl s
155 -3.144142 6 C s 68 2.991677 3 C s
12 -2.867126 1 C py 98 -2.858021 4 C px
Vector 156 Occ=0.000000D+00 E= 1.046771D+00
MO Center= -3.8D-02, 5.8D-01, 1.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.636968 6 C s 221 6.765279 8 C s
69 -6.600539 3 C px 130 5.053955 5 C s
97 -4.558690 4 C s 156 4.348717 6 C px
10 -3.769902 1 C s 128 -3.508660 5 C py
102 3.483635 4 C px 11 -2.742715 1 C px
Vector 157 Occ=0.000000D+00 E= 1.052679D+00
MO Center= -5.4D-02, 3.5D-01, -9.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 9.353191 8 C s 69 -8.139928 3 C px
155 5.191696 6 C s 97 -4.674848 4 C s
98 3.507200 4 C px 225 3.296931 8 C s
128 -3.084700 5 C py 159 -2.938290 6 C s
222 -2.914483 8 C px 14 -2.768413 1 C s
Vector 158 Occ=0.000000D+00 E= 1.073507D+00
MO Center= 1.2D+00, 8.3D-01, 8.7D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 8.301822 10 O s 250 4.933193 9 O s
73 4.642468 3 C px 283 -4.487771 10 O s
221 -4.036388 8 C s 14 3.962833 1 C s
68 3.539859 3 C s 155 2.858873 6 C s
126 -2.717396 5 C s 280 -2.725758 10 O px
Vector 159 Occ=0.000000D+00 E= 1.076349D+00
MO Center= 1.4D+00, 7.3D-01, 7.1D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.939191 2 C s 72 12.287116 3 C s
10 -10.875275 1 C s 155 8.754651 6 C s
14 -7.975579 1 C s 68 -7.012120 3 C s
44 -5.914156 2 C px 41 -5.191692 2 C py
130 -4.673158 5 C s 126 -4.615987 5 C s
Vector 160 Occ=0.000000D+00 E= 1.083067D+00
MO Center= -3.9D-02, 1.3D+00, -2.8D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.072989 3 C s 225 -9.515926 8 C s
39 -7.976461 2 C s 159 7.331504 6 C s
70 6.203576 3 C py 130 -5.995586 5 C s
10 5.441413 1 C s 97 5.373002 4 C s
73 5.319623 3 C px 155 4.496191 6 C s
Vector 161 Occ=0.000000D+00 E= 1.097061D+00
MO Center= 1.2D+00, 8.5D-01, 1.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.865865 3 C s 130 -8.656258 5 C s
68 7.654855 3 C s 97 7.185930 4 C s
39 -6.000092 2 C s 70 5.197971 3 C py
102 -4.938501 4 C px 126 -4.709490 5 C s
40 -4.393695 2 C px 127 -4.371234 5 C px
Vector 162 Occ=0.000000D+00 E= 1.114196D+00
MO Center= 1.1D+00, 2.5D-01, -2.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 18.432498 6 C s 39 16.796384 2 C s
10 -14.438810 1 C s 72 14.301265 3 C s
68 -12.055162 3 C s 130 -12.014551 5 C s
225 -10.598250 8 C s 69 8.458156 3 C px
159 8.414867 6 C s 126 -7.758804 5 C s
Vector 163 Occ=0.000000D+00 E= 1.132398D+00
MO Center= 1.2D+00, 7.7D-01, -4.0D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -8.776291 8 C s 72 8.131406 3 C s
279 -7.295295 10 O s 130 -7.114140 5 C s
159 6.011382 6 C s 126 -5.473163 5 C s
10 -5.093452 1 C s 39 4.623914 2 C s
221 4.013598 8 C s 155 3.305194 6 C s
Vector 164 Occ=0.000000D+00 E= 1.140114D+00
MO Center= 1.1D+00, 5.2D-01, -2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 17.309119 4 C s 126 -12.394474 5 C s
10 -11.061443 1 C s 68 -10.629465 3 C s
72 -8.726846 3 C s 155 7.859191 6 C s
98 -5.318377 4 C px 99 5.255971 4 C py
127 -4.724250 5 C px 254 4.716707 9 O s
Vector 165 Occ=0.000000D+00 E= 1.154794D+00
MO Center= 7.4D-01, 6.3D-01, 9.7D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -29.090676 4 C s 10 26.784860 1 C s
126 18.708019 5 C s 39 -18.264817 2 C s
68 18.197018 3 C s 155 -18.108468 6 C s
14 -12.272607 1 C s 69 -10.086389 3 C px
99 -9.790558 4 C py 12 -9.291635 1 C py
Vector 166 Occ=0.000000D+00 E= 1.163214D+00
MO Center= 2.1D-01, 4.7D-01, -4.5D-03, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 32.648027 2 C s 155 30.588767 6 C s
97 29.988926 4 C s 68 -29.476876 3 C s
126 -27.834159 5 C s 10 -24.866946 1 C s
69 20.233351 3 C px 41 -14.079285 2 C py
99 13.935514 4 C py 156 13.238780 6 C px
Vector 167 Occ=0.000000D+00 E= 1.167033D+00
MO Center= 1.2D+00, 3.0D-02, -1.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.485051 3 C s 221 6.779900 8 C s
130 -5.890665 5 C s 10 5.755904 1 C s
68 -5.150188 3 C s 69 -4.533781 3 C px
157 -3.923336 6 C py 39 -3.555710 2 C s
126 -3.216209 5 C s 97 -3.160044 4 C s
Vector 168 Occ=0.000000D+00 E= 1.172604D+00
MO Center= 2.5D-01, 6.6D-01, 2.5D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 22.028613 5 C s 39 -18.314099 2 C s
68 14.861837 3 C s 97 -13.186406 4 C s
155 -10.768891 6 C s 10 10.459751 1 C s
98 9.503751 4 C px 127 6.865463 5 C px
72 6.772888 3 C s 156 -6.750545 6 C px
Vector 169 Occ=0.000000D+00 E= 1.192638D+00
MO Center= 3.8D-01, 1.1D-01, -1.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.703052 3 C s 130 -14.292834 5 C s
39 -10.007542 2 C s 221 -9.086327 8 C s
126 8.635738 5 C s 68 8.435925 3 C s
225 -5.470076 8 C s 132 -5.248818 5 C py
250 5.050446 9 O s 41 4.712796 2 C py
Vector 170 Occ=0.000000D+00 E= 1.203772D+00
MO Center= 6.9D-01, 8.0D-01, -1.8D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.213335 3 C s 10 15.067271 1 C s
155 -14.716732 6 C s 221 -11.162799 8 C s
222 7.812035 8 C px 159 6.496154 6 C s
43 -6.451317 2 C s 73 6.337556 3 C px
156 -6.322803 6 C px 69 6.051511 3 C px
Vector 171 Occ=0.000000D+00 E= 1.229153D+00
MO Center= 5.2D-01, 8.7D-01, -9.0D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 24.810530 3 C s 14 -11.629327 1 C s
225 -10.947952 8 C s 131 -7.265409 5 C px
10 6.550132 1 C s 130 -6.578645 5 C s
159 5.981310 6 C s 221 -4.957162 8 C s
68 -4.364733 3 C s 250 -4.202428 9 O s
Vector 172 Occ=0.000000D+00 E= 1.238518D+00
MO Center= 1.5D+00, 2.2D-01, -1.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.718513 3 C s 126 10.585980 5 C s
155 -9.122742 6 C s 14 -7.722930 1 C s
10 7.675907 1 C s 69 -6.847933 3 C px
130 -6.017820 5 C s 44 -5.602783 2 C px
97 -5.514087 4 C s 98 5.292049 4 C px
Vector 173 Occ=0.000000D+00 E= 1.248931D+00
MO Center= 3.3D-01, 5.8D-01, -1.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.970896 3 C s 130 -10.470184 5 C s
126 9.840683 5 C s 221 -8.530480 8 C s
11 5.858758 1 C px 157 4.710497 6 C py
40 4.579143 2 C px 15 -4.241783 1 C px
98 4.118888 4 C px 43 3.982370 2 C s
Vector 174 Occ=0.000000D+00 E= 1.272447D+00
MO Center= -4.1D-01, 9.6D-01, 1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.354268 3 C s 159 10.875466 6 C s
11 -10.192556 1 C px 40 -9.457145 2 C px
225 -9.233188 8 C s 39 8.703127 2 C s
43 -8.666695 2 C s 15 7.798031 1 C px
130 7.130155 5 C s 155 -6.394577 6 C s
Vector 175 Occ=0.000000D+00 E= 1.286624D+00
MO Center= -4.8D-01, 7.6D-01, 1.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 9.152509 8 C s 39 -8.297050 2 C s
10 7.486939 1 C s 225 6.900110 8 C s
126 -6.623189 5 C s 159 -6.464389 6 C s
69 -6.408505 3 C px 14 -4.976526 1 C s
130 4.269817 5 C s 73 -4.244023 3 C px
Vector 176 Occ=0.000000D+00 E= 1.292775D+00
MO Center= -6.5D-01, 5.3D-01, -2.7D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.504860 3 C s 130 -11.445369 5 C s
126 10.904119 5 C s 225 -8.302060 8 C s
68 -5.082174 3 C s 159 4.613732 6 C s
97 -4.371514 4 C s 155 -3.663287 6 C s
102 -3.265538 4 C px 122 -3.126356 5 C s
Vector 177 Occ=0.000000D+00 E= 1.304876D+00
MO Center= 3.8D-01, 6.1D-01, -1.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.780249 3 C s 155 -9.722356 6 C s
221 -9.006311 8 C s 68 -8.308898 3 C s
159 7.305487 6 C s 225 -7.009751 8 C s
39 6.660411 2 C s 130 -6.365203 5 C s
14 -6.206925 1 C s 250 6.012928 9 O s
Vector 178 Occ=0.000000D+00 E= 1.317105D+00
MO Center= -7.7D-01, 1.1D+00, 3.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 14.482908 1 C s 14 -10.350503 1 C s
72 7.480894 3 C s 157 -6.928692 6 C py
221 -4.796015 8 C s 97 -4.689166 4 C s
126 -4.704845 5 C s 12 -4.452792 1 C py
130 4.005062 5 C s 127 3.871408 5 C px
Vector 179 Occ=0.000000D+00 E= 1.333467D+00
MO Center= -3.2D-01, 7.3D-01, 2.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 14.529612 3 C s 72 -8.927564 3 C s
10 -8.494449 1 C s 14 6.653618 1 C s
157 5.131527 6 C py 225 5.151317 8 C s
126 4.585453 5 C s 99 -4.432657 4 C py
159 -4.282615 6 C s 97 -3.913316 4 C s
Vector 180 Occ=0.000000D+00 E= 1.341228D+00
MO Center= -6.9D-01, 1.3D-01, -1.6D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.268215 4 C s 126 -10.891781 5 C s
132 -5.052708 5 C py 196 -4.950737 7 Cl s
68 4.458063 3 C s 98 -4.389900 4 C px
127 -4.270834 5 C px 72 3.973140 3 C s
128 -3.764049 5 C py 39 -3.716461 2 C s
Vector 181 Occ=0.000000D+00 E= 1.347972D+00
MO Center= -3.9D-01, 3.4D-01, 9.2D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.575646 4 C s 132 -6.436804 5 C py
196 -5.985079 7 Cl s 68 -3.491608 3 C s
72 3.286006 3 C s 73 3.278954 3 C px
99 3.071773 4 C py 16 -2.924865 1 C py
225 -2.895224 8 C s 131 -2.651549 5 C px
Vector 182 Occ=0.000000D+00 E= 1.351420D+00
MO Center= -4.1D-01, 3.8D-01, 9.2D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 19.034649 5 C s 225 -8.215189 8 C s
72 7.698630 3 C s 97 -7.618252 4 C s
68 -6.577690 3 C s 39 5.341701 2 C s
98 5.080809 4 C px 127 4.749826 5 C px
132 -4.353532 5 C py 130 -4.242513 5 C s
Vector 183 Occ=0.000000D+00 E= 1.367447D+00
MO Center= -2.1D-01, 5.5D-01, 8.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.670979 4 C s 68 -8.173214 3 C s
225 -6.932242 8 C s 159 5.554446 6 C s
127 -4.881043 5 C px 155 -4.871014 6 C s
10 4.506128 1 C s 43 -3.962005 2 C s
73 3.736244 3 C px 126 -3.617249 5 C s
Vector 184 Occ=0.000000D+00 E= 1.387738D+00
MO Center= -1.9D-01, 5.5D-01, -1.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.440376 2 C s 68 -11.290447 3 C s
155 10.359104 6 C s 14 8.840764 1 C s
126 -6.877551 5 C s 221 5.973385 8 C s
69 4.926609 3 C px 103 4.558090 4 C py
97 4.097802 4 C s 321 3.888588 13 H s
Vector 185 Occ=0.000000D+00 E= 1.394998D+00
MO Center= -4.0D-01, 9.7D-01, -1.3D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 16.507666 4 C s 39 -11.060964 2 C s
155 -8.999964 6 C s 68 -8.762147 3 C s
10 7.324837 1 C s 221 6.084681 8 C s
127 -5.990018 5 C px 69 5.359274 3 C px
11 4.794294 1 C px 15 4.766193 1 C px
Vector 186 Occ=0.000000D+00 E= 1.415533D+00
MO Center= 5.8D-01, 7.2D-01, 1.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 9.668090 2 C px 11 9.195628 1 C px
39 -8.743710 2 C s 70 -8.322040 3 C py
157 8.254877 6 C py 127 -7.943043 5 C px
10 6.548775 1 C s 98 -6.372130 4 C px
221 -6.029858 8 C s 68 5.575016 3 C s
Vector 187 Occ=0.000000D+00 E= 1.424618D+00
MO Center= -3.7D-01, 1.2D+00, 1.7D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 23.986189 6 C s 126 -18.573186 5 C s
10 -16.709078 1 C s 130 12.601985 5 C s
68 -11.992196 3 C s 72 -10.917368 3 C s
97 10.766154 4 C s 156 6.141024 6 C px
12 6.047750 1 C py 45 -6.018929 2 C py
Vector 188 Occ=0.000000D+00 E= 1.445758D+00
MO Center= -2.5D-01, 6.5D-01, 1.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -20.323540 3 C s 39 19.379110 2 C s
97 17.266091 4 C s 10 -13.184536 1 C s
72 12.998660 3 C s 126 -12.397886 5 C s
130 -8.182164 5 C s 221 7.264690 8 C s
159 6.121289 6 C s 225 -5.858317 8 C s
Vector 189 Occ=0.000000D+00 E= 1.457728D+00
MO Center= 6.5D-01, 4.2D-01, 2.9D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 20.246895 3 C py 39 -15.694889 2 C s
97 13.202995 4 C s 99 10.416951 4 C py
126 -8.905991 5 C s 40 -8.090012 2 C px
41 7.981437 2 C py 98 7.973543 4 C px
157 -7.717649 6 C py 155 7.068061 6 C s
Vector 190 Occ=0.000000D+00 E= 1.474887D+00
MO Center= 8.5D-01, 4.8D-01, -1.8D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.239808 3 C s 225 -10.060166 8 C s
155 -8.341334 6 C s 159 6.854025 6 C s
130 -6.221279 5 C s 68 -5.932150 3 C s
221 -5.410044 8 C s 43 -4.810422 2 C s
250 -4.300901 9 O s 235 4.210050 8 C dxx
Vector 191 Occ=0.000000D+00 E= 1.504760D+00
MO Center= 4.7D-02, 4.1D-01, 2.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -21.286823 4 C s 68 20.580305 3 C s
126 18.607341 5 C s 39 -17.333271 2 C s
155 -16.524200 6 C s 10 16.401337 1 C s
14 4.878526 1 C s 156 -4.152015 6 C px
128 4.080060 5 C py 196 -3.715599 7 Cl s
Vector 192 Occ=0.000000D+00 E= 1.518941D+00
MO Center= -4.5D-01, 5.9D-01, -1.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.022850 1 C s 155 -11.071374 6 C s
39 -10.507157 2 C s 126 8.217059 5 C s
97 -8.057918 4 C s 68 7.395032 3 C s
72 7.346300 3 C s 14 -4.742589 1 C s
98 4.366621 4 C px 127 3.599847 5 C px
Vector 193 Occ=0.000000D+00 E= 1.528219D+00
MO Center= -9.0D-01, 9.7D-01, 1.3D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.121049 1 C s 97 -13.854936 4 C s
130 -11.793797 5 C s 72 -11.064936 3 C s
10 -9.568396 1 C s 16 -9.226255 1 C py
103 7.579091 4 C py 74 -7.464713 3 C py
132 -7.015076 5 C py 68 6.631168 3 C s
Vector 194 Occ=0.000000D+00 E= 1.579936D+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
----- ------------ --------------- ----- ------------ ---------------
68 12.468226 3 C s 39 -10.445803 2 C s
14 -8.093967 1 C s 10 7.436003 1 C s
126 6.047141 5 C s 221 -5.896037 8 C s
130 5.760641 5 C s 97 -5.418436 4 C s
99 -4.722550 4 C py 155 -3.875123 6 C s
Vector 195 Occ=0.000000D+00 E= 1.593686D+00
MO Center= 1.2D+00, 1.1D+00, 1.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 7.945751 8 C s 72 -5.756268 3 C s
130 5.406552 5 C s 283 -4.883940 10 O s
68 -4.792230 3 C s 225 4.146460 8 C s
69 3.749559 3 C px 235 -3.664656 8 C dxx
217 -3.506850 8 C s 41 -3.094369 2 C py
Vector 196 Occ=0.000000D+00 E= 1.651415D+00
MO Center= 3.1D-01, 5.9D-01, -2.7D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.100185 3 C s 130 -10.271480 5 C s
225 -5.712557 8 C s 70 5.125840 3 C py
160 5.021712 6 C px 45 4.509209 2 C py
102 -3.473765 4 C px 159 3.328352 6 C s
97 3.253769 4 C s 99 2.980378 4 C py
Vector 197 Occ=0.000000D+00 E= 1.659881D+00
MO Center= 6.0D-01, 9.7D-01, -6.6D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.702236 2 C s 10 -6.368847 1 C s
68 -5.815679 3 C s 72 -4.481258 3 C s
69 3.670191 3 C px 41 -3.260674 2 C py
155 3.265529 6 C s 97 2.996318 4 C s
126 -2.978589 5 C s 86 2.467458 3 C dyz
Vector 198 Occ=0.000000D+00 E= 1.671524D+00
MO Center= 5.2D-01, 4.5D-01, -6.7D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.054704 3 C s 130 -10.119744 5 C s
221 -4.463050 8 C s 70 -4.427178 3 C py
40 4.246713 2 C px 45 3.940779 2 C py
98 -3.902142 4 C px 157 3.450167 6 C py
180 3.346098 7 Cl s 127 -3.146929 5 C px
Vector 199 Occ=0.000000D+00 E= 1.696395D+00
MO Center= -3.1D-01, 2.0D-01, 6.4D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.589813 3 C s 14 -9.154408 1 C s
155 -6.868511 6 C s 68 6.413602 3 C s
103 -4.945719 4 C py 225 -4.526782 8 C s
99 -4.431644 4 C py 126 4.198026 5 C s
161 3.899842 6 C py 131 -3.859653 5 C px
Vector 200 Occ=0.000000D+00 E= 1.755269D+00
MO Center= 1.2D+00, 9.5D-01, 1.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.947713 2 C s 68 -6.430054 3 C s
10 -4.536603 1 C s 155 4.493658 6 C s
72 3.677035 3 C s 196 -3.550161 7 Cl s
97 3.489084 4 C s 126 -3.246053 5 C s
41 -2.945134 2 C py 43 2.907439 2 C s
Vector 201 Occ=0.000000D+00 E= 1.792936D+00
MO Center= -1.5D+00, -1.7D+00, 3.3D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -14.686444 7 Cl s 180 14.549321 7 Cl s
97 8.866060 4 C s 155 7.705520 6 C s
132 -7.341717 5 C py 126 -7.158257 5 C s
43 5.915911 2 C s 209 -4.916174 7 Cl dyy
206 -4.592138 7 Cl dxx 211 -4.552488 7 Cl dzz
Vector 202 Occ=0.000000D+00 E= 1.826980D+00
MO Center= -3.6D-01, -9.6D-02, 6.6D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.854430 3 C s 14 -3.758080 1 C s
68 -3.605693 3 C s 170 -3.376455 6 C dxy
97 2.906025 4 C s 141 2.725233 5 C dxy
112 2.682676 4 C dxy 127 -2.461620 5 C px
69 2.154186 3 C px 40 2.049816 2 C px
Vector 203 Occ=0.000000D+00 E= 1.867738D+00
MO Center= 2.3D+00, 1.7D-01, -1.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 2.938466 8 C dxx 180 2.598975 7 Cl s
250 -2.574627 9 O s 217 2.189147 8 C s
14 2.163894 1 C s 238 2.108757 8 C dyy
155 2.079704 6 C s 82 -2.062908 3 C dxx
127 2.041882 5 C px 64 -1.747076 3 C s
Vector 204 Occ=0.000000D+00 E= 1.912263D+00
MO Center= 6.1D-02, 5.0D-01, 4.8D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.498306 3 C py 10 5.127008 1 C s
155 -4.692404 6 C s 39 -3.859499 2 C s
97 3.744557 4 C s 12 -3.577609 1 C py
157 -3.458956 6 C py 83 3.354958 3 C dxy
99 2.676611 4 C py 170 2.564126 6 C dxy
Vector 205 Occ=0.000000D+00 E= 1.959855D+00
MO Center= -4.0D-01, 8.1D-01, 4.2D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.244935 2 C s 27 -3.815670 1 C dyy
320 -3.666217 13 H s 10 -3.369592 1 C s
114 3.297488 4 C dyy 169 3.282859 6 C dxx
225 3.288138 8 C s 11 -3.120597 1 C px
159 -3.133186 6 C s 330 -3.083328 14 H s
Vector 206 Occ=0.000000D+00 E= 1.975678D+00
MO Center= -5.1D-01, 4.4D-01, -8.7D-03, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 5.439127 7 Cl s 10 4.983615 1 C s
25 4.980173 1 C dxy 54 4.658441 2 C dxy
14 4.348404 1 C s 180 -4.252043 7 Cl s
72 -3.976109 3 C s 39 -3.529828 2 C s
170 3.238580 6 C dxy 131 2.465820 5 C px
Vector 207 Occ=0.000000D+00 E= 1.987706D+00
MO Center= -7.6D-01, 7.3D-02, -3.5D-04, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.069436 1 C s 196 -6.145474 7 Cl s
97 -5.360275 4 C s 155 -5.293102 6 C s
320 5.197629 13 H s 180 5.121050 7 Cl s
126 5.061267 5 C s 169 -4.792664 6 C dxx
72 4.462676 3 C s 112 4.220240 4 C dxy
Vector 208 Occ=0.000000D+00 E= 2.021139D+00
MO Center= 3.7D-01, -2.5D-03, -3.7D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 4.406347 5 C dxy 112 4.111329 4 C dxy
72 3.347729 3 C s 111 -3.268944 4 C dxx
320 3.260217 13 H s 85 3.138835 3 C dyy
169 -2.935051 6 C dxx 68 2.912193 3 C s
330 2.880276 14 H s 25 -2.584609 1 C dxy
Vector 209 Occ=0.000000D+00 E= 2.033405D+00
MO Center= 1.8D+00, 7.7D-01, 5.0D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.915267 3 C s 97 -4.176037 4 C s
196 -3.564414 7 Cl s 126 3.432416 5 C s
180 3.382736 7 Cl s 155 -2.788799 6 C s
128 2.550901 5 C py 225 2.535859 8 C s
159 -2.449074 6 C s 43 2.260177 2 C s
Vector 210 Occ=0.000000D+00 E= 2.102443D+00
MO Center= -3.1D-01, 2.6D-01, 7.2D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.420126 5 C s 155 -7.622468 6 C s
10 7.465108 1 C s 97 -6.252911 4 C s
39 -5.871343 2 C s 141 -5.803881 5 C dxy
72 5.428394 3 C s 35 -5.149591 2 C s
156 -5.155013 6 C px 330 -4.907825 14 H s
Vector 211 Occ=0.000000D+00 E= 2.149411D+00
MO Center= 1.3D+00, 6.4D-01, 1.2D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.409967 3 C s 54 5.105262 2 C dxy
82 -4.502565 3 C dxx 310 -4.499503 12 H s
39 -4.190881 2 C s 112 -4.190935 4 C dxy
221 -3.513527 8 C s 25 3.371319 1 C dxy
320 -3.386304 13 H s 56 3.210953 2 C dyy
Vector 212 Occ=0.000000D+00 E= 2.205088D+00
MO Center= 6.9D-01, 4.6D-01, -6.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.764295 3 C s 112 6.183675 4 C dxy
85 -5.540517 3 C dyy 6 -4.921826 1 C s
53 4.302137 2 C dxx 151 4.207263 6 C s
225 -4.057646 8 C s 39 3.907575 2 C s
320 3.896014 13 H s 172 3.865890 6 C dyy
Vector 213 Occ=0.000000D+00 E= 2.255324D+00
MO Center= -1.1D-01, 7.6D-01, 3.5D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 11.205002 1 C dxy 300 10.939103 11 H s
10 9.248200 1 C s 54 8.275854 2 C dxy
310 -8.086220 12 H s 27 -7.589649 1 C dyy
169 7.290746 6 C dxx 330 -7.143993 14 H s
39 -6.944186 2 C s 6 -6.294152 1 C s
Vector 214 Occ=0.000000D+00 E= 2.261307D+00
MO Center= -2.0D+00, -2.3D+00, 2.6D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -2.121267 7 Cl pz 189 1.935514 7 Cl pz
195 1.243874 7 Cl pz 72 0.841398 3 C s
183 -0.754928 7 Cl pz 130 -0.550719 5 C s
199 -0.551063 7 Cl pz 225 -0.506707 8 C s
221 -0.459745 8 C s 144 -0.427781 5 C dyz
Vector 215 Occ=0.000000D+00 E= 2.289686D+00
MO Center= 2.3D+00, 1.6D+00, 3.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 7.308584 15 H s 279 -4.574797 10 O s
68 -4.279738 3 C s 69 -3.798929 3 C px
222 -3.778085 8 C px 281 -3.646518 10 O py
280 3.241807 10 O px 14 -2.753512 1 C s
73 -2.253247 3 C px 64 2.227478 3 C s
Vector 216 Occ=0.000000D+00 E= 2.347080D+00
MO Center= -1.7D+00, -2.0D+00, 7.1D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 3.119884 10 O s 202 1.622197 7 Cl dxz
72 1.571562 3 C s 25 -1.244564 1 C dxy
280 -1.218958 10 O px 310 1.202750 12 H s
54 -1.107756 2 C dxy 300 -1.095604 11 H s
82 1.070350 3 C dxx 208 -1.069712 7 Cl dxz
Vector 217 Occ=0.000000D+00 E= 2.363105D+00
MO Center= 8.3D-01, 1.5D-01, 6.5D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 10.033772 10 O s 25 -4.258992 1 C dxy
300 -3.980273 11 H s 310 3.907269 12 H s
280 -3.762402 10 O px 54 -3.578995 2 C dxy
217 -3.411532 8 C s 56 -3.158878 2 C dyy
223 -3.158180 8 C py 82 3.133720 3 C dxx
Vector 218 Occ=0.000000D+00 E= 2.393227D+00
MO Center= -1.5D-01, -8.5D-01, 4.9D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 7.071651 10 O s 39 4.437078 2 C s
10 -4.158349 1 C s 310 4.128676 12 H s
56 -4.059227 2 C dyy 236 -3.289506 8 C dxy
35 -2.957458 2 C s 14 2.833338 1 C s
54 -2.781795 2 C dxy 82 2.789848 3 C dxx
Vector 219 Occ=0.000000D+00 E= 2.414675D+00
MO Center= -1.6D+00, -1.9D+00, 9.3D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -5.427996 5 C s 72 5.003145 3 C s
126 -4.636196 5 C s 39 3.177314 2 C s
98 -2.509517 4 C px 236 -2.156414 8 C dxy
169 -1.909300 6 C dxx 70 -1.893005 3 C py
102 -1.880590 4 C px 56 -1.860532 2 C dyy
Vector 220 Occ=0.000000D+00 E= 2.452558D+00
MO Center= 2.6D-01, -1.5D-01, 1.1D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
236 5.712441 8 C dxy 83 5.568804 3 C dxy
10 5.341561 1 C s 300 5.066027 11 H s
25 4.976362 1 C dxy 310 -4.645181 12 H s
56 4.607463 2 C dyy 39 -4.567795 2 C s
35 3.720458 2 C s 27 -3.649878 1 C dyy
Vector 221 Occ=0.000000D+00 E= 2.479774D+00
MO Center= -2.0D+00, -2.3D+00, 1.6D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 1.721127 7 Cl dyz 210 -1.516516 7 Cl dyz
202 0.829687 7 Cl dxz 208 -0.731617 7 Cl dxz
144 -0.610562 5 C dyz 72 -0.586806 3 C s
225 0.571714 8 C s 129 0.478109 5 C pz
159 -0.461442 6 C s 236 0.411539 8 C dxy
Vector 222 Occ=0.000000D+00 E= 2.569246D+00
MO Center= 2.6D+00, -1.2D-01, -3.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 11.587613 9 O s 217 -4.675144 8 C s
223 4.411827 8 C py 252 4.060576 9 O py
39 3.876375 2 C s 225 3.772649 8 C s
251 -3.455364 9 O px 283 -3.154037 10 O s
238 -3.135623 8 C dyy 222 -2.782635 8 C px
Vector 223 Occ=0.000000D+00 E= 2.575780D+00
MO Center= 2.2D+00, 8.7D-01, 9.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.993551 3 C s 14 -4.546323 1 C s
130 -4.270396 5 C s 44 -3.621426 2 C px
221 -3.315607 8 C s 102 -2.360414 4 C px
340 -2.332162 15 H s 235 -2.043674 8 C dxx
196 -2.024679 7 Cl s 15 -1.859472 1 C px
Vector 224 Occ=0.000000D+00 E= 2.610055D+00
MO Center= -8.3D-01, 8.9D-02, -1.6D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.173318 4 C s 126 -3.119372 5 C s
68 -2.144056 3 C s 72 -2.117959 3 C s
250 1.805292 9 O s 10 -1.610338 1 C s
39 1.602121 2 C s 180 1.483153 7 Cl s
196 1.279579 7 Cl s 169 -1.091864 6 C dxx
Vector 225 Occ=0.000000D+00 E= 2.622055D+00
MO Center= -1.5D+00, -1.7D+00, 1.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -7.273062 6 C s 126 7.231323 5 C s
10 5.664516 1 C s 180 -4.207151 7 Cl s
39 -4.117982 2 C s 68 3.894297 3 C s
97 -3.907556 4 C s 169 3.678433 6 C dxx
330 -3.394876 14 H s 320 -2.735134 13 H s
Vector 226 Occ=0.000000D+00 E= 2.641459D+00
MO Center= -1.5D+00, -1.8D+00, 6.8D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.816180 4 C s 155 -5.875794 6 C s
127 -5.517327 5 C px 39 -3.408097 2 C s
70 3.245164 3 C py 10 3.177920 1 C s
98 -2.512046 4 C px 126 -2.404764 5 C s
112 2.353003 4 C dxy 223 -2.045583 8 C py
Vector 227 Occ=0.000000D+00 E= 2.718420D+00
MO Center= 2.0D+00, 1.4D+00, 2.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.624851 4 C s 279 -2.398861 10 O s
14 -2.192653 1 C s 225 2.201722 8 C s
159 -2.080069 6 C s 44 -2.023108 2 C px
68 -1.832832 3 C s 126 -1.821645 5 C s
235 1.722826 8 C dxx 222 -1.582649 8 C px
Vector 228 Occ=0.000000D+00 E= 2.769944D+00
MO Center= -1.3D+00, 5.4D-01, 1.6D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.236610 1 C pz 125 -1.174325 5 C pz
5 -0.915799 1 C pz 121 0.852385 5 C pz
221 0.802078 8 C s 72 -0.779144 3 C s
173 -0.739192 6 C dyz 133 -0.582850 5 C pz
129 0.500442 5 C pz 39 -0.440032 2 C s
Vector 229 Occ=0.000000D+00 E= 2.788261D+00
MO Center= -1.2D+00, 4.7D-01, 1.4D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.108896 1 C s 154 -1.360804 6 C pz
72 -1.261430 3 C s 150 0.989783 6 C pz
69 0.854976 3 C px 44 0.841510 2 C px
279 0.816167 10 O s 300 0.813884 11 H s
39 0.807245 2 C s 283 -0.781599 10 O s
Vector 230 Occ=0.000000D+00 E= 2.809903D+00
MO Center= -7.3D-01, 5.4D-01, 7.1D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.678006 11 H s 14 3.287611 1 C s
69 2.978479 3 C px 27 -2.493219 1 C dyy
25 2.446609 1 C dxy 130 -2.236642 5 C s
159 2.164254 6 C s 6 -2.097458 1 C s
141 -1.993355 5 C dxy 225 -1.982841 8 C s
Vector 231 Occ=0.000000D+00 E= 2.840481D+00
MO Center= -7.8D-02, 6.5D-01, 1.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 2.363431 11 H s 320 -2.082964 13 H s
159 2.066200 6 C s 69 1.973441 3 C px
112 -1.940262 4 C dxy 97 1.923591 4 C s
221 -1.851498 8 C s 83 -1.677386 3 C dxy
16 1.621180 1 C py 114 1.619444 4 C dyy
Vector 232 Occ=0.000000D+00 E= 2.865346D+00
MO Center= 2.7D-01, 5.8D-01, -2.9D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.183008 3 C s 14 -2.659131 1 C s
97 1.564161 4 C s 221 -1.508474 8 C s
283 1.305967 10 O s 127 -1.212169 5 C px
300 1.030467 11 H s 320 -1.022456 13 H s
96 0.991709 4 C pz 126 -0.971818 5 C s
Vector 233 Occ=0.000000D+00 E= 2.889661D+00
MO Center= -1.7D-01, 1.6D-01, -2.1D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 2.376084 5 C dxy 310 2.343470 12 H s
180 -2.237863 7 Cl s 191 -1.910182 7 Cl py
169 -1.850535 6 C dxx 143 1.797939 5 C dyy
41 -1.653657 2 C py 330 1.631494 14 H s
128 -1.325589 5 C py 127 -1.227751 5 C px
Vector 234 Occ=0.000000D+00 E= 2.902541D+00
MO Center= 2.2D-01, 1.8D-01, -1.7D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.696946 5 C s 14 -3.029656 1 C s
141 -2.265005 5 C dxy 132 1.859492 5 C py
180 1.814844 7 Cl s 310 -1.708765 12 H s
191 1.669638 7 Cl py 161 1.604999 6 C py
169 1.604772 6 C dxx 74 1.527844 3 C py
Vector 235 Occ=0.000000D+00 E= 2.991795D+00
MO Center= -9.7D-01, 6.8D-01, 2.0D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 5.388996 14 H s 155 5.067931 6 C s
156 4.652279 6 C px 68 3.879626 3 C s
39 -3.631535 2 C s 69 -3.598414 3 C px
41 3.538769 2 C py 169 -2.950589 6 C dxx
310 -2.873346 12 H s 97 -2.839733 4 C s
Vector 236 Occ=0.000000D+00 E= 3.004956D+00
MO Center= -3.5D-01, -1.3D-01, -2.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.650133 4 C s 320 4.347413 13 H s
99 4.235949 4 C py 10 3.706310 1 C s
39 -3.610445 2 C s 126 -3.502659 5 C s
98 -3.134579 4 C px 310 -2.939003 12 H s
93 -2.920201 4 C s 128 -2.851035 5 C py
Vector 237 Occ=0.000000D+00 E= 3.028659D+00
MO Center= -3.6D-01, 4.1D-01, -1.4D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 3.830793 8 C s 130 3.642169 5 C s
72 -3.477713 3 C s 10 -3.343790 1 C s
159 -3.317811 6 C s 73 -2.758203 3 C px
97 -2.687224 4 C s 320 -2.400515 13 H s
102 2.386521 4 C px 14 -2.292536 1 C s
Vector 238 Occ=0.000000D+00 E= 3.048320D+00
MO Center= -4.1D-01, 5.0D-01, 9.5D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.652381 5 C s 225 1.648789 8 C s
283 -1.636945 10 O s 10 1.516162 1 C s
72 -1.383304 3 C s 221 1.212165 8 C s
155 -1.162803 6 C s 320 1.132305 13 H s
68 -1.018415 3 C s 97 0.973810 4 C s
Vector 239 Occ=0.000000D+00 E= 3.087629D+00
MO Center= -3.3D-01, 6.2D-01, 4.7D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.721690 6 C s 126 -1.401580 5 C s
68 1.151171 3 C s 156 1.129394 6 C px
10 -1.106399 1 C s 330 1.101869 14 H s
128 -0.982414 5 C py 320 0.969476 13 H s
11 -0.874094 1 C px 112 0.866148 4 C dxy
Vector 240 Occ=0.000000D+00 E= 3.123664D+00
MO Center= -6.5D-01, 5.6D-01, 1.5D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 -0.930179 3 C pz 125 -0.914620 5 C pz
38 0.853078 2 C pz 154 0.836625 6 C pz
28 0.799611 1 C dyz 9 -0.765441 1 C pz
96 0.701858 4 C pz 84 0.674398 3 C dxz
57 -0.645421 2 C dyz 126 0.645270 5 C s
Vector 241 Occ=0.000000D+00 E= 3.146315D+00
MO Center= 8.7D-01, 6.9D-01, 7.3D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 5.981781 10 O s 126 4.336761 5 C s
39 -4.243554 2 C s 225 3.386330 8 C s
283 -3.142721 10 O s 97 -3.114741 4 C s
68 2.501218 3 C s 10 2.344441 1 C s
159 -2.335372 6 C s 320 -2.303065 13 H s
Vector 242 Occ=0.000000D+00 E= 3.169715D+00
MO Center= 1.7D+00, 5.5D-02, -3.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 8.223034 9 O s 97 -5.780285 4 C s
225 2.978402 8 C s 68 2.911717 3 C s
126 2.872067 5 C s 69 -2.779051 3 C px
279 -2.684874 10 O s 254 -2.650246 9 O s
159 -2.498390 6 C s 267 -2.341348 9 O dyy
Vector 243 Occ=0.000000D+00 E= 3.197076D+00
MO Center= -3.2D-01, 2.9D-01, -1.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.145245 5 C s 97 -3.883500 4 C s
69 -3.056725 3 C px 250 -2.886351 9 O s
99 -2.791403 4 C py 10 2.670565 1 C s
300 -2.603920 11 H s 221 2.480472 8 C s
68 2.242479 3 C s 56 -2.014687 2 C dyy
Vector 244 Occ=0.000000D+00 E= 3.210173D+00
MO Center= 5.8D-01, 6.1D-01, 4.4D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.260258 4 C s 72 -3.842740 3 C s
10 -3.508983 1 C s 279 3.214435 10 O s
225 3.036294 8 C s 39 2.677991 2 C s
283 -2.433705 10 O s 155 2.207765 6 C s
159 -2.156891 6 C s 127 -2.144488 5 C px
Vector 245 Occ=0.000000D+00 E= 3.221848D+00
MO Center= -1.0D-02, 2.6D-01, -3.1D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.220181 6 C s 130 -4.571686 5 C s
39 4.109530 2 C s 10 -3.291935 1 C s
68 -3.260443 3 C s 72 3.179127 3 C s
97 3.163467 4 C s 250 -2.436654 9 O s
132 -2.406456 5 C py 69 2.081586 3 C px
Vector 246 Occ=0.000000D+00 E= 3.259127D+00
MO Center= -2.7D-03, 5.7D-01, -6.4D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.903858 5 C s 72 -2.555295 3 C s
225 2.433819 8 C s 97 -2.184961 4 C s
10 1.987689 1 C s 159 -1.694593 6 C s
14 -1.619177 1 C s 126 -1.415181 5 C s
279 1.347480 10 O s 157 -1.149576 6 C py
Vector 247 Occ=0.000000D+00 E= 3.287073D+00
MO Center= -1.2D-01, 8.4D-01, 2.1D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.412571 3 C s 10 2.665455 1 C s
97 -2.598903 4 C s 279 1.989869 10 O s
130 1.915665 5 C s 126 -1.746634 5 C s
155 -1.409384 6 C s 310 -1.275485 12 H s
99 -1.253726 4 C py 69 -1.177552 3 C px
Vector 248 Occ=0.000000D+00 E= 3.296663D+00
MO Center= -1.8D-01, 2.7D-01, -3.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.317121 1 C s 126 -1.972706 5 C s
279 1.764581 10 O s 130 1.557501 5 C s
97 -1.442449 4 C s 157 -1.365522 6 C py
250 -1.330692 9 O s 72 -1.314439 3 C s
310 -1.126390 12 H s 68 1.073852 3 C s
Vector 249 Occ=0.000000D+00 E= 3.316863D+00
MO Center= -2.5D-01, 4.7D-01, -2.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.338202 1 C s 97 -3.031305 4 C s
68 2.797785 3 C s 72 2.063051 3 C s
221 -1.868641 8 C s 250 -1.803331 9 O s
16 1.627340 1 C py 43 -1.551987 2 C s
225 -1.530607 8 C s 14 -1.462652 1 C s
Vector 250 Occ=0.000000D+00 E= 3.335439D+00
MO Center= -7.2D-01, 5.4D-01, 2.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.425542 4 C s 10 -2.976154 1 C s
39 -2.979932 2 C s 70 2.552271 3 C py
14 2.153730 1 C s 16 -1.826514 1 C py
68 1.665587 3 C s 279 1.596414 10 O s
72 -1.522959 3 C s 40 -1.474674 2 C px
Vector 251 Occ=0.000000D+00 E= 3.341179D+00
MO Center= -7.3D-01, 7.5D-01, 4.9D-04, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -5.943408 3 C s 10 5.904120 1 C s
97 -5.793731 4 C s 130 5.706894 5 C s
155 -4.375205 6 C s 156 -2.930303 6 C px
68 2.907077 3 C s 15 2.477924 1 C px
70 -2.298887 3 C py 128 2.263481 5 C py
Vector 252 Occ=0.000000D+00 E= 3.350853D+00
MO Center= -4.0D-01, 5.3D-01, -1.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.303224 1 C s 39 -6.187712 2 C s
72 4.605964 3 C s 68 -4.445502 3 C s
126 4.448556 5 C s 97 -3.927602 4 C s
330 -3.124302 14 H s 11 2.901520 1 C px
40 2.347361 2 C px 6 -2.275103 1 C s
Vector 253 Occ=0.000000D+00 E= 3.367123D+00
MO Center= 2.0D-01, 5.9D-01, -1.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.435603 2 C s 68 -7.349689 3 C s
155 6.244886 6 C s 10 -5.722537 1 C s
72 -5.481795 3 C s 126 -4.277184 5 C s
97 3.348892 4 C s 41 -3.284745 2 C py
12 2.832596 1 C py 99 2.711163 4 C py
Vector 254 Occ=0.000000D+00 E= 3.396770D+00
MO Center= -5.6D-01, 7.4D-01, -1.2D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.030391 3 C s 39 -2.627571 2 C s
130 -2.496645 5 C s 41 2.466419 2 C py
69 -2.422270 3 C px 160 2.419221 6 C px
68 2.168030 3 C s 330 2.016728 14 H s
156 1.918354 6 C px 14 -1.726318 1 C s
Vector 255 Occ=0.000000D+00 E= 3.407049D+00
MO Center= -1.4D-01, 3.0D-01, -7.1D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -8.789833 2 C s 10 8.542014 1 C s
155 -8.573288 6 C s 68 6.895478 3 C s
12 -4.525964 1 C py 156 -4.481457 6 C px
126 4.333869 5 C s 221 -4.092203 8 C s
70 3.770746 3 C py 11 3.003610 1 C px
Vector 256 Occ=0.000000D+00 E= 3.430707D+00
MO Center= 2.3D-01, 3.0D-01, 1.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.410263 5 C s 279 -6.064912 10 O s
155 -5.628765 6 C s 97 -5.469758 4 C s
68 4.130342 3 C s 250 4.025317 9 O s
10 3.797321 1 C s 99 -3.402430 4 C py
128 3.358397 5 C py 223 3.135170 8 C py
Vector 257 Occ=0.000000D+00 E= 3.438016D+00
MO Center= 6.0D-01, 6.9D-01, -2.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.596485 4 C s 126 -3.196644 5 C s
39 -2.925306 2 C s 70 2.131125 3 C py
279 2.019438 10 O s 72 -1.794638 3 C s
10 1.527868 1 C s 99 1.400513 4 C py
237 -1.306534 8 C dxz 128 -1.290597 5 C py
Vector 258 Occ=0.000000D+00 E= 3.450954D+00
MO Center= 2.0D-02, 6.1D-01, -5.6D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.496794 1 C s 279 2.218813 10 O s
25 -1.961085 1 C dxy 69 1.751532 3 C px
221 -1.719954 8 C s 99 1.568730 4 C py
54 -1.552260 2 C dxy 130 -1.546087 5 C s
10 -1.365950 1 C s 70 1.338629 3 C py
Vector 259 Occ=0.000000D+00 E= 3.475181D+00
MO Center= -2.3D-01, 1.0D+00, -8.4D-04, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.718897 3 C s 97 -4.661679 4 C s
14 4.577102 1 C s 126 4.471434 5 C s
155 -4.182591 6 C s 72 -3.685506 3 C s
12 -3.563012 1 C py 10 3.265280 1 C s
156 -3.180614 6 C px 70 -2.884577 3 C py
Vector 260 Occ=0.000000D+00 E= 3.502029D+00
MO Center= -4.1D-01, 4.7D-01, 6.0D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.354344 3 C s 155 -6.465148 6 C s
130 -6.165702 5 C s 10 6.075616 1 C s
68 4.585376 3 C s 126 4.387790 5 C s
41 3.528100 2 C py 225 -3.496269 8 C s
97 -3.210073 4 C s 12 -3.007912 1 C py
Vector 261 Occ=0.000000D+00 E= 3.533159D+00
MO Center= 8.8D-02, 3.8D-01, -3.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.465889 5 C s 221 -6.317078 8 C s
155 -5.831862 6 C s 68 4.365139 3 C s
128 3.307948 5 C py 97 -3.250946 4 C s
156 -2.438401 6 C px 98 2.411280 4 C px
10 2.171952 1 C s 310 -2.173342 12 H s
Vector 262 Occ=0.000000D+00 E= 3.544075D+00
MO Center= -8.2D-01, 8.5D-01, 2.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.900404 3 C s 221 1.682912 8 C s
10 1.626612 1 C s 279 -1.618063 10 O s
130 -1.522427 5 C s 225 -1.436139 8 C s
54 -1.173396 2 C dxy 39 -1.163380 2 C s
70 -1.089380 3 C py 40 1.073079 2 C px
Vector 263 Occ=0.000000D+00 E= 3.556516D+00
MO Center= -6.5D-01, 4.2D-01, 1.5D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.612567 2 C s 69 2.452472 3 C px
97 2.251912 4 C s 10 -2.023249 1 C s
250 -1.733414 9 O s 221 -1.619572 8 C s
279 1.471918 10 O s 223 -1.346292 8 C py
68 -1.322552 3 C s 222 1.282729 8 C px
Vector 264 Occ=0.000000D+00 E= 3.565864D+00
MO Center= -6.3D-02, 6.4D-01, 1.4D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.613031 3 C s 97 -3.097670 4 C s
10 2.702281 1 C s 68 2.445513 3 C s
130 -2.387221 5 C s 69 -2.239295 3 C px
279 -2.072985 10 O s 39 -1.769443 2 C s
250 1.759005 9 O s 40 1.718008 2 C px
Vector 265 Occ=0.000000D+00 E= 3.578679D+00
MO Center= -4.1D-01, 3.8D-01, 7.5D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.891445 4 C s 68 -4.073128 3 C s
39 2.589037 2 C s 99 2.498861 4 C py
69 2.484072 3 C px 330 2.315377 14 H s
320 1.785345 13 H s 159 1.699738 6 C s
250 -1.700030 9 O s 73 1.644489 3 C px
Vector 266 Occ=0.000000D+00 E= 3.605228D+00
MO Center= -2.9D-01, 1.8D-01, 9.3D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.188775 2 C s 68 -3.917594 3 C s
69 3.744936 3 C px 10 -3.321451 1 C s
97 3.277240 4 C s 126 -2.720257 5 C s
221 -2.295953 8 C s 41 -2.018977 2 C py
99 1.929042 4 C py 330 1.898780 14 H s
Vector 267 Occ=0.000000D+00 E= 3.609874D+00
MO Center= 1.9D-01, 8.6D-01, -1.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.384086 2 C s 126 -8.633485 5 C s
68 -8.562504 3 C s 10 -8.160621 1 C s
97 7.249005 4 C s 69 7.073107 3 C px
155 6.922008 6 C s 41 -4.686828 2 C py
300 -4.530680 11 H s 221 -4.356373 8 C s
Vector 268 Occ=0.000000D+00 E= 3.653339D+00
MO Center= 1.0D+00, 6.4D-01, -2.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.479178 3 C s 225 -4.535298 8 C s
10 -4.239887 1 C s 69 4.197717 3 C px
155 4.031214 6 C s 39 3.719509 2 C s
159 3.696595 6 C s 130 -3.345035 5 C s
222 3.246460 8 C px 126 -2.950718 5 C s
Vector 269 Occ=0.000000D+00 E= 3.683028D+00
MO Center= -4.5D-01, 5.5D-01, 4.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.202228 6 C s 126 -3.293758 5 C s
221 -3.307558 8 C s 225 2.723714 8 C s
69 2.396524 3 C px 10 -2.312654 1 C s
14 -2.087585 1 C s 53 -2.079754 2 C dxx
127 2.009668 5 C px 159 -1.991193 6 C s
Vector 270 Occ=0.000000D+00 E= 3.695547D+00
MO Center= -1.4D-01, 4.0D-01, -3.1D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -3.957623 6 C s 10 3.759908 1 C s
39 -3.747830 2 C s 69 -3.023188 3 C px
126 2.819225 5 C s 84 2.072367 3 C dxz
320 -2.066982 13 H s 93 1.920388 4 C s
111 1.726463 4 C dxx 98 1.684953 4 C px
Vector 271 Occ=0.000000D+00 E= 3.728765D+00
MO Center= -1.4D-01, 7.4D-01, 3.6D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 3.147115 8 C s 159 -2.476218 6 C s
69 2.210827 3 C px 43 1.830077 2 C s
130 -1.775939 5 C s 15 -1.742442 1 C px
11 1.403026 1 C px 99 1.388699 4 C py
68 -1.319887 3 C s 114 1.309913 4 C dyy
Vector 272 Occ=0.000000D+00 E= 3.735798D+00
MO Center= -7.9D-01, 7.2D-01, 2.5D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -7.763408 3 C s 39 7.388590 2 C s
155 7.379029 6 C s 97 6.801022 4 C s
126 -6.528745 5 C s 10 -5.730300 1 C s
14 -5.051619 1 C s 41 -4.649016 2 C py
69 3.898814 3 C px 128 -3.551700 5 C py
Vector 273 Occ=0.000000D+00 E= 3.759273D+00
MO Center= 3.2D-01, 5.7D-01, -5.0D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 4.152562 3 C py 279 3.629635 10 O s
250 -3.429966 9 O s 97 3.288250 4 C s
310 3.075019 12 H s 300 -2.915087 11 H s
39 -2.823875 2 C s 56 -2.644165 2 C dyy
35 -2.392634 2 C s 14 2.227609 1 C s
Vector 274 Occ=0.000000D+00 E= 3.782413D+00
MO Center= 6.9D-01, 4.8D-01, -2.7D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.660638 1 C s 72 -3.625794 3 C s
44 2.862878 2 C px 68 2.808018 3 C s
221 -2.645370 8 C s 225 -2.529377 8 C s
56 -2.353125 2 C dyy 159 2.165752 6 C s
35 -1.837070 2 C s 83 -1.802997 3 C dxy
Vector 275 Occ=0.000000D+00 E= 3.812009D+00
MO Center= 1.8D+00, 2.0D+00, 5.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 3.534226 3 C px 155 3.522245 6 C s
39 3.310412 2 C s 126 -3.045321 5 C s
97 3.006226 4 C s 10 -2.826316 1 C s
41 -2.621040 2 C py 68 -2.308087 3 C s
221 -1.752695 8 C s 98 -1.540241 4 C px
Vector 276 Occ=0.000000D+00 E= 3.882212D+00
MO Center= 2.5D-01, 6.0D-01, 1.7D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 13.750225 4 C s 126 -13.217801 5 C s
155 10.543923 6 C s 68 -10.100160 3 C s
10 -9.099786 1 C s 25 7.602773 1 C dxy
39 7.353038 2 C s 54 5.493794 2 C dxy
156 5.059482 6 C px 300 4.685858 11 H s
Vector 277 Occ=0.000000D+00 E= 3.931955D+00
MO Center= -1.4D+00, 1.4D+00, 1.9D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.096164 3 C s 126 6.960877 5 C s
97 -6.273902 4 C s 39 -5.841911 2 C s
155 -5.178884 6 C s 10 4.334996 1 C s
25 -3.874089 1 C dxy 54 -3.080253 2 C dxy
69 -2.338540 3 C px 156 -2.248235 6 C px
Vector 278 Occ=0.000000D+00 E= 3.942357D+00
MO Center= 2.9D-01, 7.4D-01, -2.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.636171 2 C s 68 -9.577026 3 C s
126 -7.919845 5 C s 155 6.149446 6 C s
97 5.329966 4 C s 10 -5.250230 1 C s
25 4.596533 1 C dxy 41 -3.909150 2 C py
112 -3.645318 4 C dxy 70 -3.311553 3 C py
Vector 279 Occ=0.000000D+00 E= 3.952260D+00
MO Center= -4.5D-01, 6.6D-01, 2.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -7.580023 5 C s 97 7.455476 4 C s
68 -6.174699 3 C s 155 4.872269 6 C s
10 -4.732390 1 C s 39 4.497988 2 C s
54 4.469178 2 C dxy 83 -3.970180 3 C dxy
25 3.639172 1 C dxy 99 3.314062 4 C py
Vector 280 Occ=0.000000D+00 E= 3.980173D+00
MO Center= -1.2D+00, 3.5D-01, 1.9D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.988831 3 C s 126 1.691026 5 C s
39 -1.671902 2 C s 221 -1.385670 8 C s
83 1.377347 3 C dxy 97 -1.372171 4 C s
10 1.217419 1 C s 14 1.073645 1 C s
25 -0.942291 1 C dxy 155 -0.917063 6 C s
Vector 281 Occ=0.000000D+00 E= 3.986579D+00
MO Center= 3.6D-01, 1.1D-01, -4.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.191453 2 C s 130 -1.583111 5 C s
10 -1.511849 1 C s 126 -1.271719 5 C s
83 -1.226829 3 C dxy 72 1.201623 3 C s
68 -1.183456 3 C s 97 0.870339 4 C s
325 -0.856499 13 H pz 40 -0.846492 2 C px
Vector 282 Occ=0.000000D+00 E= 3.998107D+00
MO Center= -7.9D-01, 1.6D+00, -4.1D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -1.095660 8 C s 83 1.036990 3 C dxy
56 0.831543 2 C dyy 315 -0.715910 12 H pz
318 0.687554 12 H pz 155 0.681841 6 C s
305 0.681837 11 H pz 308 -0.667848 11 H pz
57 -0.635646 2 C dyz 196 -0.630196 7 Cl s
Vector 283 Occ=0.000000D+00 E= 4.039544D+00
MO Center= -2.1D-01, 6.7D-01, 7.3D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.344155 3 C s 39 -3.892708 2 C s
155 3.492009 6 C s 97 -3.421319 4 C s
54 3.165035 2 C dxy 72 -3.144882 3 C s
225 2.691525 8 C s 151 -2.410912 6 C s
112 -2.381248 4 C dxy 310 -2.202650 12 H s
Vector 284 Occ=0.000000D+00 E= 4.073732D+00
MO Center= 9.6D-03, 8.7D-01, 9.7D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.159104 4 C s 320 3.513520 13 H s
112 3.435425 4 C dxy 68 -3.338209 3 C s
14 -3.288167 1 C s 82 3.287998 3 C dxx
114 -3.103721 4 C dyy 93 -3.078243 4 C s
83 2.812873 3 C dxy 72 2.378288 3 C s
Vector 285 Occ=0.000000D+00 E= 4.083732D+00
MO Center= -6.2D-01, 1.1D+00, 5.1D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -11.084360 6 C s 10 10.949969 1 C s
97 -10.957760 4 C s 126 10.193712 5 C s
68 8.170581 3 C s 39 -4.789502 2 C s
300 4.737214 11 H s 6 -4.521085 1 C s
156 -3.855613 6 C px 27 -3.704432 1 C dyy
Vector 286 Occ=0.000000D+00 E= 4.098409D+00
MO Center= -7.1D-02, 3.7D-01, 2.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -7.386920 3 C s 39 6.845349 2 C s
155 6.781720 6 C s 10 -5.895941 1 C s
169 -5.673361 6 C dxx 330 5.197929 14 H s
151 -4.031224 6 C s 300 -3.545629 11 H s
56 -3.500691 2 C dyy 27 3.356402 1 C dyy
Vector 287 Occ=0.000000D+00 E= 4.115548D+00
MO Center= -3.4D-01, 9.6D-01, 1.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.981724 2 C s 10 -6.979014 1 C s
310 4.648186 12 H s 35 -3.864681 2 C s
56 -3.611993 2 C dyy 330 -3.198489 14 H s
155 3.012936 6 C s 72 -2.906158 3 C s
41 -2.819087 2 C py 169 2.578246 6 C dxx
Vector 288 Occ=0.000000D+00 E= 4.151345D+00
MO Center= -5.8D-01, 7.4D-01, 7.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.816328 5 C s 93 4.224779 4 C s
320 -4.085750 13 H s 82 -3.785342 3 C dxx
114 3.735743 4 C dyy 155 -3.723370 6 C s
111 3.599818 4 C dxx 35 3.515195 2 C s
122 -3.399627 5 C s 56 3.348126 2 C dyy
Vector 289 Occ=0.000000D+00 E= 4.175568D+00
MO Center= 5.3D-01, 6.7D-01, 1.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.373632 1 C s 39 -5.280865 2 C s
72 4.574243 3 C s 126 3.795094 5 C s
70 3.760838 3 C py 82 3.639965 3 C dxx
98 3.550683 4 C px 155 -3.013419 6 C s
112 2.424967 4 C dxy 99 2.290650 4 C py
Vector 290 Occ=0.000000D+00 E= 4.194386D+00
MO Center= 2.7D-01, 9.9D-01, 1.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.798818 3 C s 169 -3.638694 6 C dxx
330 3.561888 14 H s 155 -2.697951 6 C s
14 -2.599293 1 C s 39 2.564440 2 C s
141 2.359471 5 C dxy 143 2.000848 5 C dyy
159 1.894344 6 C s 300 -1.868432 11 H s
Vector 291 Occ=0.000000D+00 E= 4.221065D+00
MO Center= 1.3D+00, 1.5D+00, 3.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.636730 3 C s 130 -4.902586 5 C s
6 -2.717712 1 C s 68 -2.573248 3 C s
93 2.516035 4 C s 310 -2.509892 12 H s
320 -2.508959 13 H s 126 2.493436 5 C s
114 2.473370 4 C dyy 112 -2.313113 4 C dxy
Vector 292 Occ=0.000000D+00 E= 4.280729D+00
MO Center= -2.0D+00, 7.1D-01, 6.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 5.587485 6 C py 12 4.003799 1 C py
126 3.754045 5 C s 11 3.712341 1 C px
127 -3.483687 5 C px 40 3.290835 2 C px
128 3.256857 5 C py 10 -2.949465 1 C s
70 -2.816676 3 C py 99 -2.784502 4 C py
Vector 293 Occ=0.000000D+00 E= 4.318105D+00
MO Center= -2.3D-01, 1.3D+00, 2.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.034806 1 C s 39 -5.099221 2 C s
25 -4.748782 1 C dxy 130 4.178870 5 C s
40 3.593342 2 C px 54 -3.482227 2 C dxy
11 3.376980 1 C px 225 3.170274 8 C s
72 -2.970025 3 C s 172 2.905626 6 C dyy
Vector 294 Occ=0.000000D+00 E= 4.359812D+00
MO Center= -1.4D-01, 1.3D+00, 6.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.373319 2 C s 310 -5.190583 12 H s
25 5.105537 1 C dxy 300 4.790376 11 H s
54 4.732717 2 C dxy 68 -4.389945 3 C s
130 -4.227142 5 C s 14 4.034962 1 C s
56 3.838001 2 C dyy 70 -3.583991 3 C py
Vector 295 Occ=0.000000D+00 E= 4.396850D+00
MO Center= -1.3D-01, -2.4D-02, -2.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 7.219701 3 C py 40 -5.764556 2 C px
98 5.345274 4 C px 127 5.333526 5 C px
157 -4.735451 6 C py 99 4.169058 4 C py
11 -3.921031 1 C px 68 -2.804051 3 C s
126 2.805875 5 C s 72 -2.739803 3 C s
Vector 296 Occ=0.000000D+00 E= 4.478131D+00
MO Center= -2.1D-01, 1.6D-01, -1.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.500762 1 C s 85 4.471856 3 C dyy
172 -4.308039 6 C dyy 112 -3.923103 4 C dxy
141 -3.922900 5 C dxy 53 -3.855809 2 C dxx
35 -3.777287 2 C s 64 3.788183 3 C s
24 3.569151 1 C dxx 140 3.474247 5 C dxx
Vector 297 Occ=0.000000D+00 E= 4.540117D+00
MO Center= -7.5D-02, 4.5D-01, -6.9D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -7.957753 3 C s 39 7.328125 2 C s
97 6.842957 4 C s 112 -6.329134 4 C dxy
330 5.773829 14 H s 72 5.055280 3 C s
85 4.831701 3 C dyy 169 -4.754418 6 C dxx
300 -4.235149 11 H s 221 -4.096490 8 C s
Vector 298 Occ=0.000000D+00 E= 4.601682D+00
MO Center= -1.8D+00, -1.9D+00, 1.7D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 11.737938 7 Cl s 196 -8.487994 7 Cl s
155 6.627916 6 C s 179 6.333496 7 Cl s
97 5.876517 4 C s 126 -5.867102 5 C s
68 -4.790349 3 C s 206 -4.500844 7 Cl dxx
209 -4.479098 7 Cl dyy 211 -4.419228 7 Cl dzz
Vector 299 Occ=0.000000D+00 E= 4.675955D+00
MO Center= -9.4D-01, 1.2D+00, 1.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.866162 2 C s 320 2.658106 13 H s
155 2.063793 6 C s 10 2.013393 1 C s
300 -1.926688 11 H s 72 -1.846397 3 C s
112 1.843363 4 C dxy 97 -1.808319 4 C s
126 -1.679856 5 C s 301 -1.610878 11 H s
Vector 300 Occ=0.000000D+00 E= 4.807744D+00
MO Center= -5.0D-01, 3.6D-01, -3.4D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.976832 7 Cl s 68 2.931044 3 C s
155 -2.698944 6 C s 310 -2.679286 12 H s
72 2.478262 3 C s 330 2.371714 14 H s
112 2.221848 4 C dxy 56 2.004467 2 C dyy
169 -1.956295 6 C dxx 130 -1.824056 5 C s
Vector 301 Occ=0.000000D+00 E= 4.927908D+00
MO Center= -4.7D-01, 6.1D-01, -1.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.404506 4 C dxy 225 -2.313489 8 C s
97 -2.204445 4 C s 320 2.146822 13 H s
25 -2.001471 1 C dxy 155 -1.933939 6 C s
73 1.893681 3 C px 180 1.863444 7 Cl s
10 1.650980 1 C s 141 1.648084 5 C dxy
Vector 302 Occ=0.000000D+00 E= 5.011319D+00
MO Center= 2.7D+00, 1.7D+00, 3.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.991869 3 C s 14 -5.308298 1 C s
44 -3.172825 2 C px 130 -2.581261 5 C s
103 -1.756568 4 C py 131 -1.721750 5 C px
102 -1.688624 4 C px 15 -1.658063 1 C px
278 -1.361756 10 O pz 68 -1.157121 3 C s
Vector 303 Occ=0.000000D+00 E= 5.058372D+00
MO Center= 1.8D+00, -2.1D-01, -3.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.255542 5 C s 72 -2.651816 3 C s
102 2.043815 4 C px 39 1.487178 2 C s
10 -1.337132 1 C s 249 -1.204290 9 O pz
155 1.006433 6 C s 245 0.965132 9 O pz
70 -0.946240 3 C py 73 -0.945655 3 C px
Vector 304 Occ=0.000000D+00 E= 5.080109D+00
MO Center= -1.6D-01, 7.2D-02, -1.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.413316 3 C s 130 -2.653898 5 C s
14 -2.423981 1 C s 225 -2.049065 8 C s
221 -2.013837 8 C s 160 1.998087 6 C px
151 -1.666577 6 C s 152 -1.472349 6 C px
131 -1.386633 5 C px 123 -1.338599 5 C px
Vector 305 Occ=0.000000D+00 E= 5.090260D+00
MO Center= 3.1D-01, 5.0D-01, -3.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -2.807264 5 C s 72 2.765868 3 C s
83 2.288156 3 C dxy 132 -1.783448 5 C py
45 1.704752 2 C py 35 1.611583 2 C s
66 -1.589278 3 C py 95 -1.547151 4 C py
37 -1.448947 2 C py 102 -1.405015 4 C px
Vector 306 Occ=0.000000D+00 E= 5.167670D+00
MO Center= -1.2D+00, 1.6D+00, 1.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 4.563513 1 C dxy 169 3.847203 6 C dxx
54 3.827848 2 C dxy 300 3.617264 11 H s
27 -3.368404 1 C dyy 330 -2.975532 14 H s
6 -2.929656 1 C s 97 2.932440 4 C s
56 2.895913 2 C dyy 310 -2.816094 12 H s
Vector 307 Occ=0.000000D+00 E= 5.267184D+00
MO Center= 4.0D-02, 2.9D-01, -8.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.593573 5 C s 170 -2.335587 6 C dxy
153 -2.302240 6 C py 123 2.279618 5 C px
94 2.101232 4 C px 66 2.080216 3 C py
36 -1.906331 2 C px 72 -1.890060 3 C s
7 -1.812353 1 C px 54 1.689220 2 C dxy
Vector 308 Occ=0.000000D+00 E= 5.311815D+00
MO Center= 1.8D+00, 1.1D-01, -2.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 4.177271 3 C dxy 130 2.402751 5 C s
56 2.277882 2 C dyy 72 -2.187263 3 C s
222 1.910466 8 C px 236 1.889181 8 C dxy
69 1.872976 3 C px 66 -1.839648 3 C py
36 1.665778 2 C px 68 1.632445 3 C s
Vector 309 Occ=0.000000D+00 E= 5.614102D+00
MO Center= 2.6D+00, 1.5D+00, 2.9D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 1.796477 10 O px 72 1.783600 3 C s
221 -1.708050 8 C s 130 -1.685924 5 C s
250 -1.574407 9 O s 238 1.440547 8 C dyy
85 -1.400948 3 C dyy 68 1.330465 3 C s
222 1.300661 8 C px 223 -1.207484 8 C py
Vector 310 Occ=0.000000D+00 E= 6.025149D+00
MO Center= 2.6D+00, 1.2D+00, 1.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.923995 3 C s 14 -1.919786 1 C s
218 1.665449 8 C px 112 1.604130 4 C dxy
221 -1.480996 8 C s 85 -1.446027 3 C dyy
277 1.435301 10 O py 82 1.356595 3 C dxx
54 -1.330369 2 C dxy 39 -1.287467 2 C s
Vector 311 Occ=0.000000D+00 E= 6.373821D+00
MO Center= 2.7D+00, 3.9D-01, -1.9D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
236 2.541465 8 C dxy 219 2.426037 8 C py
97 2.365939 4 C s 248 1.712348 9 O py
217 -1.651278 8 C s 250 1.370902 9 O s
70 1.252998 3 C py 85 1.160179 3 C dyy
93 -1.149867 4 C s 265 -1.142383 9 O dxy
Vector 312 Occ=0.000000D+00 E= 6.784747D+00
MO Center= 2.9D+00, 9.5D-02, -3.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 -1.374991 9 O dxz 70 1.344609 3 C py
39 -1.108509 2 C s 262 -0.811297 9 O dyz
266 0.707705 9 O dxz 98 0.670002 4 C px
130 0.599617 5 C s 14 -0.572668 1 C s
291 -0.573025 10 O dyz 97 0.541624 4 C s
Vector 313 Occ=0.000000D+00 E= 6.861518D+00
MO Center= 2.8D+00, 1.4D+00, 2.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
289 1.520548 10 O dxz 70 -1.200184 3 C py
97 -0.993752 4 C s 40 0.917375 2 C px
295 -0.879698 10 O dxz 39 0.865564 2 C s
288 -0.819392 10 O dxy 130 -0.652044 5 C s
294 0.554914 10 O dxy 14 0.547384 1 C s
Vector 314 Occ=0.000000D+00 E= 6.882187D+00
MO Center= 2.9D+00, -2.0D-01, -4.4D-01, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.236656 3 C s 14 -1.236592 1 C s
236 -1.209925 8 C dxy 259 -1.157708 9 O dxy
127 -1.016394 5 C px 126 -0.996740 5 C s
223 -0.990916 8 C py 279 0.935069 10 O s
97 0.876942 4 C s 250 -0.873448 9 O s
Vector 315 Occ=0.000000D+00 E= 6.972811D+00
MO Center= 2.8D+00, 1.3D+00, 1.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 1.105318 10 O dyz 97 -0.906299 4 C s
70 -0.813580 3 C py 72 -0.791200 3 C s
297 -0.775266 10 O dyz 290 -0.704801 10 O dyy
54 -0.655714 2 C dxy 225 0.657791 8 C s
292 0.656361 10 O dzz 159 -0.591586 6 C s
Vector 316 Occ=0.000000D+00 E= 7.083805D+00
MO Center= 2.9D+00, 3.1D-02, -3.5D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 1.001662 9 O dxz 262 -1.005069 9 O dyz
72 -0.823247 3 C s 268 0.801907 9 O dyz
266 -0.781267 9 O dxz 85 0.757893 3 C dyy
289 -0.673011 10 O dxz 239 0.612653 8 C dyz
69 -0.601268 3 C px 112 -0.598126 4 C dxy
Vector 317 Occ=0.000000D+00 E= 7.176666D+00
MO Center= 2.8D+00, 1.1D+00, 1.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 3.133896 10 O s 236 2.183010 8 C dxy
223 -1.837089 8 C py 83 1.709213 3 C dxy
280 -1.437270 10 O px 217 -1.091819 8 C s
254 -1.049422 9 O s 340 -1.050023 15 H s
250 -0.995105 9 O s 298 -0.931967 10 O dzz
Vector 318 Occ=0.000000D+00 E= 7.232642D+00
MO Center= 2.9D+00, 5.6D-01, -1.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.448829 9 O s 279 -2.627131 10 O s
223 1.910594 8 C py 236 1.879678 8 C dxy
83 1.495517 3 C dxy 252 1.351860 9 O py
221 1.098386 8 C s 283 -1.001445 10 O s
235 -0.987216 8 C dxx 291 0.959866 10 O dyz
Vector 319 Occ=0.000000D+00 E= 7.307751D+00
MO Center= 2.9D+00, 5.4D-01, -1.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 3.497518 10 O s 250 2.505675 9 O s
72 -2.434225 3 C s 238 -2.108757 8 C dyy
340 -1.898780 15 H s 14 1.785067 1 C s
280 -1.750820 10 O px 69 1.572531 3 C px
283 -1.431684 10 O s 251 -1.404323 9 O px
Vector 320 Occ=0.000000D+00 E= 7.394164D+00
MO Center= 2.9D+00, 1.0D+00, 5.6D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.676739 9 O s 279 2.869111 10 O s
235 -2.790051 8 C dxx 68 -2.725251 3 C s
225 2.654273 8 C s 39 2.526324 2 C s
217 -2.431604 8 C s 238 -2.005052 8 C dyy
281 -1.852243 10 O py 159 -1.842118 6 C s
Vector 321 Occ=0.000000D+00 E= 7.486392D+00
MO Center= 2.9D+00, 1.4D+00, 2.1D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 1.801680 15 H s 294 1.642183 10 O dxy
279 -1.554841 10 O s 130 1.540050 5 C s
225 1.526071 8 C s 288 -1.501924 10 O dxy
72 -1.441858 3 C s 222 -1.423788 8 C px
159 -1.347444 6 C s 69 -1.251878 3 C px
Vector 322 Occ=0.000000D+00 E= 8.530696D+00
MO Center= -8.3D-01, 3.1D-01, 5.2D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.374796 5 C s 151 3.173703 6 C s
93 2.997337 4 C s 35 2.826864 2 C s
6 2.755494 1 C s 155 2.572809 6 C s
97 2.377780 4 C s 64 2.332585 3 C s
126 2.300003 5 C s 196 -2.192032 7 Cl s
Vector 323 Occ=0.000000D+00 E= 8.662304D+00
MO Center= -6.6D-01, 5.7D-01, 2.0D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -4.038734 5 C s 35 3.999421 2 C s
126 -3.256231 5 C s 6 3.134352 1 C s
39 2.901383 2 C s 10 2.505218 1 C s
93 -2.314493 4 C s 97 -1.932813 4 C s
52 -1.818096 2 C dzz 50 -1.806233 2 C dyy
Vector 324 Occ=0.000000D+00 E= 8.680859D+00
MO Center= -4.7D-01, 4.4D-01, -1.9D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.268387 3 C s 151 -3.521068 6 C s
68 3.402541 3 C s 93 3.148318 4 C s
155 -3.123068 6 C s 6 -2.678215 1 C s
72 -2.393878 3 C s 81 -1.954846 3 C dzz
76 -1.929644 3 C dxx 79 -1.918535 3 C dyy
Vector 325 Occ=0.000000D+00 E= 8.839028D+00
MO Center= 2.1D+00, 5.6D-01, -9.7D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 8.090291 8 C s 72 -5.824799 3 C s
217 5.672182 8 C s 130 3.200618 5 C s
232 -3.076443 8 C dyy 229 -3.036033 8 C dxx
234 -3.050692 8 C dzz 238 -3.033658 8 C dyy
240 -2.771862 8 C dzz 225 2.743085 8 C s
Vector 326 Occ=0.000000D+00 E= 8.909600D+00
MO Center= -7.1D-01, 4.2D-01, 4.2D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -7.138904 5 C s 72 6.705696 3 C s
39 5.584957 2 C s 126 5.187862 5 C s
225 -4.910029 8 C s 155 -4.351779 6 C s
68 -3.396217 3 C s 122 3.226091 5 C s
159 3.134766 6 C s 35 3.001044 2 C s
Vector 327 Occ=0.000000D+00 E= 8.919021D+00
MO Center= -7.2D-01, 5.3D-01, 2.8D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -7.153970 3 C s 14 6.869897 1 C s
10 -5.767361 1 C s 97 -5.239940 4 C s
155 4.749213 6 C s 68 4.149819 3 C s
6 -3.085200 1 C s 93 -2.921311 4 C s
151 2.509723 6 C s 64 2.351357 3 C s
Vector 328 Occ=0.000000D+00 E= 9.025571D+00
MO Center= -4.1D-01, 5.6D-01, -4.5D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.230891 3 C s 39 -6.727207 2 C s
97 -6.500288 4 C s 10 6.336254 1 C s
126 5.922078 5 C s 155 -5.638791 6 C s
35 -2.500705 2 C s 64 2.377878 3 C s
6 2.352017 1 C s 93 -2.343430 4 C s
Vector 329 Occ=0.000000D+00 E= 1.434548D+01
MO Center= -2.0D+00, -2.4D+00, 1.8D-02, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 5.536529 7 Cl s 179 4.867106 7 Cl s
196 -3.799198 7 Cl s 177 -3.142988 7 Cl s
200 -2.657760 7 Cl dxx 203 -2.658995 7 Cl dyy
205 -2.659820 7 Cl dzz 206 -2.169030 7 Cl dxx
209 -2.155038 7 Cl dyy 211 -2.160418 7 Cl dzz
Vector 330 Occ=0.000000D+00 E= 1.762545D+01
MO Center= 2.9D+00, 1.1D+00, 9.2D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.498958 10 O s 279 4.623751 10 O s
246 4.403468 9 O s 72 -4.366156 3 C s
250 3.373331 9 O s 225 3.055681 8 C s
287 -2.739486 10 O dxx 292 -2.744299 10 O dzz
290 -2.730006 10 O dyy 130 2.659416 5 C s
Vector 331 Occ=0.000000D+00 E= 1.786097D+01
MO Center= 2.9D+00, 3.3D-01, -2.3D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.248451 9 O s 250 6.222205 9 O s
279 -4.259046 10 O s 275 -4.223728 10 O s
258 -2.750890 9 O dxx 261 -2.748224 9 O dyy
263 -2.750884 9 O dzz 269 -2.349641 9 O dzz
264 -2.332691 9 O dxx 267 -2.297966 9 O dyy
Vector 332 Occ=0.000000D+00 E= 2.586246D+01
MO Center= -2.0D+00, -2.3D+00, 1.8D-02, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 3.444197 7 Cl pz 183 3.412730 7 Cl pz
189 -2.434564 7 Cl pz 192 1.290758 7 Cl pz
195 -0.614878 7 Cl pz 199 0.290002 7 Cl pz
225 0.200536 8 C s 72 -0.185265 3 C s
144 0.174887 5 C dyz 130 0.170857 5 C s
Vector 333 Occ=0.000000D+00 E= 2.622141D+01
MO Center= -2.0D+00, -2.3D+00, 1.8D-02, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.128000 7 Cl px 181 3.109807 7 Cl px
187 -2.275769 7 Cl px 14 2.022114 1 C s
127 -1.893580 5 C px 97 1.838657 4 C s
185 -1.517848 7 Cl py 182 -1.509041 7 Cl py
155 -1.448639 6 C s 98 -1.363530 4 C px
Vector 334 Occ=0.000000D+00 E= 2.766780D+01
MO Center= -2.0D+00, -2.3D+00, 1.8D-02, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.868221 4 C s 155 4.686273 6 C s
126 -4.068783 5 C s 68 -3.798586 3 C s
10 -3.647145 1 C s 182 -3.260044 7 Cl py
185 -3.235929 7 Cl py 128 -2.783262 5 C py
188 2.654627 7 Cl py 39 2.525474 2 C s
Vector 335 Occ=0.000000D+00 E= 3.452628D+01
MO Center= -7.4D-01, 5.1D-01, 4.4D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.005888 1 C s 6 2.761855 1 C s
126 2.772661 5 C s 97 2.737752 4 C s
151 2.723131 6 C s 196 -2.728640 7 Cl s
35 2.679768 2 C s 93 2.650523 4 C s
122 2.404014 5 C s 155 2.348985 6 C s
Vector 336 Occ=0.000000D+00 E= 3.564623D+01
MO Center= -1.0D-02, 3.4D-01, -1.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 6.995441 8 C s 155 -5.820128 6 C s
151 -3.984930 6 C s 97 3.634292 4 C s
217 3.340272 8 C s 147 3.075952 6 C s
213 -2.945267 8 C s 68 -2.675774 3 C s
169 2.396451 6 C dxx 238 -2.140417 8 C dyy
Vector 337 Occ=0.000000D+00 E= 3.583583D+01
MO Center= 2.9D-03, 7.2D-01, -1.4D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.368728 2 C s 35 4.202400 2 C s
93 -3.838571 4 C s 130 -3.655928 5 C s
31 -3.275594 2 C s 97 -3.262428 4 C s
14 2.981652 1 C s 89 2.729760 4 C s
221 2.592022 8 C s 53 -2.450871 2 C dxx
Vector 338 Occ=0.000000D+00 E= 3.591253D+01
MO Center= -8.4D-01, 9.5D-01, 1.1D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 -8.075781 1 C s 10 7.746715 1 C s
72 7.576848 3 C s 6 4.051934 1 C s
97 3.858673 4 C s 68 -3.687114 3 C s
2 -3.468129 1 C s 126 -3.164946 5 C s
155 -3.087973 6 C s 16 2.786745 1 C py
Vector 339 Occ=0.000000D+00 E= 3.606076D+01
MO Center= 4.1D-01, 6.4D-01, -2.8D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.685427 3 C s 130 -6.134824 5 C s
221 -5.507025 8 C s 225 -4.572185 8 C s
155 -4.408592 6 C s 217 -3.516910 8 C s
159 3.354792 6 C s 39 3.231353 2 C s
126 3.137742 5 C s 35 2.876032 2 C s
Vector 340 Occ=0.000000D+00 E= 3.613615D+01
MO Center= -1.3D-01, -1.5D-02, -1.3D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.867389 3 C s 68 -6.275103 3 C s
130 -5.568084 5 C s 126 5.440781 5 C s
64 -4.673575 3 C s 225 -4.200607 8 C s
122 4.027983 5 C s 60 3.430687 3 C s
118 -2.989801 5 C s 143 -2.651412 5 C dyy
Vector 341 Occ=0.000000D+00 E= 3.648220D+01
MO Center= -3.8D-01, 2.9D-01, -7.7D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.537586 4 C s 126 -5.123318 5 C s
68 -5.029470 3 C s 39 3.866147 2 C s
155 3.847846 6 C s 10 -3.568915 1 C s
221 3.571635 8 C s 93 3.121427 4 C s
35 3.078250 2 C s 151 2.968204 6 C s
Vector 342 Occ=0.000000D+00 E= 6.693829D+01
MO Center= 2.9D+00, 8.4D-01, -1.2D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.722119 3 C s 250 -4.070534 9 O s
275 -4.088155 10 O s 279 -3.948487 10 O s
246 -3.536642 9 O s 225 -3.476960 8 C s
271 3.242751 10 O s 130 -2.884660 5 C s
242 2.861683 9 O s 283 2.126763 10 O s
Vector 343 Occ=0.000000D+00 E= 6.763404D+01
MO Center= 2.9D+00, 5.8D-01, -1.2D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 5.880778 9 O s 279 -4.957201 10 O s
246 3.864926 9 O s 275 -3.449933 10 O s
242 -3.284485 9 O s 271 2.904386 10 O s
283 2.146938 10 O s 241 2.040085 9 O s
269 -1.985327 9 O dzz 264 -1.971981 9 O dxx
Vector 344 Occ=0.000000D+00 E= 2.211154D+02
MO Center= -2.0D+00, -2.3D+00, 1.8D-02, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 1.979248 7 Cl s 177 -1.767253 7 Cl s
175 -1.555325 7 Cl s 180 1.239616 7 Cl s
179 1.087399 7 Cl s 196 -0.871392 7 Cl s
178 0.772402 7 Cl s 200 -0.627857 7 Cl dxx
203 -0.628035 7 Cl dyy 205 -0.628275 7 Cl dzz
center of mass
--------------
x = -0.00939306 y = -0.14043176 z = -0.01790057
moments of inertia (a.u.)
------------------
1284.254814102261 -795.349407560899 36.986005906768
-795.349407560899 2118.437779928423 -45.963858901909
36.986005906768 -45.963858901909 3355.481075956066
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 -1.387099 -0.409830 -0.409830 -0.567440
1 0 1 0 1.298398 2.109072 2.109072 -2.919746
1 0 0 1 0.446597 0.582002 0.582002 -0.717406
2 2 0 0 -56.341144 -565.704562 -565.704562 1075.067981
2 1 1 0 -0.672437 -194.289511 -194.289511 387.906586
2 1 0 1 2.133138 9.122100 9.122100 -16.111062
2 0 2 0 -42.823761 -351.771601 -351.771601 660.719441
2 0 1 1 0.805156 -12.898796 -12.898796 26.602749
2 0 0 2 -49.013591 -30.946714 -30.946714 12.879837
Line search:
step= 1.00 grad=-5.6D-06 hess= 1.5D-06 energy= -880.581563 mode=accept
new step= 1.00 predicted energy= -880.581563
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 10
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.43603934 1.62064143 0.03072826
2 C 6.0000 -0.05037411 1.72487490 -0.00363281
3 C 6.0000 0.73766279 0.57278374 -0.02883552
4 C 6.0000 0.12800733 -0.68270538 -0.03677639
5 C 6.0000 -1.25300467 -0.76743392 0.00773793
6 C 6.0000 -2.04702031 0.37348612 0.04214624
7 Cl 17.0000 -2.01863265 -2.34619782 0.01831720
8 C 6.0000 2.23686347 0.60393003 -0.08178234
9 O 8.0000 2.89944888 -0.31073217 -0.48708418
10 O 8.0000 2.84359102 1.73517537 0.36068772
11 H 1.0000 -2.04532073 2.51331700 0.03843206
12 H 1.0000 0.39768417 2.70910837 -0.04666425
13 H 1.0000 0.74195289 -1.56909491 -0.07849745
14 H 1.0000 -3.12257559 0.28350621 0.06934564
15 H 1.0000 2.20384811 2.33445602 0.76001601
Atomic Mass
-----------
C 12.000000
Cl 34.968850
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 549.7191357664
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.5674396376 -2.9197458112 -0.7174061331
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
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 : 15
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 348
number of shells: 144
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
Cl 1.00 88 18.0 590
O 0.60 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 754
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 : 8.87508E-07
Largest S eigenvalue : 7.62977E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
8.88D-07 1.77D-06 4.69D-06 7.63D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 3638.9
Time prior to 1st pass: 3639.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250070
Stack Space remaining (MW): 62.26 62256996
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -880.5815634455 -1.43D+03 6.46D-07 6.76D-09 3663.6
d= 0,ls=0.0,diis 2 -880.5815634449 5.55D-10 3.02D-07 1.21D-08 3688.1
Total DFT energy = -880.581563444913
One electron energy = -2296.655624985125
Coulomb energy = 951.680985985768
Exchange-Corr. energy = -85.326060212000
Nuclear repulsion energy = 549.719135766444
Numeric. integr. density = 80.000005817805
Total iterative time = 49.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.015708D+02
MO Center= -2.0D+00, -2.3D+00, 1.8D-02, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.653933 7 Cl s 175 0.411634 7 Cl s
Vector 2 Occ=2.000000D+00 E=-1.919201D+01
MO Center= 2.8D+00, 1.7D+00, 3.6D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.552680 10 O s 271 0.463342 10 O s
279 0.034580 10 O s 72 -0.025023 3 C s
Vector 3 Occ=2.000000D+00 E=-1.912898D+01
MO Center= 2.9D+00, -3.1D-01, -4.9D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.552661 9 O s 242 0.463366 9 O s
250 0.039318 9 O s
Vector 4 Occ=2.000000D+00 E=-1.032618D+01
MO Center= 2.2D+00, 6.0D-01, -8.2D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.565295 8 C s 213 0.453032 8 C s
221 0.065743 8 C s 72 -0.043671 3 C s
217 0.031723 8 C s
Vector 5 Occ=2.000000D+00 E=-1.026626D+01
MO Center= -1.3D+00, -7.7D-01, 7.7D-03, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565247 5 C s 118 0.452800 5 C s
126 0.050536 5 C s 130 -0.043179 5 C s
122 0.036226 5 C s 72 0.031053 3 C s
Vector 6 Occ=2.000000D+00 E=-1.022813D+01
MO Center= 7.4D-01, 5.7D-01, -2.9D-02, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564660 3 C s 60 0.452180 3 C s
72 -0.056857 3 C s 68 0.052228 3 C s
64 0.035960 3 C s 14 0.026522 1 C s
225 0.026113 8 C s
Vector 7 Occ=2.000000D+00 E=-1.022065D+01
MO Center= -5.9D-02, 1.7D+00, -3.4D-03, r^2= 4.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.562736 2 C s 31 0.450753 2 C s
1 0.047657 1 C s 39 0.043866 2 C s
35 0.040296 2 C s 2 0.038264 1 C s
130 -0.032265 5 C s
Vector 8 Occ=2.000000D+00 E=-1.021825D+01
MO Center= -2.0D+00, 4.5D-01, 4.1D-02, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.546353 6 C s 147 0.437731 6 C s
1 0.143480 1 C s 2 0.115040 1 C s
155 0.052845 6 C s 72 -0.035981 3 C s
151 0.035240 6 C s
Vector 9 Occ=2.000000D+00 E=-1.021705D+01
MO Center= -1.5D+00, 1.5D+00, 3.1D-02, r^2= 1.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.544550 1 C s 2 0.436275 1 C s
146 -0.144465 6 C s 147 -0.115668 6 C s
10 0.051753 1 C s 30 -0.045094 2 C s
14 -0.037144 1 C s 72 0.036773 3 C s
31 -0.036059 2 C s 6 0.034772 1 C s
Vector 10 Occ=2.000000D+00 E=-1.021531D+01
MO Center= 1.3D-01, -6.8D-01, -3.7D-02, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564998 4 C s 89 0.452581 4 C s
97 0.043642 4 C s 93 0.039045 4 C s
14 -0.033227 1 C s
Vector 11 Occ=2.000000D+00 E=-9.485114D+00
MO Center= -2.0D+00, -2.3D+00, 1.8D-02, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.612123 7 Cl s 177 0.500742 7 Cl s
176 -0.327278 7 Cl s 175 -0.121773 7 Cl s
Vector 12 Occ=2.000000D+00 E=-7.249589D+00
MO Center= -2.0D+00, -2.3D+00, 1.8D-02, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 1.109309 7 Cl py 181 0.539338 7 Cl px
185 0.299991 7 Cl py 184 0.145853 7 Cl px
188 0.047512 7 Cl py
Vector 13 Occ=2.000000D+00 E=-7.239941D+00
MO Center= -2.0D+00, -2.3D+00, 1.8D-02, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.233198 7 Cl pz 186 0.333357 7 Cl pz
189 0.052121 7 Cl pz 181 0.041566 7 Cl px
Vector 14 Occ=2.000000D+00 E=-7.239519D+00
MO Center= -2.0D+00, -2.3D+00, 1.8D-02, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 1.109002 7 Cl px 182 -0.539481 7 Cl py
184 0.299790 7 Cl px 185 -0.145834 7 Cl py
187 0.046782 7 Cl px 183 -0.042504 7 Cl pz
Vector 15 Occ=2.000000D+00 E=-1.122417D+00
MO Center= 2.6D+00, 1.1D+00, 1.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 0.416246 10 O s 279 0.259175 10 O s
246 0.250916 9 O s 217 0.219281 8 C s
250 0.139710 9 O s 271 -0.139787 10 O s
213 -0.096345 8 C s 221 0.092617 8 C s
270 -0.090687 10 O s 242 -0.085217 9 O s
Vector 16 Occ=2.000000D+00 E=-1.041891D+00
MO Center= 2.7D+00, 5.3D-01, -1.2D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 0.411783 9 O s 275 -0.317485 10 O s
250 0.285704 9 O s 279 -0.199374 10 O s
242 -0.141381 9 O s 219 -0.119361 8 C py
271 0.106293 10 O s 217 0.103499 8 C s
215 -0.100291 8 C py 241 -0.091810 9 O s
Vector 17 Occ=2.000000D+00 E=-9.202290D-01
MO Center= -1.1D+00, -4.4D-01, 5.9D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.321231 7 Cl s 122 0.267690 5 C s
93 0.195894 4 C s 151 0.191097 6 C s
178 -0.182383 7 Cl s 35 0.147400 2 C s
64 0.141406 3 C s 6 0.137627 1 C s
180 0.122497 7 Cl s 126 0.103251 5 C s
Vector 18 Occ=2.000000D+00 E=-8.670734D-01
MO Center= -1.0D+00, -5.5D-01, 6.4D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.479176 7 Cl s 178 -0.270214 7 Cl s
35 -0.206104 2 C s 64 -0.203663 3 C s
180 0.198001 7 Cl s 6 -0.166737 1 C s
177 -0.149731 7 Cl s 196 0.139214 7 Cl s
122 0.083615 5 C s 43 -0.081481 2 C s
Vector 19 Occ=2.000000D+00 E=-7.993817D-01
MO Center= -5.6D-01, 5.3D-01, 1.5D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.264015 6 C s 64 -0.257197 3 C s
6 0.253534 1 C s 93 -0.211015 4 C s
155 0.102684 6 C s 147 -0.098831 6 C s
60 0.095731 3 C s 2 -0.092684 1 C s
68 -0.089538 3 C s 217 -0.089627 8 C s
Vector 20 Occ=2.000000D+00 E=-7.682320D-01
MO Center= -7.6D-01, 6.1D-03, 1.7D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.342154 7 Cl s 35 0.271848 2 C s
122 -0.230631 5 C s 93 -0.210219 4 C s
178 -0.190397 7 Cl s 180 0.155560 7 Cl s
151 -0.123638 6 C s 6 0.114975 1 C s
196 0.109878 7 Cl s 177 -0.105444 7 Cl s
Vector 21 Occ=2.000000D+00 E=-6.794525D-01
MO Center= 3.1D-01, 5.9D-01, 3.8D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.249805 8 C s 151 0.226449 6 C s
93 -0.170011 4 C s 64 0.154735 3 C s
246 -0.126986 9 O s 35 -0.120221 2 C s
250 -0.120554 9 O s 123 -0.109324 5 C px
65 0.105856 3 C px 277 -0.102093 10 O py
Vector 22 Occ=2.000000D+00 E=-6.410247D-01
MO Center= -6.0D-01, 6.2D-01, 1.6D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.244461 1 C s 122 -0.197763 5 C s
35 -0.184186 2 C s 93 0.170909 4 C s
153 0.140854 6 C py 179 0.130328 7 Cl s
66 -0.122117 3 C py 300 0.106034 11 H s
149 0.099969 6 C py 10 0.097089 1 C s
Vector 23 Occ=2.000000D+00 E=-6.326603D-01
MO Center= 1.8D+00, 1.2D+00, 2.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.251958 10 O py 273 0.172042 10 O py
281 0.163064 10 O py 72 -0.162000 3 C s
340 0.151328 15 H s 217 -0.141921 8 C s
278 0.130017 10 O pz 122 -0.128105 5 C s
339 0.126948 15 H s 218 -0.115769 8 C px
Vector 24 Occ=2.000000D+00 E=-5.756665D-01
MO Center= 1.5D-02, 5.3D-01, 5.6D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.160361 3 C px 179 -0.152038 7 Cl s
37 0.146541 2 C py 122 0.136828 5 C s
217 0.132606 8 C s 95 -0.123569 4 C py
310 0.122109 12 H s 64 -0.113920 3 C s
61 0.110655 3 C px 180 -0.110306 7 Cl s
Vector 25 Occ=2.000000D+00 E=-5.270622D-01
MO Center= -5.0D-01, 4.7D-01, 1.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.178097 6 C px 330 -0.150274 14 H s
217 0.136141 8 C s 148 0.126900 6 C px
6 0.125105 1 C s 122 0.125031 5 C s
329 -0.123533 14 H s 93 -0.114649 4 C s
151 -0.109508 6 C s 35 -0.101257 2 C s
Vector 26 Occ=2.000000D+00 E=-5.114059D-01
MO Center= -3.3D-01, 4.5D-01, -7.5D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.170815 6 C py 66 0.167598 3 C py
123 0.161938 5 C px 36 0.150253 2 C px
7 -0.144469 1 C px 94 -0.142442 4 C px
62 0.118198 3 C py 149 0.118448 6 C py
119 0.114414 5 C px 32 0.105932 2 C px
Vector 27 Occ=2.000000D+00 E=-4.789120D-01
MO Center= -8.5D-01, 2.5D-01, 1.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.202942 7 Cl py 8 0.151368 1 C py
64 0.151663 3 C s 182 -0.141976 7 Cl py
151 -0.122184 6 C s 180 -0.116586 7 Cl s
300 0.116302 11 H s 124 -0.114011 5 C py
299 0.111170 11 H s 4 0.106353 1 C py
Vector 28 Occ=2.000000D+00 E=-4.722929D-01
MO Center= 2.2D+00, 5.7D-01, -7.0D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.225889 1 C s 220 -0.221334 8 C pz
248 0.156304 9 O py 278 -0.156909 10 O pz
216 -0.149866 8 C pz 250 -0.132731 9 O s
282 -0.130825 10 O pz 277 0.125602 10 O py
72 -0.122360 3 C s 246 -0.119801 9 O s
Vector 29 Occ=2.000000D+00 E=-4.621161D-01
MO Center= -6.6D-01, 6.7D-02, -3.3D-04, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.182101 7 Cl py 95 -0.144872 4 C py
320 0.139518 13 H s 124 -0.137251 5 C py
37 -0.128434 2 C py 182 -0.124364 7 Cl py
300 -0.122468 11 H s 8 -0.120557 1 C py
180 -0.113856 7 Cl s 190 0.111923 7 Cl px
Vector 30 Occ=2.000000D+00 E=-4.613402D-01
MO Center= 2.2D+00, 9.8D-02, -2.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 0.236330 9 O s 246 0.193106 9 O s
219 0.187996 8 C py 14 0.177992 1 C s
249 -0.174760 9 O pz 248 -0.172808 9 O py
278 -0.136517 10 O pz 247 0.135436 9 O px
215 0.130873 8 C py 253 -0.129120 9 O pz
Vector 31 Occ=2.000000D+00 E=-4.219897D-01
MO Center= -2.4D-01, 2.2D-01, 4.9D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.171146 7 Cl pz 125 0.165214 5 C pz
130 -0.144591 5 C s 154 0.126576 6 C pz
276 -0.126205 10 O px 225 -0.124740 8 C s
14 0.122074 1 C s 96 0.113815 4 C pz
183 -0.107078 7 Cl pz 129 0.105738 5 C pz
Vector 32 Occ=2.000000D+00 E=-4.209453D-01
MO Center= 9.9D-03, 7.5D-01, 1.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 -0.214751 10 O px 72 0.210379 3 C s
130 -0.175978 5 C s 280 -0.166727 10 O px
152 -0.149139 6 C px 272 -0.148916 10 O px
279 -0.144984 10 O s 36 -0.117331 2 C px
192 -0.114748 7 Cl pz 125 -0.112134 5 C pz
Vector 33 Occ=2.000000D+00 E=-3.972530D-01
MO Center= 7.2D-01, 4.5D-01, 4.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 0.200300 10 O px 130 0.168676 5 C s
218 -0.160067 8 C px 72 -0.158254 3 C s
280 0.158239 10 O px 279 0.150001 10 O s
225 0.146921 8 C s 248 -0.147585 9 O py
272 0.139897 10 O px 94 -0.137692 4 C px
Vector 34 Occ=2.000000D+00 E=-3.931526D-01
MO Center= -5.9D-01, 2.6D-01, -6.8D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.177993 3 C py 95 -0.166636 4 C py
191 -0.150929 7 Cl py 37 -0.147067 2 C py
153 -0.145107 6 C py 8 0.138250 1 C py
190 -0.130921 7 Cl px 62 0.125311 3 C py
124 0.124796 5 C py 300 0.119789 11 H s
Vector 35 Occ=2.000000D+00 E=-3.599632D-01
MO Center= -9.8D-01, -6.2D-01, 3.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.405174 7 Cl pz 183 -0.250930 7 Cl pz
195 0.246024 7 Cl pz 189 0.188096 7 Cl pz
72 0.172343 3 C s 38 -0.158883 2 C pz
67 -0.128106 3 C pz 9 -0.121305 1 C pz
42 -0.119122 2 C pz 34 -0.104222 2 C pz
Vector 36 Occ=2.000000D+00 E=-3.415603D-01
MO Center= 2.5D+00, 7.6D-01, -3.0D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.798058 3 C s 14 -0.491815 1 C s
130 -0.299949 5 C s 44 -0.298071 2 C px
278 0.278981 10 O pz 249 -0.261235 9 O pz
282 0.255003 10 O pz 253 -0.219338 9 O pz
274 0.190753 10 O pz 102 -0.180736 4 C px
Vector 37 Occ=2.000000D+00 E=-3.328947D-01
MO Center= -1.9D+00, -2.1D+00, 1.3D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.486487 7 Cl px 193 0.327754 7 Cl px
181 -0.304538 7 Cl px 191 -0.241593 7 Cl py
187 0.232047 7 Cl px 14 -0.226255 1 C s
194 -0.162601 7 Cl py 182 0.151478 7 Cl py
97 -0.123977 4 C s 155 0.116860 6 C s
Vector 38 Occ=2.000000D+00 E=-3.034749D-01
MO Center= 1.5D+00, 1.9D-01, -2.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.265600 9 O px 251 0.240758 9 O px
243 0.183805 9 O px 248 0.175598 9 O py
252 0.152898 9 O py 72 0.150132 3 C s
130 -0.148551 5 C s 244 0.122310 9 O py
9 -0.119037 1 C pz 154 -0.118994 6 C pz
Vector 39 Occ=2.000000D+00 E=-2.907089D-01
MO Center= 6.6D-01, 2.6D-01, -1.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.215669 9 O px 251 0.196473 9 O px
67 -0.173534 3 C pz 154 0.162880 6 C pz
96 -0.157309 4 C pz 9 0.151928 1 C pz
243 0.149309 9 O px 71 -0.134806 3 C pz
249 0.135098 9 O pz 158 0.133964 6 C pz
Vector 40 Occ=2.000000D+00 E=-2.776212D-01
MO Center= -1.0D+00, -3.7D-01, 9.8D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.324187 7 Cl pz 195 0.235182 7 Cl pz
125 -0.200778 5 C pz 38 0.198231 2 C pz
183 -0.197574 7 Cl pz 42 0.176135 2 C pz
129 -0.167214 5 C pz 189 0.151921 7 Cl pz
96 -0.145045 4 C pz 34 0.131097 2 C pz
Vector 41 Occ=0.000000D+00 E=-7.819577D-02
MO Center= 2.4D-01, 4.5D-01, -3.6D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.387707 3 C pz 162 0.289224 6 C pz
158 0.278936 6 C pz 71 0.252043 3 C pz
46 -0.227840 2 C pz 224 0.209049 8 C pz
154 0.202706 6 C pz 67 0.194023 3 C pz
104 -0.188908 4 C pz 42 -0.182064 2 C pz
Vector 42 Occ=0.000000D+00 E=-5.177838D-02
MO Center= -6.1D-01, 4.8D-01, 4.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -0.437921 2 C pz 17 0.424703 1 C pz
133 -0.384212 5 C pz 104 0.334956 4 C pz
13 0.316984 1 C pz 129 -0.315796 5 C pz
42 -0.296947 2 C pz 100 0.298004 4 C pz
341 -0.240151 15 H s 283 0.228096 10 O s
Vector 43 Occ=0.000000D+00 E=-2.694756D-02
MO Center= 9.3D-02, 2.7D+00, 4.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 -1.544142 11 H s 225 1.483606 8 C s
312 -1.362029 12 H s 43 1.216943 2 C s
132 1.194986 5 C py 73 -1.096247 3 C px
15 -1.080404 1 C px 72 -0.924562 3 C s
130 0.879220 5 C s 196 0.802457 7 Cl s
Vector 44 Occ=0.000000D+00 E=-6.439373D-03
MO Center= -1.5D+00, 1.2D+00, 3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.538578 5 C s 332 -2.070551 14 H s
196 -1.827430 7 Cl s 302 -1.788805 11 H s
160 -1.438048 6 C px 72 -1.427778 3 C s
45 -1.386160 2 C py 312 1.382435 12 H s
16 1.084324 1 C py 342 0.876164 15 H s
Vector 45 Occ=0.000000D+00 E= 6.135083D-05
MO Center= -2.3D+00, -1.6D+00, 3.9D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 5.847118 7 Cl s 132 4.800525 5 C py
72 -2.657360 3 C s 160 -2.192654 6 C px
131 2.148776 5 C px 225 2.084624 8 C s
332 -2.080266 14 H s 198 1.667685 7 Cl py
16 1.434275 1 C py 73 -1.253742 3 C px
Vector 46 Occ=0.000000D+00 E= 9.053001D-03
MO Center= -5.7D-01, 4.6D-01, 2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.540818 5 C s 14 -3.714474 1 C s
72 -3.207210 3 C s 322 -2.933572 13 H s
132 2.338857 5 C py 225 2.349125 8 C s
302 2.328321 11 H s 102 2.034555 4 C px
312 1.885317 12 H s 103 -1.817213 4 C py
Vector 47 Occ=0.000000D+00 E= 1.874742D-02
MO Center= 4.9D-01, 2.9D-01, -1.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.543711 1 C s 130 -2.356960 5 C s
322 1.176147 13 H s 103 1.077092 4 C py
74 -0.885735 3 C py 162 -0.853580 6 C pz
161 -0.810494 6 C py 132 -0.734421 5 C py
302 -0.644283 11 H s 17 0.623746 1 C pz
Vector 48 Occ=0.000000D+00 E= 2.406076D-02
MO Center= -4.6D-01, 7.3D-01, -3.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.520930 3 C s 14 -7.647156 1 C s
103 -3.968102 4 C py 332 3.874769 14 H s
322 -3.555521 13 H s 132 3.474978 5 C py
160 3.331525 6 C px 312 -2.979903 12 H s
15 -2.729222 1 C px 45 2.637853 2 C py
Vector 49 Occ=0.000000D+00 E= 3.215460D-02
MO Center= -9.7D-01, 1.4D+00, 3.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 5.054142 11 H s 312 -4.415881 12 H s
16 -3.462019 1 C py 332 -3.468654 14 H s
15 2.848838 1 C px 45 2.584501 2 C py
103 2.407183 4 C py 160 -2.412254 6 C px
322 2.317784 13 H s 132 -2.051265 5 C py
Vector 50 Occ=0.000000D+00 E= 4.178293D-02
MO Center= -3.2D-01, -1.8D-01, -5.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.986923 3 C s 130 -5.964174 5 C s
132 2.603623 5 C py 15 -2.577982 1 C px
102 -2.577696 4 C px 14 -2.274559 1 C s
196 2.239347 7 Cl s 161 -2.126716 6 C py
322 1.702049 13 H s 73 -1.484658 3 C px
Vector 51 Occ=0.000000D+00 E= 4.596428D-02
MO Center= 1.2D-01, 4.8D-01, 4.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.883908 7 Cl s 312 -4.003300 12 H s
132 3.637553 5 C py 130 -3.436759 5 C s
45 2.685905 2 C py 131 2.417134 5 C px
322 1.948558 13 H s 159 -1.763972 6 C s
302 1.721570 11 H s 44 1.567383 2 C px
Vector 52 Occ=0.000000D+00 E= 6.155066D-02
MO Center= -4.4D-01, -7.0D-02, -3.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.715989 3 C s 312 -3.538511 12 H s
196 -2.902129 7 Cl s 130 -2.842698 5 C s
16 -2.821419 1 C py 45 2.763506 2 C py
302 2.684589 11 H s 132 -2.545524 5 C py
342 2.165532 15 H s 14 -2.114207 1 C s
Vector 53 Occ=0.000000D+00 E= 7.191878D-02
MO Center= 5.5D-01, 8.9D-01, 2.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.028088 3 C s 225 -7.425630 8 C s
132 -5.678371 5 C py 196 -5.514810 7 Cl s
159 4.791908 6 C s 131 -3.684727 5 C px
130 -3.029475 5 C s 302 2.695101 11 H s
226 2.636275 8 C px 74 -2.059811 3 C py
Vector 54 Occ=0.000000D+00 E= 7.355122D-02
MO Center= 2.3D-01, 2.2D-01, 3.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.394531 3 C s 225 -7.314320 8 C s
159 6.399526 6 C s 196 -5.365591 7 Cl s
14 -4.779434 1 C s 132 -3.892842 5 C py
131 -3.462413 5 C px 43 -3.057914 2 C s
226 3.020009 8 C px 15 2.860051 1 C px
Vector 55 Occ=0.000000D+00 E= 7.853565D-02
MO Center= -2.8D-01, -1.9D-01, 4.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.187041 3 C s 225 -10.189845 8 C s
159 9.713448 6 C s 43 -7.764752 2 C s
73 6.193142 3 C px 130 -6.183116 5 C s
16 5.204804 1 C py 102 -4.388627 4 C px
132 4.129491 5 C py 15 3.820310 1 C px
Vector 56 Occ=0.000000D+00 E= 8.383573D-02
MO Center= 1.5D-01, 1.4D+00, 3.2D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 12.499228 8 C s 72 -10.153068 3 C s
43 9.728403 2 C s 14 9.643392 1 C s
159 -8.205525 6 C s 161 -7.289456 6 C py
15 -4.759071 1 C px 312 -4.467685 12 H s
16 -4.020409 1 C py 73 -3.939167 3 C px
Vector 57 Occ=0.000000D+00 E= 9.364731D-02
MO Center= 4.3D-01, 1.8D-01, -1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 15.017463 5 C s 72 -13.633222 3 C s
225 13.399416 8 C s 159 -8.919421 6 C s
14 -6.649302 1 C s 73 -5.607049 3 C px
312 5.301083 12 H s 44 -4.811291 2 C px
102 4.639092 4 C px 45 -4.357174 2 C py
Vector 58 Occ=0.000000D+00 E= 9.756067D-02
MO Center= 1.6D-02, 7.9D-01, -1.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 10.109655 8 C s 72 -8.228014 3 C s
159 -7.738877 6 C s 226 -5.037735 8 C px
16 -4.660002 1 C py 302 4.645146 11 H s
44 -4.353294 2 C px 131 3.912452 5 C px
161 -3.212454 6 C py 101 -3.060043 4 C s
Vector 59 Occ=0.000000D+00 E= 1.014891D-01
MO Center= -1.8D+00, 1.9D+00, 1.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 -8.120066 11 H s 16 7.421700 1 C py
132 6.032699 5 C py 130 5.987916 5 C s
14 -5.793027 1 C s 225 5.588469 8 C s
74 5.072461 3 C py 73 -4.956129 3 C px
15 -4.696518 1 C px 44 -4.039812 2 C px
Vector 60 Occ=0.000000D+00 E= 1.102455D-01
MO Center= -4.8D-01, 1.4D+00, -2.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.613873 3 C s 130 -19.860295 5 C s
225 -9.027005 8 C s 312 -8.509994 12 H s
196 7.903204 7 Cl s 45 7.443433 2 C py
160 6.817924 6 C px 132 5.788041 5 C py
332 5.416543 14 H s 159 5.270532 6 C s
Vector 61 Occ=0.000000D+00 E= 1.117392D-01
MO Center= -8.0D-01, -1.4D-01, -5.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.927841 3 C s 130 -12.094171 5 C s
225 -8.746255 8 C s 159 5.330480 6 C s
160 4.565560 6 C px 332 4.316966 14 H s
226 3.224253 8 C px 103 -2.881042 4 C py
73 2.752535 3 C px 43 -2.500797 2 C s
Vector 62 Occ=0.000000D+00 E= 1.183863D-01
MO Center= -6.9D-01, 2.4D-02, 1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.282464 1 C s 225 -4.139979 8 C s
196 -3.717425 7 Cl s 132 -3.507924 5 C py
159 3.175064 6 C s 162 2.897057 6 C pz
73 2.772138 3 C px 15 2.450537 1 C px
44 2.285685 2 C px 17 -2.223042 1 C pz
Vector 63 Occ=0.000000D+00 E= 1.212707D-01
MO Center= -2.4D+00, -2.5D-02, -3.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 33.378778 1 C s 72 -20.713933 3 C s
130 -15.417172 5 C s 131 11.315590 5 C px
160 -10.802868 6 C px 161 -9.739992 6 C py
332 -9.533122 14 H s 44 8.814739 2 C px
15 7.697604 1 C px 196 7.493889 7 Cl s
Vector 64 Occ=0.000000D+00 E= 1.224009D-01
MO Center= -2.1D-01, -5.2D-01, 1.6D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.378931 3 C s 196 7.720702 7 Cl s
14 -7.553320 1 C s 132 7.163660 5 C py
225 6.849301 8 C s 130 -5.864955 5 C s
44 -5.720658 2 C px 159 -5.049872 6 C s
103 -4.565017 4 C py 73 -3.946562 3 C px
Vector 65 Occ=0.000000D+00 E= 1.250702D-01
MO Center= -7.3D-01, -3.8D-01, -5.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.290102 5 C s 225 5.107726 8 C s
14 -4.693599 1 C s 160 -4.009790 6 C px
72 -3.923703 3 C s 159 -2.467450 6 C s
332 -2.337687 14 H s 75 -2.255683 3 C pz
44 -2.217742 2 C px 228 1.875445 8 C pz
Vector 66 Occ=0.000000D+00 E= 1.279508D-01
MO Center= -4.7D-01, -4.0D-01, 3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 5.431265 4 C py 14 -4.623554 1 C s
130 4.060071 5 C s 322 3.675500 13 H s
225 -3.236562 8 C s 75 3.003722 3 C pz
196 -2.920177 7 Cl s 161 2.903636 6 C py
132 -2.776868 5 C py 43 -2.679939 2 C s
Vector 67 Occ=0.000000D+00 E= 1.325363D-01
MO Center= 4.1D-01, -1.2D+00, -8.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.664595 1 C s 103 11.707919 4 C py
72 -11.502683 3 C s 322 11.014827 13 H s
130 -10.731430 5 C s 132 -7.945298 5 C py
225 -6.436273 8 C s 44 6.046646 2 C px
74 -6.033733 3 C py 73 5.937848 3 C px
Vector 68 Occ=0.000000D+00 E= 1.468128D-01
MO Center= 5.8D-01, 6.1D-01, -2.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.838123 5 C s 312 9.051142 12 H s
16 8.171172 1 C py 45 -7.683441 2 C py
43 -7.267960 2 C s 161 6.891517 6 C py
302 -5.858698 11 H s 14 -5.071823 1 C s
72 -4.866520 3 C s 227 4.879339 8 C py
Vector 69 Occ=0.000000D+00 E= 1.561645D-01
MO Center= -1.2D-01, 4.7D-01, 6.3D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.216497 5 C s 72 -21.491355 3 C s
15 10.348035 1 C px 103 7.885404 4 C py
161 7.293508 6 C py 196 -6.898479 7 Cl s
302 5.574349 11 H s 160 -5.477726 6 C px
73 4.809595 3 C px 102 4.816309 4 C px
Vector 70 Occ=0.000000D+00 E= 1.594267D-01
MO Center= -3.7D-01, 1.5D-01, 1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.784105 3 C s 225 -15.315496 8 C s
159 11.796370 6 C s 14 -9.515115 1 C s
161 8.976892 6 C py 15 8.433717 1 C px
43 -5.620623 2 C s 302 5.406262 11 H s
226 5.150511 8 C px 312 -4.522607 12 H s
Vector 71 Occ=0.000000D+00 E= 1.629574D-01
MO Center= -1.2D-01, 1.1D+00, 2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.556662 5 C s 16 14.368808 1 C py
14 -12.453700 1 C s 43 -10.186435 2 C s
45 -9.168549 2 C py 161 9.098850 6 C py
159 8.477818 6 C s 102 8.022207 4 C px
225 -7.119257 8 C s 302 -6.264482 11 H s
Vector 72 Occ=0.000000D+00 E= 1.715799D-01
MO Center= -7.1D-01, 1.4D-01, -1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -27.846817 5 C s 14 26.160738 1 C s
225 -17.015402 8 C s 161 -11.641061 6 C py
159 11.388420 6 C s 44 10.354806 2 C px
73 8.012020 3 C px 131 7.835992 5 C px
196 7.087310 7 Cl s 43 -6.034045 2 C s
Vector 73 Occ=0.000000D+00 E= 1.772557D-01
MO Center= -1.8D-01, 7.5D-01, -4.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 33.333497 5 C s 72 -18.024432 3 C s
161 11.352618 6 C py 14 -10.193156 1 C s
102 10.119530 4 C px 15 9.883588 1 C px
16 7.655530 1 C py 75 6.952970 3 C pz
159 6.118818 6 C s 46 -6.009792 2 C pz
Vector 74 Occ=0.000000D+00 E= 1.813853D-01
MO Center= -3.9D-01, -4.2D-02, 1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.326250 5 C s 72 -19.140437 3 C s
133 7.607911 5 C pz 161 7.505082 6 C py
102 6.940539 4 C px 14 -6.043235 1 C s
16 5.205536 1 C py 15 4.876752 1 C px
162 -4.750953 6 C pz 74 4.592578 3 C py
Vector 75 Occ=0.000000D+00 E= 1.930075D-01
MO Center= -2.9D-01, 1.2D+00, 2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 54.157981 3 C s 14 -38.560155 1 C s
130 -18.434699 5 C s 44 -15.774200 2 C px
102 -13.978975 4 C px 132 13.767267 5 C py
103 -12.091832 4 C py 45 9.822098 2 C py
196 9.500691 7 Cl s 15 -6.876516 1 C px
Vector 76 Occ=0.000000D+00 E= 1.981219D-01
MO Center= -4.3D-02, 4.6D-01, -3.2D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 60.194577 3 C s 14 -34.943577 1 C s
131 -19.330667 5 C px 196 -17.017939 7 Cl s
225 -16.944160 8 C s 130 -12.276966 5 C s
44 -11.553584 2 C px 159 9.461362 6 C s
160 8.947521 6 C px 132 -8.670803 5 C py
Vector 77 Occ=0.000000D+00 E= 2.005472D-01
MO Center= -3.8D-01, 2.9D-01, 4.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 45.445016 1 C s 130 -27.949216 5 C s
132 -24.385230 5 C py 196 -17.340353 7 Cl s
225 -15.737470 8 C s 73 15.157912 3 C px
74 -11.797686 3 C py 161 -10.881363 6 C py
159 9.691003 6 C s 16 -9.231816 1 C py
Vector 78 Occ=0.000000D+00 E= 2.076999D-01
MO Center= 1.2D+00, 7.5D-01, 7.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.525066 1 C s 43 14.901979 2 C s
159 -12.319202 6 C s 225 12.376540 8 C s
161 -12.052037 6 C py 130 -10.933689 5 C s
15 -9.671406 1 C px 16 -8.972363 1 C py
72 -8.292979 3 C s 45 6.350659 2 C py
Vector 79 Occ=0.000000D+00 E= 2.152095D-01
MO Center= -7.2D-01, 6.8D-01, -5.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.637434 3 C s 130 -31.882919 5 C s
159 -24.941731 6 C s 15 -24.809786 1 C px
43 24.772783 2 C s 73 -21.758253 3 C px
225 16.297824 8 C s 161 -14.166396 6 C py
45 13.562351 2 C py 16 -12.950586 1 C py
Vector 80 Occ=0.000000D+00 E= 2.362317D-01
MO Center= 6.0D-01, 1.2D+00, -1.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 53.603476 8 C s 72 -47.844792 3 C s
159 -45.570819 6 C s 43 24.431110 2 C s
73 -20.879920 3 C px 16 -16.306304 1 C py
44 -15.882887 2 C px 15 -13.719047 1 C px
130 12.905244 5 C s 226 -12.821666 8 C px
Vector 81 Occ=0.000000D+00 E= 2.436379D-01
MO Center= -7.7D-01, 2.8D-01, 6.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.614293 1 C s 72 -22.354824 3 C s
43 22.098362 2 C s 161 -20.972909 6 C py
196 -19.927940 7 Cl s 225 16.449639 8 C s
159 -13.921380 6 C s 132 -12.771601 5 C py
16 -10.783303 1 C py 15 -10.223734 1 C px
Vector 82 Occ=0.000000D+00 E= 2.469676D-01
MO Center= 4.0D-02, 2.5D-01, -8.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 44.068466 8 C s 130 40.232589 5 C s
159 -34.354316 6 C s 72 -33.067656 3 C s
73 -23.113299 3 C px 43 21.134679 2 C s
14 -18.688520 1 C s 196 -17.080494 7 Cl s
44 -15.783641 2 C px 15 -15.096706 1 C px
Vector 83 Occ=0.000000D+00 E= 2.539733D-01
MO Center= -2.2D-01, 3.2D-01, 1.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 22.901783 8 C s 159 -20.025843 6 C s
130 -15.999744 5 C s 161 -15.820114 6 C py
14 14.686716 1 C s 72 -14.049614 3 C s
43 13.032519 2 C s 15 -12.875625 1 C px
131 10.051607 5 C px 132 7.133011 5 C py
Vector 84 Occ=0.000000D+00 E= 2.611935D-01
MO Center= -1.3D-01, 8.0D-02, -1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 38.921423 5 C s 72 -24.430678 3 C s
15 13.168422 1 C px 161 11.683136 6 C py
14 -10.995523 1 C s 102 10.288799 4 C px
160 -8.961527 6 C px 159 8.040682 6 C s
16 7.017034 1 C py 43 -7.008862 2 C s
Vector 85 Occ=0.000000D+00 E= 2.638425D-01
MO Center= -1.2D-01, 7.6D-01, -2.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 47.905097 3 C s 14 -30.888739 1 C s
130 -17.894872 5 C s 103 -15.119050 4 C py
45 14.958473 2 C py 44 -14.263493 2 C px
15 -13.555010 1 C px 131 -12.015503 5 C px
16 -11.434135 1 C py 43 11.118604 2 C s
Vector 86 Occ=0.000000D+00 E= 2.720730D-01
MO Center= 1.8D+00, 8.6D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -24.166088 8 C s 14 23.458384 1 C s
159 22.686764 6 C s 44 18.073719 2 C px
73 17.897143 3 C px 43 -16.782574 2 C s
72 -16.283299 3 C s 15 15.587604 1 C px
196 10.635981 7 Cl s 131 7.110058 5 C px
Vector 87 Occ=0.000000D+00 E= 2.849698D-01
MO Center= 2.2D+00, 4.7D-02, -7.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.263027 6 C s 15 11.743472 1 C px
225 -11.468682 8 C s 44 9.114970 2 C px
43 -7.738181 2 C s 73 6.741635 3 C px
161 6.647526 6 C py 196 6.659487 7 Cl s
72 -6.397461 3 C s 130 6.127053 5 C s
Vector 88 Occ=0.000000D+00 E= 2.932121D-01
MO Center= 4.1D-01, 7.2D-01, 8.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -50.539183 3 C s 14 47.097631 1 C s
44 16.407230 2 C px 131 14.164159 5 C px
103 12.792366 4 C py 161 -10.203799 6 C py
160 -9.899498 6 C px 74 -9.286114 3 C py
102 9.116817 4 C px 15 8.289584 1 C px
Vector 89 Occ=0.000000D+00 E= 2.967943D-01
MO Center= 1.7D+00, 1.0D+00, 6.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.668839 1 C py 72 -12.421227 3 C s
45 -11.129664 2 C py 225 -10.971293 8 C s
130 10.022205 5 C s 14 9.708463 1 C s
44 8.766012 2 C px 159 8.255444 6 C s
43 -7.231784 2 C s 302 -7.099096 11 H s
Vector 90 Occ=0.000000D+00 E= 3.055225D-01
MO Center= 2.5D+00, 8.5D-01, -2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.411850 3 C s 130 -15.044174 5 C s
14 -14.037815 1 C s 45 10.023618 2 C py
44 -8.133916 2 C px 131 -7.621331 5 C px
160 7.156986 6 C px 74 -6.672392 3 C py
227 6.428372 8 C py 15 -6.151391 1 C px
Vector 91 Occ=0.000000D+00 E= 3.105400D-01
MO Center= 1.6D+00, 1.2D-01, -2.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 22.125483 5 C s 72 -18.020485 3 C s
73 -8.922391 3 C px 16 8.589095 1 C py
102 7.234213 4 C px 45 -6.182387 2 C py
196 -4.866842 7 Cl s 302 -4.776645 11 H s
44 4.540175 2 C px 103 4.511076 4 C py
Vector 92 Occ=0.000000D+00 E= 3.149569D-01
MO Center= 2.0D-02, 2.9D-01, 2.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 22.018039 8 C s 44 -17.301234 2 C px
159 -16.768214 6 C s 43 13.574217 2 C s
14 -13.296077 1 C s 73 -11.999314 3 C px
103 -12.055338 4 C py 196 -11.361578 7 Cl s
72 7.746795 3 C s 160 -7.767679 6 C px
Vector 93 Occ=0.000000D+00 E= 3.236006D-01
MO Center= 9.7D-02, 1.6D-01, -2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 23.423321 5 C s 225 -16.624956 8 C s
72 -15.300731 3 C s 43 -14.255067 2 C s
159 13.988713 6 C s 102 13.304395 4 C px
44 13.130238 2 C px 16 12.430910 1 C py
160 10.736694 6 C px 161 10.420388 6 C py
Vector 94 Occ=0.000000D+00 E= 3.361941D-01
MO Center= 1.4D+00, 1.2D+00, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.477481 3 C s 130 -17.174199 5 C s
73 11.916988 3 C px 159 11.925893 6 C s
225 -11.576942 8 C s 283 -11.047515 10 O s
102 -9.052277 4 C px 16 8.973571 1 C py
132 8.811907 5 C py 160 8.690808 6 C px
Vector 95 Occ=0.000000D+00 E= 3.451436D-01
MO Center= 6.4D-01, -1.0D-01, -4.2D-05, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 28.625517 1 C s 130 -24.906910 5 C s
225 -19.379233 8 C s 73 15.459139 3 C px
159 14.672804 6 C s 102 -13.157239 4 C px
15 11.949422 1 C px 44 11.139351 2 C px
131 10.881167 5 C px 74 -10.139135 3 C py
Vector 96 Occ=0.000000D+00 E= 3.633391D-01
MO Center= 9.9D-01, 2.1D-02, -1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.046234 6 C s 43 -7.258117 2 C s
15 6.658992 1 C px 73 6.414653 3 C px
225 -6.429219 8 C s 161 5.845371 6 C py
283 -5.798588 10 O s 254 5.613442 9 O s
102 -5.559208 4 C px 39 -5.376824 2 C s
Vector 97 Occ=0.000000D+00 E= 3.832946D-01
MO Center= 3.0D-01, -2.4D-01, -4.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.193757 3 C s 130 -18.467704 5 C s
15 -11.657876 1 C px 14 -9.864791 1 C s
44 -8.073468 2 C px 102 -8.079217 4 C px
103 -7.383030 4 C py 43 6.875275 2 C s
159 -5.530694 6 C s 73 -5.439694 3 C px
Vector 98 Occ=0.000000D+00 E= 3.999713D-01
MO Center= -2.8D-01, 7.3D-01, 1.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.457996 1 C s 73 11.405242 3 C px
159 7.108486 6 C s 72 -6.692067 3 C s
132 -6.542705 5 C py 225 -6.566526 8 C s
283 -6.542170 10 O s 39 5.846739 2 C s
15 5.686558 1 C px 44 4.434268 2 C px
Vector 99 Occ=0.000000D+00 E= 4.077878D-01
MO Center= -6.6D-01, -5.2D-01, 6.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.280746 3 C s 130 -15.114893 5 C s
225 -13.687160 8 C s 159 9.538095 6 C s
102 -7.537768 4 C px 73 5.602543 3 C px
39 -4.480338 2 C s 43 -4.110218 2 C s
227 -3.768070 8 C py 103 -3.655883 4 C py
Vector 100 Occ=0.000000D+00 E= 4.143977D-01
MO Center= 4.5D-02, -1.4D-01, -8.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.318862 3 C s 130 -18.215535 5 C s
102 -6.618583 4 C px 225 -4.841287 8 C s
16 -4.554751 1 C py 45 4.400441 2 C py
126 4.003300 5 C s 97 3.610167 4 C s
10 -3.338596 1 C s 68 3.326062 3 C s
Vector 101 Occ=0.000000D+00 E= 4.161042D-01
MO Center= -9.1D-01, -1.1D+00, -2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 4.958119 9 O s 74 4.845430 3 C py
130 4.800318 5 C s 16 4.700632 1 C py
126 -4.652558 5 C s 102 -4.340286 4 C px
221 -3.588482 8 C s 14 -3.039628 1 C s
39 2.901098 2 C s 132 2.852729 5 C py
Vector 102 Occ=0.000000D+00 E= 4.273102D-01
MO Center= -7.5D-01, -5.8D-02, -1.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -16.701332 3 C s 14 16.125600 1 C s
225 13.438328 8 C s 43 10.069113 2 C s
159 -9.736846 6 C s 161 -8.011311 6 C py
16 -6.426704 1 C py 160 -6.054392 6 C px
97 5.209150 4 C s 332 -4.554663 14 H s
Vector 103 Occ=0.000000D+00 E= 4.377677D-01
MO Center= -5.3D-01, -6.7D-01, -9.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.909495 3 C s 159 6.294690 6 C s
102 -6.001003 4 C px 103 -5.169302 4 C py
73 4.920651 3 C px 225 -4.525753 8 C s
196 -4.486285 7 Cl s 227 -3.580726 8 C py
70 3.453085 3 C py 130 -3.190675 5 C s
Vector 104 Occ=0.000000D+00 E= 4.416697D-01
MO Center= -1.4D+00, -1.3D+00, -2.3D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.744593 3 C s 130 -4.612670 5 C s
44 -3.102047 2 C px 14 -3.084276 1 C s
126 3.014046 5 C s 254 -2.853307 9 O s
10 2.507905 1 C s 103 -2.233133 4 C py
45 2.117969 2 C py 131 -1.987332 5 C px
Vector 105 Occ=0.000000D+00 E= 4.441907D-01
MO Center= -1.4D+00, -1.3D+00, 1.1D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.067396 3 C s 225 -10.072880 8 C s
159 9.547917 6 C s 43 -7.669579 2 C s
73 7.291545 3 C px 14 -4.511811 1 C s
161 4.428794 6 C py 15 3.910751 1 C px
103 -3.842136 4 C py 102 -3.578279 4 C px
Vector 106 Occ=0.000000D+00 E= 4.549718D-01
MO Center= -7.2D-01, 8.6D-01, 6.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.774241 3 C s 73 -13.657363 3 C px
43 11.673954 2 C s 159 -11.087244 6 C s
14 -10.144650 1 C s 15 -7.393665 1 C px
225 7.309054 8 C s 45 7.102123 2 C py
130 -6.072919 5 C s 39 -6.021901 2 C s
Vector 107 Occ=0.000000D+00 E= 4.635379D-01
MO Center= -6.4D-01, -8.0D-01, 1.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.045295 5 C s 72 -15.429392 3 C s
97 11.137623 4 C s 196 -9.943048 7 Cl s
14 -8.901538 1 C s 132 -8.535969 5 C py
161 8.361495 6 C py 131 -7.246130 5 C px
102 7.165413 4 C px 103 7.200289 4 C py
Vector 108 Occ=0.000000D+00 E= 4.721547D-01
MO Center= -8.8D-01, 1.6D-01, -3.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.211864 3 C s 130 -17.435038 5 C s
225 -9.268482 8 C s 102 -7.643753 4 C px
14 -7.569691 1 C s 159 7.541318 6 C s
155 -6.464322 6 C s 103 -5.749041 4 C py
196 5.531245 7 Cl s 10 5.319229 1 C s
Vector 109 Occ=0.000000D+00 E= 4.833719D-01
MO Center= -1.2D+00, -1.2D-01, 1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 17.421468 5 C s 72 -9.201253 3 C s
132 9.148796 5 C py 14 -8.067640 1 C s
196 8.079070 7 Cl s 15 7.297278 1 C px
159 7.061236 6 C s 161 7.002994 6 C py
10 6.842464 1 C s 43 -6.387175 2 C s
Vector 110 Occ=0.000000D+00 E= 4.881336D-01
MO Center= -4.4D-01, -1.3D-01, 1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.299175 1 C s 130 -6.026544 5 C s
102 -5.276270 4 C px 10 -4.619399 1 C s
73 4.441828 3 C px 97 4.003405 4 C s
321 3.805703 13 H s 99 3.392626 4 C py
40 -3.370561 2 C px 45 -3.317991 2 C py
Vector 111 Occ=0.000000D+00 E= 4.970841D-01
MO Center= 1.7D-01, 6.5D-01, 3.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.438187 3 C s 225 -18.292661 8 C s
159 15.314537 6 C s 221 -14.813266 8 C s
43 -11.469896 2 C s 130 -11.024180 5 C s
73 8.003631 3 C px 16 7.341610 1 C py
39 6.179630 2 C s 102 -5.941064 4 C px
Vector 112 Occ=0.000000D+00 E= 5.033346D-01
MO Center= -6.8D-01, 1.1D+00, 1.0D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.573341 3 C s 130 -17.244122 5 C s
225 -16.193412 8 C s 159 9.960234 6 C s
221 -7.951398 8 C s 131 -5.943545 5 C px
283 5.379998 10 O s 102 -5.010093 4 C px
132 -4.258457 5 C py 14 -4.002406 1 C s
Vector 113 Occ=0.000000D+00 E= 5.184773D-01
MO Center= -1.9D-01, 4.2D-01, 3.2D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.314101 3 C s 130 -16.055441 5 C s
225 -15.817737 8 C s 159 9.508267 6 C s
131 -6.012761 5 C px 68 -5.149368 3 C s
196 -4.808009 7 Cl s 126 4.644542 5 C s
102 -4.601217 4 C px 226 4.505756 8 C px
Vector 114 Occ=0.000000D+00 E= 5.267532D-01
MO Center= -9.6D-01, -8.4D-01, 5.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.431706 3 C s 130 -22.305979 5 C s
196 -20.096575 7 Cl s 132 -16.958482 5 C py
126 12.097440 5 C s 131 -9.948251 5 C px
225 -9.808340 8 C s 16 -6.941718 1 C py
43 6.958752 2 C s 102 -6.186299 4 C px
Vector 115 Occ=0.000000D+00 E= 5.375669D-01
MO Center= 1.9D-01, 9.6D-01, 7.8D-03, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 8.728744 8 C s 196 -7.672196 7 Cl s
159 -7.509414 6 C s 44 -5.723152 2 C px
132 -5.718632 5 C py 43 5.549422 2 C s
72 -5.510303 3 C s 341 5.156693 15 H s
283 -4.152161 10 O s 221 3.757300 8 C s
Vector 116 Occ=0.000000D+00 E= 5.504997D-01
MO Center= 4.1D-02, 3.9D-01, -2.7D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -11.247212 8 C s 72 10.266627 3 C s
159 8.429795 6 C s 132 -5.358239 5 C py
155 5.048765 6 C s 196 -4.477483 7 Cl s
43 -4.346843 2 C s 73 4.282116 3 C px
221 -4.030472 8 C s 97 -3.954289 4 C s
Vector 117 Occ=0.000000D+00 E= 5.622505D-01
MO Center= 3.8D-01, 1.8D-01, -5.3D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.136731 3 C s 14 -12.148917 1 C s
68 -10.660972 3 C s 225 -10.336884 8 C s
130 -8.852490 5 C s 159 7.355209 6 C s
39 6.046797 2 C s 43 -5.511700 2 C s
102 -4.502442 4 C px 131 -4.460974 5 C px
Vector 118 Occ=0.000000D+00 E= 5.749313D-01
MO Center= -8.8D-02, 3.1D-01, 1.8D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.348635 3 C s 130 -15.365837 5 C s
10 10.376200 1 C s 15 -9.473938 1 C px
102 -8.457329 4 C px 14 -8.222559 1 C s
45 8.263572 2 C py 159 -7.460432 6 C s
155 -7.343745 6 C s 44 -7.154611 2 C px
Vector 119 Occ=0.000000D+00 E= 5.795921D-01
MO Center= -5.2D-01, 5.7D-01, 1.0D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 6.056346 8 C s 130 5.301306 5 C s
14 -4.902534 1 C s 16 3.674669 1 C py
10 3.410553 1 C s 68 -3.092406 3 C s
102 2.495581 4 C px 161 2.305542 6 C py
43 -2.059834 2 C s 132 2.039431 5 C py
Vector 120 Occ=0.000000D+00 E= 5.875840D-01
MO Center= -1.4D-01, 8.8D-01, 1.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.119377 5 C s 39 -13.743094 2 C s
196 -10.810276 7 Cl s 10 10.243285 1 C s
68 8.531852 3 C s 72 -6.022892 3 C s
132 -5.752180 5 C py 14 -5.703529 1 C s
221 -5.412285 8 C s 161 4.831553 6 C py
Vector 121 Occ=0.000000D+00 E= 5.962122D-01
MO Center= -4.2D-01, 1.3D+00, -2.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 9.836620 1 C py 221 8.327958 8 C s
44 8.188000 2 C px 14 7.564392 1 C s
10 7.323940 1 C s 196 6.758412 7 Cl s
132 6.416894 5 C py 72 -6.355684 3 C s
301 -5.982329 11 H s 302 -4.979917 11 H s
Vector 122 Occ=0.000000D+00 E= 6.026383D-01
MO Center= -1.9D-01, 1.1D+00, -2.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.780975 3 C s 14 -22.654637 1 C s
225 -10.380195 8 C s 161 10.016102 6 C py
159 9.263778 6 C s 10 8.933387 1 C s
131 -7.581831 5 C px 43 -6.895754 2 C s
155 -6.337440 6 C s 39 -5.249911 2 C s
Vector 123 Occ=0.000000D+00 E= 6.109890D-01
MO Center= -8.5D-01, 8.3D-01, 3.7D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.451986 5 C s 14 -10.293908 1 C s
16 8.640673 1 C py 43 -6.975195 2 C s
155 -6.874242 6 C s 45 -6.393252 2 C py
132 6.106116 5 C py 72 -5.920169 3 C s
39 5.769407 2 C s 15 5.496032 1 C px
Vector 124 Occ=0.000000D+00 E= 6.186703D-01
MO Center= -2.4D-02, 3.7D-01, 1.0D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.736906 3 C s 225 -7.790804 8 C s
159 7.735320 6 C s 155 -7.296803 6 C s
39 6.306948 2 C s 73 5.550888 3 C px
102 -5.508871 4 C px 126 5.021552 5 C s
16 4.909285 1 C py 130 -4.776956 5 C s
Vector 125 Occ=0.000000D+00 E= 6.290036D-01
MO Center= 6.1D-01, 1.0D+00, -3.6D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 10.513430 1 C px 225 -9.190960 8 C s
159 8.966490 6 C s 43 -7.597777 2 C s
73 7.193177 3 C px 45 -5.893252 2 C py
221 -5.750683 8 C s 126 5.520065 5 C s
72 -5.416514 3 C s 14 4.938386 1 C s
Vector 126 Occ=0.000000D+00 E= 6.342758D-01
MO Center= -6.8D-01, -3.2D-01, 5.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 17.965488 7 Cl s 130 16.652996 5 C s
132 14.197153 5 C py 72 -12.202785 3 C s
14 -12.020493 1 C s 43 -9.768729 2 C s
161 8.739369 6 C py 221 8.629989 8 C s
16 7.301649 1 C py 180 -7.207883 7 Cl s
Vector 127 Occ=0.000000D+00 E= 6.408907D-01
MO Center= -1.0D+00, -4.7D-01, 1.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 21.061287 8 C s 130 20.500447 5 C s
159 -15.843271 6 C s 14 -14.532662 1 C s
73 -13.154605 3 C px 126 -13.160749 5 C s
196 -12.513694 7 Cl s 43 10.570553 2 C s
72 -10.415645 3 C s 155 10.129938 6 C s
Vector 128 Occ=0.000000D+00 E= 6.460547D-01
MO Center= -8.0D-01, 4.3D-01, 2.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.203505 3 C s 196 -5.842203 7 Cl s
130 -5.475069 5 C s 14 -5.266401 1 C s
225 -5.206383 8 C s 102 -4.419466 4 C px
68 -4.284547 3 C s 221 4.232361 8 C s
159 4.157603 6 C s 131 -3.489897 5 C px
Vector 129 Occ=0.000000D+00 E= 6.509797D-01
MO Center= -1.0D+00, 5.0D-01, -3.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 40.715014 3 C s 14 -21.256728 1 C s
130 -14.443984 5 C s 160 14.023944 6 C px
225 -11.168355 8 C s 45 9.790278 2 C py
131 -9.590463 5 C px 155 -9.246113 6 C s
103 -7.610518 4 C py 68 -7.070577 3 C s
Vector 130 Occ=0.000000D+00 E= 6.620521D-01
MO Center= -5.4D-01, 7.3D-01, -6.4D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 20.671970 8 C s 159 -17.927355 6 C s
73 -13.364426 3 C px 72 -12.742155 3 C s
43 10.494096 2 C s 15 -9.488743 1 C px
130 7.240346 5 C s 44 -6.878641 2 C px
155 6.332557 6 C s 161 -5.811635 6 C py
Vector 131 Occ=0.000000D+00 E= 6.668195D-01
MO Center= -1.7D-01, -5.0D-01, -7.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 34.922308 1 C s 72 -22.594835 3 C s
103 15.394386 4 C py 130 -14.147713 5 C s
132 -12.265847 5 C py 74 -10.961520 3 C py
16 -10.859135 1 C py 131 9.809996 5 C px
160 -9.386021 6 C px 161 -8.657234 6 C py
Vector 132 Occ=0.000000D+00 E= 6.840424D-01
MO Center= 2.3D-01, 3.9D-01, 6.7D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.515483 4 C s 72 7.362310 3 C s
221 6.688896 8 C s 10 -6.574064 1 C s
225 -6.431660 8 C s 130 -6.113440 5 C s
155 -6.068303 6 C s 159 5.546664 6 C s
73 5.418157 3 C px 68 4.790600 3 C s
Vector 133 Occ=0.000000D+00 E= 6.845432D-01
MO Center= -1.9D-01, 3.5D-01, -5.6D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.838166 5 C s 196 -11.180417 7 Cl s
221 9.825639 8 C s 45 -8.232493 2 C py
225 7.581399 8 C s 102 6.026259 4 C px
159 -5.974618 6 C s 312 5.852875 12 H s
43 5.597954 2 C s 68 -5.532565 3 C s
Vector 134 Occ=0.000000D+00 E= 7.028293D-01
MO Center= 1.6D-01, 2.3D-01, -7.4D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.758822 1 C s 225 -7.856433 8 C s
44 7.334608 2 C px 221 -6.672714 8 C s
72 -6.149319 3 C s 159 5.987836 6 C s
254 5.986281 9 O s 68 5.455751 3 C s
126 -4.998759 5 C s 39 -4.142126 2 C s
Vector 135 Occ=0.000000D+00 E= 7.240756D-01
MO Center= 3.5D-02, 3.2D-01, -4.1D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.536741 3 C s 14 -10.939494 1 C s
97 10.063663 4 C s 225 9.502329 8 C s
44 -8.205311 2 C px 15 -7.434494 1 C px
159 -7.051950 6 C s 196 -6.704702 7 Cl s
68 -6.490638 3 C s 155 5.993856 6 C s
Vector 136 Occ=0.000000D+00 E= 7.259323D-01
MO Center= 6.3D-01, 5.6D-01, -9.7D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.527839 3 C s 39 9.106461 2 C s
130 -8.347459 5 C s 69 7.471236 3 C px
222 7.252029 8 C px 221 -5.392581 8 C s
68 4.850039 3 C s 41 -3.428855 2 C py
196 2.911890 7 Cl s 160 2.856294 6 C px
Vector 137 Occ=0.000000D+00 E= 7.349959D-01
MO Center= -2.3D-01, 2.7D-01, -1.3D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.816284 1 C s 126 7.821380 5 C s
97 -7.287715 4 C s 130 -6.623375 5 C s
16 -5.564279 1 C py 72 -5.494881 3 C s
68 5.236235 3 C s 74 -5.106247 3 C py
155 -4.864538 6 C s 223 -3.939041 8 C py
Vector 138 Occ=0.000000D+00 E= 7.440543D-01
MO Center= -5.8D-01, 6.3D-01, 5.3D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.484484 5 C s 97 -11.116419 4 C s
225 9.452248 8 C s 16 -9.096496 1 C py
43 8.146879 2 C s 159 -8.038552 6 C s
155 -7.725347 6 C s 39 -7.343106 2 C s
68 7.159232 3 C s 10 6.616024 1 C s
Vector 139 Occ=0.000000D+00 E= 7.681907D-01
MO Center= -5.7D-01, 1.0D-01, -4.9D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.877905 5 C s 10 6.806166 1 C s
68 6.322214 3 C s 155 -5.744250 6 C s
97 -4.918608 4 C s 39 -4.331977 2 C s
221 -3.864880 8 C s 72 3.225316 3 C s
14 -3.050218 1 C s 160 -2.991287 6 C px
Vector 140 Occ=0.000000D+00 E= 7.798500D-01
MO Center= 1.6D-01, 5.7D-01, 1.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.256378 1 C s 130 -11.344976 5 C s
70 -9.822264 3 C py 39 9.062521 2 C s
157 6.762011 6 C py 97 -5.762256 4 C s
99 -5.771672 4 C py 127 -5.778794 5 C px
72 -5.612876 3 C s 161 -5.633262 6 C py
Vector 141 Occ=0.000000D+00 E= 8.003965D-01
MO Center= -1.4D-01, 3.6D-01, -8.5D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.380511 3 C s 159 -7.936851 6 C s
225 7.925052 8 C s 43 6.969695 2 C s
221 -6.399297 8 C s 39 -6.214014 2 C s
44 -6.079165 2 C px 15 -6.034680 1 C px
130 -5.922975 5 C s 73 -5.740477 3 C px
Vector 142 Occ=0.000000D+00 E= 8.278104D-01
MO Center= 6.3D-01, 1.0D+00, 2.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.195715 3 C s 39 6.753152 2 C s
10 -6.202853 1 C s 97 -5.724957 4 C s
223 4.860679 8 C py 40 -4.447224 2 C px
283 -3.882670 10 O s 11 -3.588358 1 C px
250 3.452948 9 O s 221 -3.300770 8 C s
Vector 143 Occ=0.000000D+00 E= 8.403411D-01
MO Center= 4.4D-01, 6.5D-01, 8.0D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 7.891551 3 C py 68 7.347600 3 C s
39 -6.921022 2 C s 98 5.787253 4 C px
127 4.756289 5 C px 40 -4.529182 2 C px
128 -3.427258 5 C py 157 -3.386301 6 C py
41 2.819666 2 C py 126 2.699421 5 C s
Vector 144 Occ=0.000000D+00 E= 8.563036D-01
MO Center= 4.1D-02, 4.5D-01, 1.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.330107 3 C s 72 9.967079 3 C s
221 -6.375367 8 C s 283 5.143226 10 O s
97 -4.960786 4 C s 130 -4.979380 5 C s
196 -4.678614 7 Cl s 70 -4.180498 3 C py
156 3.917778 6 C px 132 -3.884278 5 C py
Vector 145 Occ=0.000000D+00 E= 8.766456D-01
MO Center= 5.3D-01, 5.4D-01, 1.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 8.409568 3 C py 223 -6.445216 8 C py
40 -5.777284 2 C px 39 -5.629142 2 C s
68 5.444037 3 C s 69 -5.094224 3 C px
127 4.787219 5 C px 130 4.532986 5 C s
283 4.492118 10 O s 155 4.419203 6 C s
Vector 146 Occ=0.000000D+00 E= 8.856799D-01
MO Center= -4.0D-02, 3.6D-01, -1.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.217533 3 C s 97 -8.904327 4 C s
225 -8.619153 8 C s 159 7.991197 6 C s
70 -6.683553 3 C py 99 -5.146266 4 C py
72 4.713144 3 C s 44 4.279078 2 C px
223 4.096040 8 C py 73 3.712057 3 C px
Vector 147 Occ=0.000000D+00 E= 9.044737D-01
MO Center= -5.5D-01, -3.0D-01, 8.2D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 -8.676335 5 C px 97 8.461960 4 C s
155 -7.287226 6 C s 159 4.755211 6 C s
180 -4.484979 7 Cl s 225 -4.503921 8 C s
15 3.253113 1 C px 43 -3.208962 2 C s
73 3.020172 3 C px 40 -2.990225 2 C px
Vector 148 Occ=0.000000D+00 E= 9.164001D-01
MO Center= -9.7D-01, -5.0D-01, 8.1D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 8.202507 7 Cl s 225 -6.799413 8 C s
39 -6.311688 2 C s 159 5.744784 6 C s
155 -5.322994 6 C s 72 4.277320 3 C s
41 3.923283 2 C py 126 3.848782 5 C s
70 3.643586 3 C py 14 3.478394 1 C s
Vector 149 Occ=0.000000D+00 E= 9.500050D-01
MO Center= 2.7D-01, 2.4D-01, 9.7D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.672272 4 C s 70 7.109516 3 C py
221 5.025882 8 C s 39 -4.835776 2 C s
128 4.092499 5 C py 180 4.082139 7 Cl s
127 -3.833042 5 C px 69 -2.988296 3 C px
223 -2.607323 8 C py 254 -2.574612 9 O s
Vector 150 Occ=0.000000D+00 E= 9.581157D-01
MO Center= 3.6D-01, 2.9D-01, -7.5D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.235800 4 C s 70 8.784862 3 C py
72 7.448639 3 C s 221 -6.225648 8 C s
283 5.949422 10 O s 130 -5.312099 5 C s
126 -5.040727 5 C s 10 -4.638866 1 C s
223 -4.405726 8 C py 68 -4.336241 3 C s
Vector 151 Occ=0.000000D+00 E= 9.827816D-01
MO Center= -7.4D-01, 5.6D-01, -1.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.866996 4 C s 39 -8.253023 2 C s
10 5.965978 1 C s 70 5.358836 3 C py
130 -5.364295 5 C s 155 -5.181108 6 C s
127 -4.754181 5 C px 99 4.606025 4 C py
12 -4.281018 1 C py 41 3.445597 2 C py
Vector 152 Occ=0.000000D+00 E= 9.878208D-01
MO Center= 5.4D-01, 6.1D-01, 1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.619432 2 C s 180 5.843197 7 Cl s
128 5.764716 5 C py 130 5.274753 5 C s
97 -4.533248 4 C s 222 -4.226270 8 C px
250 4.034932 9 O s 99 -3.797934 4 C py
225 3.501517 8 C s 72 -3.154775 3 C s
Vector 153 Occ=0.000000D+00 E= 1.005433D+00
MO Center= -2.3D-02, 5.8D-01, 2.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.011872 1 C s 39 -8.799824 2 C s
155 -8.335940 6 C s 97 5.334324 4 C s
68 5.035863 3 C s 14 4.898767 1 C s
12 -4.659755 1 C py 127 -4.607791 5 C px
130 -4.552595 5 C s 41 4.040744 2 C py
Vector 154 Occ=0.000000D+00 E= 1.015716D+00
MO Center= 1.1D+00, 9.1D-01, 1.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -3.891184 6 C s 69 3.772927 3 C px
128 3.458044 5 C py 283 -3.470920 10 O s
10 3.405498 1 C s 156 -3.013183 6 C px
159 2.931229 6 C s 126 2.516414 5 C s
180 2.441340 7 Cl s 73 2.251762 3 C px
Vector 155 Occ=0.000000D+00 E= 1.029324D+00
MO Center= -2.2D-01, 6.5D-01, -6.9D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.060884 1 C s 14 4.770147 1 C s
127 -3.865349 5 C px 97 3.721787 4 C s
132 -3.588730 5 C py 196 -3.493505 7 Cl s
155 -3.143954 6 C s 68 2.991557 3 C s
12 -2.867011 1 C py 98 -2.857967 4 C px
Vector 156 Occ=0.000000D+00 E= 1.046771D+00
MO Center= -3.8D-02, 5.8D-01, 1.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.636868 6 C s 221 6.764837 8 C s
69 -6.600143 3 C px 130 5.053848 5 C s
97 -4.558544 4 C s 156 4.348644 6 C px
10 -3.770027 1 C s 128 -3.508545 5 C py
102 3.483597 4 C px 11 -2.742735 1 C px
Vector 157 Occ=0.000000D+00 E= 1.052679D+00
MO Center= -5.4D-02, 3.5D-01, -9.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 9.353446 8 C s 69 -8.140167 3 C px
155 5.192178 6 C s 97 -4.674953 4 C s
98 3.507296 4 C px 225 3.296687 8 C s
128 -3.084909 5 C py 159 -2.938087 6 C s
222 -2.914523 8 C px 14 -2.768452 1 C s
Vector 158 Occ=0.000000D+00 E= 1.073508D+00
MO Center= 1.2D+00, 8.3D-01, 8.7D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 8.301800 10 O s 250 4.933161 9 O s
73 4.642432 3 C px 283 -4.487730 10 O s
221 -4.036409 8 C s 14 3.962779 1 C s
68 3.539922 3 C s 155 2.858827 6 C s
126 -2.717485 5 C s 280 -2.725769 10 O px
Vector 159 Occ=0.000000D+00 E= 1.076349D+00
MO Center= 1.4D+00, 7.3D-01, 7.1D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.939028 2 C s 72 12.287529 3 C s
10 -10.875342 1 C s 155 8.754552 6 C s
14 -7.975752 1 C s 68 -7.012011 3 C s
44 -5.914243 2 C px 41 -5.191604 2 C py
130 -4.673373 5 C s 126 -4.616047 5 C s
Vector 160 Occ=0.000000D+00 E= 1.083068D+00
MO Center= -3.9D-02, 1.3D+00, -2.8D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.073116 3 C s 225 -9.515969 8 C s
39 -7.976507 2 C s 159 7.331538 6 C s
70 6.203649 3 C py 130 -5.995653 5 C s
10 5.441362 1 C s 97 5.373117 4 C s
73 5.319635 3 C px 155 4.496214 6 C s
Vector 161 Occ=0.000000D+00 E= 1.097061D+00
MO Center= 1.2D+00, 8.5D-01, 1.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.865499 3 C s 130 -8.656037 5 C s
68 7.655009 3 C s 97 7.185814 4 C s
39 -6.000307 2 C s 70 5.197976 3 C py
102 -4.938395 4 C px 126 -4.709370 5 C s
40 -4.393621 2 C px 127 -4.371246 5 C px
Vector 162 Occ=0.000000D+00 E= 1.114197D+00
MO Center= 1.1D+00, 2.5D-01, -2.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 18.432498 6 C s 39 16.796346 2 C s
10 -14.438823 1 C s 72 14.301000 3 C s
68 -12.055166 3 C s 130 -12.014526 5 C s
225 -10.598212 8 C s 69 8.458261 3 C px
159 8.414872 6 C s 126 -7.758808 5 C s
Vector 163 Occ=0.000000D+00 E= 1.132399D+00
MO Center= 1.2D+00, 7.7D-01, -4.0D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -8.776454 8 C s 72 8.131549 3 C s
279 -7.295358 10 O s 130 -7.114278 5 C s
159 6.011514 6 C s 126 -5.473417 5 C s
10 -5.093616 1 C s 39 4.624188 2 C s
221 4.013477 8 C s 155 3.305440 6 C s
Vector 164 Occ=0.000000D+00 E= 1.140114D+00
MO Center= 1.1D+00, 5.2D-01, -2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 17.309916 4 C s 126 -12.395102 5 C s
10 -11.062020 1 C s 68 -10.630206 3 C s
72 -8.726395 3 C s 155 7.859961 6 C s
98 -5.318501 4 C px 99 5.256318 4 C py
127 -4.724324 5 C px 254 4.716735 9 O s
Vector 165 Occ=0.000000D+00 E= 1.154794D+00
MO Center= 7.4D-01, 6.3D-01, 9.7D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -29.090106 4 C s 10 26.784573 1 C s
126 18.707320 5 C s 39 -18.264351 2 C s
68 18.196058 3 C s 155 -18.107607 6 C s
14 -12.272649 1 C s 69 -10.086210 3 C px
99 -9.790155 4 C py 12 -9.291535 1 C py
Vector 166 Occ=0.000000D+00 E= 1.163214D+00
MO Center= 2.1D-01, 4.7D-01, -4.5D-03, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 32.648218 2 C s 155 30.589156 6 C s
97 29.989166 4 C s 68 -29.477341 3 C s
126 -27.834410 5 C s 10 -24.867233 1 C s
69 20.233413 3 C px 41 -14.079400 2 C py
99 13.935684 4 C py 156 13.238924 6 C px
Vector 167 Occ=0.000000D+00 E= 1.167033D+00
MO Center= 1.2D+00, 3.0D-02, -1.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.484430 3 C s 221 6.780157 8 C s
130 -5.890656 5 C s 10 5.755419 1 C s
68 -5.149897 3 C s 69 -4.533803 3 C px
157 -3.923054 6 C py 39 -3.555845 2 C s
126 -3.216118 5 C s 97 -3.159679 4 C s
Vector 168 Occ=0.000000D+00 E= 1.172605D+00
MO Center= 2.5D-01, 6.6D-01, 2.5D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 22.028788 5 C s 39 -18.314215 2 C s
68 14.862183 3 C s 97 -13.186279 4 C s
155 -10.769025 6 C s 10 10.459653 1 C s
98 9.503685 4 C px 127 6.865432 5 C px
72 6.772919 3 C s 156 -6.750568 6 C px
Vector 169 Occ=0.000000D+00 E= 1.192639D+00
MO Center= 3.8D-01, 1.1D-01, -1.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.703257 3 C s 130 -14.292860 5 C s
39 -10.007274 2 C s 221 -9.086371 8 C s
126 8.635408 5 C s 68 8.435688 3 C s
225 -5.470163 8 C s 132 -5.248809 5 C py
250 5.050428 9 O s 41 4.712656 2 C py
Vector 170 Occ=0.000000D+00 E= 1.203772D+00
MO Center= 6.9D-01, 8.0D-01, -1.8D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.212965 3 C s 10 15.067095 1 C s
155 -14.716526 6 C s 221 -11.162717 8 C s
222 7.811993 8 C px 159 6.496135 6 C s
43 -6.451357 2 C s 73 6.337541 3 C px
156 -6.322691 6 C px 69 6.051640 3 C px
Vector 171 Occ=0.000000D+00 E= 1.229154D+00
MO Center= 5.2D-01, 8.7D-01, -9.0D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 24.810399 3 C s 14 -11.629438 1 C s
225 -10.947799 8 C s 131 -7.265369 5 C px
10 6.550368 1 C s 130 -6.578499 5 C s
159 5.981183 6 C s 221 -4.956910 8 C s
68 -4.364722 3 C s 250 -4.202510 9 O s
Vector 172 Occ=0.000000D+00 E= 1.238519D+00
MO Center= 1.5D+00, 2.2D-01, -1.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.718674 3 C s 126 10.586216 5 C s
155 -9.122699 6 C s 14 -7.722828 1 C s
10 7.675812 1 C s 69 -6.847891 3 C px
130 -6.018143 5 C s 44 -5.602872 2 C px
97 -5.513980 4 C s 98 5.292228 4 C px
Vector 173 Occ=0.000000D+00 E= 1.248932D+00
MO Center= 3.3D-01, 5.8D-01, -1.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.970670 3 C s 130 -10.470078 5 C s
126 9.840310 5 C s 221 -8.530421 8 C s
11 5.858888 1 C px 157 4.710613 6 C py
40 4.579239 2 C px 15 -4.241805 1 C px
98 4.118653 4 C px 43 3.982433 2 C s
Vector 174 Occ=0.000000D+00 E= 1.272448D+00
MO Center= -4.1D-01, 9.6D-01, 1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.354190 3 C s 159 10.875490 6 C s
11 -10.192475 1 C px 40 -9.457071 2 C px
225 -9.233272 8 C s 39 8.703075 2 C s
43 -8.666691 2 C s 15 7.798018 1 C px
130 7.129995 5 C s 155 -6.394604 6 C s
Vector 175 Occ=0.000000D+00 E= 1.286625D+00
MO Center= -4.8D-01, 7.6D-01, 1.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 9.152608 8 C s 39 -8.297093 2 C s
10 7.486970 1 C s 225 6.900233 8 C s
126 -6.623317 5 C s 159 -6.464442 6 C s
69 -6.408561 3 C px 14 -4.976543 1 C s
130 4.270045 5 C s 73 -4.244033 3 C px
Vector 176 Occ=0.000000D+00 E= 1.292775D+00
MO Center= -6.5D-01, 5.3D-01, -2.7D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.504729 3 C s 130 -11.445332 5 C s
126 10.904120 5 C s 225 -8.301985 8 C s
68 -5.082000 3 C s 159 4.613597 6 C s
97 -4.371594 4 C s 155 -3.663115 6 C s
102 -3.265457 4 C px 122 -3.126375 5 C s
Vector 177 Occ=0.000000D+00 E= 1.304877D+00
MO Center= 3.8D-01, 6.1D-01, -1.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.780550 3 C s 155 -9.722366 6 C s
221 -9.006335 8 C s 68 -8.309114 3 C s
159 7.305545 6 C s 225 -7.009876 8 C s
39 6.660449 2 C s 130 -6.365545 5 C s
14 -6.206808 1 C s 250 6.012925 9 O s
Vector 178 Occ=0.000000D+00 E= 1.317105D+00
MO Center= -7.7D-01, 1.1D+00, 3.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 14.482975 1 C s 14 -10.350624 1 C s
72 7.481198 3 C s 157 -6.928752 6 C py
221 -4.796195 8 C s 97 -4.689041 4 C s
126 -4.704800 5 C s 12 -4.452837 1 C py
130 4.004916 5 C s 127 3.871490 5 C px
Vector 179 Occ=0.000000D+00 E= 1.333467D+00
MO Center= -3.2D-01, 7.3D-01, 2.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 14.529469 3 C s 72 -8.927278 3 C s
10 -8.494247 1 C s 14 6.653474 1 C s
157 5.131376 6 C py 225 5.151097 8 C s
126 4.585534 5 C s 99 -4.432575 4 C py
159 -4.282479 6 C s 97 -3.913039 4 C s
Vector 180 Occ=0.000000D+00 E= 1.341227D+00
MO Center= -6.9D-01, 1.3D-01, -1.6D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.268733 4 C s 126 -10.891571 5 C s
132 -5.052994 5 C py 196 -4.950997 7 Cl s
68 4.457407 3 C s 98 -4.389870 4 C px
127 -4.270797 5 C px 72 3.973668 3 C s
128 -3.764134 5 C py 39 -3.716180 2 C s
Vector 181 Occ=0.000000D+00 E= 1.347972D+00
MO Center= -3.9D-01, 3.4D-01, 9.2D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.575062 4 C s 132 -6.436828 5 C py
196 -5.985111 7 Cl s 68 -3.492481 3 C s
72 3.286327 3 C s 73 3.279058 3 C px
99 3.071813 4 C py 16 -2.924723 1 C py
225 -2.895548 8 C s 131 -2.651588 5 C px
Vector 182 Occ=0.000000D+00 E= 1.351420D+00
MO Center= -4.1D-01, 3.8D-01, 9.2D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 19.034718 5 C s 225 -8.215034 8 C s
72 7.698454 3 C s 97 -7.618715 4 C s
68 -6.577638 3 C s 39 5.341533 2 C s
98 5.080840 4 C px 127 4.749833 5 C px
132 -4.353137 5 C py 130 -4.242377 5 C s
Vector 183 Occ=0.000000D+00 E= 1.367447D+00
MO Center= -2.1D-01, 5.5D-01, 8.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.671039 4 C s 68 -8.173479 3 C s
225 -6.932141 8 C s 159 5.554400 6 C s
127 -4.881098 5 C px 155 -4.871127 6 C s
10 4.506279 1 C s 43 -3.961971 2 C s
73 3.736182 3 C px 126 -3.617204 5 C s
Vector 184 Occ=0.000000D+00 E= 1.387738D+00
MO Center= -1.9D-01, 5.5D-01, -1.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.440341 2 C s 68 -11.290108 3 C s
155 10.359250 6 C s 14 8.840830 1 C s
126 -6.877518 5 C s 221 5.973211 8 C s
69 4.926409 3 C px 103 4.558096 4 C py
97 4.097329 4 C s 321 3.888566 13 H s
Vector 185 Occ=0.000000D+00 E= 1.394998D+00
MO Center= -4.0D-01, 9.7D-01, -1.3D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 16.507352 4 C s 39 -11.061046 2 C s
155 -8.999676 6 C s 68 -8.762067 3 C s
10 7.324899 1 C s 221 6.084788 8 C s
127 -5.990061 5 C px 69 5.359249 3 C px
11 4.794385 1 C px 15 4.766109 1 C px
Vector 186 Occ=0.000000D+00 E= 1.415533D+00
MO Center= 5.8D-01, 7.2D-01, 1.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 9.668112 2 C px 11 9.195617 1 C px
39 -8.743438 2 C s 70 -8.322078 3 C py
157 8.254841 6 C py 127 -7.942980 5 C px
10 6.548928 1 C s 98 -6.372070 4 C px
221 -6.029723 8 C s 68 5.575116 3 C s
Vector 187 Occ=0.000000D+00 E= 1.424618D+00
MO Center= -3.7D-01, 1.2D+00, 1.7D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 23.986202 6 C s 126 -18.573219 5 C s
10 -16.709024 1 C s 130 12.601901 5 C s
68 -11.992222 3 C s 72 -10.917310 3 C s
97 10.766281 4 C s 156 6.140988 6 C px
12 6.047771 1 C py 45 -6.018941 2 C py
Vector 188 Occ=0.000000D+00 E= 1.445758D+00
MO Center= -2.5D-01, 6.5D-01, 1.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -20.323585 3 C s 39 19.378762 2 C s
97 17.266459 4 C s 10 -13.184338 1 C s
72 12.998712 3 C s 126 -12.397947 5 C s
130 -8.182099 5 C s 221 7.264740 8 C s
159 6.121506 6 C s 225 -5.858546 8 C s
Vector 189 Occ=0.000000D+00 E= 1.457729D+00
MO Center= 6.5D-01, 4.2D-01, 2.9D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 20.246887 3 C py 39 -15.695386 2 C s
97 13.202605 4 C s 99 10.416836 4 C py
126 -8.905545 5 C s 40 -8.089954 2 C px
41 7.981587 2 C py 98 7.973601 4 C px
157 -7.717598 6 C py 155 7.067996 6 C s
Vector 190 Occ=0.000000D+00 E= 1.474888D+00
MO Center= 8.5D-01, 4.8D-01, -1.8D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.239753 3 C s 225 -10.060200 8 C s
155 -8.341704 6 C s 159 6.854033 6 C s
130 -6.221214 5 C s 68 -5.931527 3 C s
221 -5.410257 8 C s 43 -4.810432 2 C s
250 -4.300986 9 O s 235 4.210081 8 C dxx
Vector 191 Occ=0.000000D+00 E= 1.504761D+00
MO Center= 4.7D-02, 4.1D-01, 2.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -21.287063 4 C s 68 20.580672 3 C s
126 18.607551 5 C s 39 -17.333516 2 C s
155 -16.524304 6 C s 10 16.401579 1 C s
14 4.878499 1 C s 156 -4.152072 6 C px
128 4.080081 5 C py 196 -3.715623 7 Cl s
Vector 192 Occ=0.000000D+00 E= 1.518941D+00
MO Center= -4.5D-01, 5.9D-01, -1.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.022665 1 C s 155 -11.070918 6 C s
39 -10.506896 2 C s 126 8.216492 5 C s
97 -8.057197 4 C s 68 7.394554 3 C s
72 7.346395 3 C s 14 -4.743047 1 C s
98 4.366569 4 C px 127 3.599751 5 C px
Vector 193 Occ=0.000000D+00 E= 1.528220D+00
MO Center= -9.0D-01, 9.7D-01, 1.3D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.121005 1 C s 97 -13.854956 4 C s
130 -11.793816 5 C s 72 -11.064845 3 C s
10 -9.568365 1 C s 16 -9.226213 1 C py
103 7.579080 4 C py 74 -7.464705 3 C py
132 -7.015057 5 C py 68 6.631125 3 C s
Vector 194 Occ=0.000000D+00 E= 1.579937D+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
----- ------------ --------------- ----- ------------ ---------------
68 12.468276 3 C s 39 -10.445832 2 C s
14 -8.093839 1 C s 10 7.435973 1 C s
126 6.047104 5 C s 221 -5.896166 8 C s
130 5.760652 5 C s 97 -5.418496 4 C s
99 -4.722546 4 C py 155 -3.875110 6 C s
Vector 195 Occ=0.000000D+00 E= 1.593687D+00
MO Center= 1.2D+00, 1.1D+00, 1.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 7.945733 8 C s 72 -5.756236 3 C s
130 5.406638 5 C s 283 -4.883931 10 O s
68 -4.792031 3 C s 225 4.146507 8 C s
69 3.749532 3 C px 235 -3.664666 8 C dxx
217 -3.506846 8 C s 41 -3.094334 2 C py
Vector 196 Occ=0.000000D+00 E= 1.651416D+00
MO Center= 3.1D-01, 5.9D-01, -2.7D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.100329 3 C s 130 -10.271597 5 C s
225 -5.712558 8 C s 70 5.125696 3 C py
160 5.021745 6 C px 45 4.509251 2 C py
102 -3.473785 4 C px 159 3.328336 6 C s
97 3.253757 4 C s 99 2.980326 4 C py
Vector 197 Occ=0.000000D+00 E= 1.659881D+00
MO Center= 6.0D-01, 9.7D-01, -6.6D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.702231 2 C s 10 -6.368822 1 C s
68 -5.815632 3 C s 72 -4.481264 3 C s
69 3.670232 3 C px 41 -3.260705 2 C py
155 3.265555 6 C s 97 2.996312 4 C s
126 -2.978609 5 C s 86 2.467458 3 C dyz
Vector 198 Occ=0.000000D+00 E= 1.671524D+00
MO Center= 5.2D-01, 4.5D-01, -6.7D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.054428 3 C s 130 -10.119542 5 C s
221 -4.463036 8 C s 70 -4.427215 3 C py
40 4.246741 2 C px 45 3.940693 2 C py
98 -3.902183 4 C px 157 3.450164 6 C py
180 3.346102 7 Cl s 127 -3.146957 5 C px
Vector 199 Occ=0.000000D+00 E= 1.696395D+00
MO Center= -3.1D-01, 2.0D-01, 6.4D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.589772 3 C s 14 -9.154360 1 C s
155 -6.868467 6 C s 68 6.413642 3 C s
103 -4.945699 4 C py 225 -4.526764 8 C s
99 -4.431653 4 C py 126 4.198001 5 C s
161 3.899822 6 C py 131 -3.859641 5 C px
Vector 200 Occ=0.000000D+00 E= 1.755269D+00
MO Center= 1.2D+00, 9.5D-01, 1.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.947751 2 C s 68 -6.430106 3 C s
10 -4.536712 1 C s 155 4.493805 6 C s
72 3.676976 3 C s 196 -3.550312 7 Cl s
97 3.489193 4 C s 126 -3.246179 5 C s
41 -2.945161 2 C py 43 2.907496 2 C s
Vector 201 Occ=0.000000D+00 E= 1.792935D+00
MO Center= -1.5D+00, -1.7D+00, 3.3D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -14.686405 7 Cl s 180 14.549308 7 Cl s
97 8.865948 4 C s 155 7.705494 6 C s
132 -7.341685 5 C py 126 -7.158209 5 C s
43 5.915877 2 C s 209 -4.916163 7 Cl dyy
206 -4.592136 7 Cl dxx 211 -4.552482 7 Cl dzz
Vector 202 Occ=0.000000D+00 E= 1.826980D+00
MO Center= -3.6D-01, -9.6D-02, 6.6D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.854576 3 C s 14 -3.758145 1 C s
68 -3.605766 3 C s 170 -3.376431 6 C dxy
97 2.906186 4 C s 141 2.725279 5 C dxy
112 2.682716 4 C dxy 127 -2.461630 5 C px
69 2.154245 3 C px 40 2.049781 2 C px
Vector 203 Occ=0.000000D+00 E= 1.867740D+00
MO Center= 2.3D+00, 1.7D-01, -1.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 2.938464 8 C dxx 180 2.598897 7 Cl s
250 -2.574626 9 O s 217 2.189143 8 C s
14 2.163910 1 C s 238 2.108754 8 C dyy
155 2.079689 6 C s 82 -2.062911 3 C dxx
127 2.041865 5 C px 64 -1.747071 3 C s
Vector 204 Occ=0.000000D+00 E= 1.912263D+00
MO Center= 6.1D-02, 5.0D-01, 4.8D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.498309 3 C py 10 5.127014 1 C s
155 -4.692400 6 C s 39 -3.859487 2 C s
97 3.744521 4 C s 12 -3.577621 1 C py
157 -3.458985 6 C py 83 3.354940 3 C dxy
99 2.676617 4 C py 170 2.564168 6 C dxy
Vector 205 Occ=0.000000D+00 E= 1.959855D+00
MO Center= -4.0D-01, 8.1D-01, 4.2D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.244963 2 C s 27 -3.815687 1 C dyy
320 -3.666303 13 H s 10 -3.369662 1 C s
114 3.297555 4 C dyy 169 3.282951 6 C dxx
225 3.288125 8 C s 11 -3.120561 1 C px
159 -3.133167 6 C s 330 -3.083415 14 H s
Vector 206 Occ=0.000000D+00 E= 1.975678D+00
MO Center= -5.1D-01, 4.4D-01, -8.7D-03, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 5.439263 7 Cl s 10 4.983484 1 C s
25 4.980183 1 C dxy 54 4.658460 2 C dxy
14 4.348389 1 C s 180 -4.252179 7 Cl s
72 -3.976143 3 C s 39 -3.529796 2 C s
170 3.238530 6 C dxy 131 2.465853 5 C px
Vector 207 Occ=0.000000D+00 E= 1.987706D+00
MO Center= -7.6D-01, 7.3D-02, -3.5D-04, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.069484 1 C s 196 -6.145374 7 Cl s
97 -5.360319 4 C s 155 -5.293145 6 C s
320 5.197546 13 H s 180 5.120988 7 Cl s
126 5.061257 5 C s 169 -4.792593 6 C dxx
72 4.462545 3 C s 112 4.220167 4 C dxy
Vector 208 Occ=0.000000D+00 E= 2.021139D+00
MO Center= 3.7D-01, -2.5D-03, -3.7D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 4.406379 5 C dxy 112 4.111349 4 C dxy
72 3.347722 3 C s 111 -3.268920 4 C dxx
320 3.260214 13 H s 85 3.138794 3 C dyy
169 -2.935079 6 C dxx 68 2.912149 3 C s
330 2.880315 14 H s 25 -2.584670 1 C dxy
Vector 209 Occ=0.000000D+00 E= 2.033405D+00
MO Center= 1.8D+00, 7.7D-01, 5.0D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.915255 3 C s 97 -4.176016 4 C s
196 -3.564336 7 Cl s 126 3.432391 5 C s
180 3.382671 7 Cl s 155 -2.788796 6 C s
128 2.550883 5 C py 225 2.535843 8 C s
159 -2.449059 6 C s 43 2.260145 2 C s
Vector 210 Occ=0.000000D+00 E= 2.102444D+00
MO Center= -3.1D-01, 2.6D-01, 7.2D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.420143 5 C s 155 -7.622522 6 C s
10 7.465171 1 C s 97 -6.252942 4 C s
39 -5.871439 2 C s 141 -5.803882 5 C dxy
72 5.428338 3 C s 35 -5.149604 2 C s
156 -5.155049 6 C px 330 -4.907776 14 H s
Vector 211 Occ=0.000000D+00 E= 2.149412D+00
MO Center= 1.3D+00, 6.4D-01, 1.2D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.409965 3 C s 54 5.105246 2 C dxy
82 -4.502621 3 C dxx 310 -4.499537 12 H s
39 -4.190846 2 C s 112 -4.190927 4 C dxy
221 -3.513552 8 C s 25 3.371260 1 C dxy
320 -3.386331 13 H s 56 3.211003 2 C dyy
Vector 212 Occ=0.000000D+00 E= 2.205088D+00
MO Center= 6.9D-01, 4.6D-01, -6.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.764310 3 C s 112 6.183614 4 C dxy
85 -5.540457 3 C dyy 6 -4.921838 1 C s
53 4.302104 2 C dxx 151 4.207260 6 C s
225 -4.057634 8 C s 39 3.907466 2 C s
320 3.895999 13 H s 172 3.865847 6 C dyy
Vector 213 Occ=0.000000D+00 E= 2.255325D+00
MO Center= -1.1D-01, 7.6D-01, 3.5D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 11.204994 1 C dxy 300 10.939078 11 H s
10 9.248191 1 C s 54 8.275863 2 C dxy
310 -8.086221 12 H s 27 -7.589614 1 C dyy
169 7.290709 6 C dxx 330 -7.143962 14 H s
39 -6.944208 2 C s 6 -6.294109 1 C s
Vector 214 Occ=0.000000D+00 E= 2.261305D+00
MO Center= -2.0D+00, -2.3D+00, 2.6D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -2.121266 7 Cl pz 189 1.935513 7 Cl pz
195 1.243874 7 Cl pz 72 0.841388 3 C s
183 -0.754927 7 Cl pz 130 -0.550711 5 C s
199 -0.551063 7 Cl pz 225 -0.506641 8 C s
221 -0.459767 8 C s 144 -0.427777 5 C dyz
Vector 215 Occ=0.000000D+00 E= 2.289685D+00
MO Center= 2.3D+00, 1.6D+00, 3.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 7.308599 15 H s 279 -4.574849 10 O s
68 -4.279749 3 C s 69 -3.798938 3 C px
222 -3.778087 8 C px 281 -3.646510 10 O py
280 3.241824 10 O px 14 -2.753487 1 C s
73 -2.253239 3 C px 64 2.227473 3 C s
Vector 216 Occ=0.000000D+00 E= 2.347078D+00
MO Center= -1.7D+00, -2.0D+00, 7.1D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 3.119398 10 O s 202 1.622218 7 Cl dxz
72 1.571542 3 C s 25 -1.244333 1 C dxy
280 -1.218770 10 O px 310 1.202559 12 H s
54 -1.107572 2 C dxy 300 -1.095390 11 H s
82 1.070205 3 C dxx 208 -1.069727 7 Cl dxz
Vector 217 Occ=0.000000D+00 E= 2.363104D+00
MO Center= 8.3D-01, 1.5D-01, 6.5D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 10.033734 10 O s 25 -4.259019 1 C dxy
300 -3.980303 11 H s 310 3.907272 12 H s
280 -3.762399 10 O px 54 -3.579009 2 C dxy
217 -3.411516 8 C s 56 -3.158868 2 C dyy
223 -3.158165 8 C py 82 3.133713 3 C dxx
Vector 218 Occ=0.000000D+00 E= 2.393227D+00
MO Center= -1.5D-01, -8.5D-01, 4.9D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 7.071924 10 O s 39 4.437165 2 C s
10 -4.158376 1 C s 310 4.128738 12 H s
56 -4.059272 2 C dyy 236 -3.289441 8 C dxy
35 -2.957482 2 C s 14 2.833304 1 C s
54 -2.781862 2 C dxy 82 2.789942 3 C dxx
Vector 219 Occ=0.000000D+00 E= 2.414673D+00
MO Center= -1.6D+00, -1.9D+00, 9.3D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -5.428025 5 C s 72 5.003241 3 C s
126 -4.636173 5 C s 39 3.177119 2 C s
98 -2.509534 4 C px 236 -2.156157 8 C dxy
169 -1.909203 6 C dxx 70 -1.892982 3 C py
102 -1.880629 4 C px 56 -1.860353 2 C dyy
Vector 220 Occ=0.000000D+00 E= 2.452558D+00
MO Center= 2.6D-01, -1.5D-01, 1.1D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
236 5.712559 8 C dxy 83 5.568893 3 C dxy
10 5.341627 1 C s 300 5.066098 11 H s
25 4.976430 1 C dxy 310 -4.645262 12 H s
56 4.607549 2 C dyy 39 -4.567909 2 C s
35 3.720524 2 C s 27 -3.649930 1 C dyy
Vector 221 Occ=0.000000D+00 E= 2.479772D+00
MO Center= -2.0D+00, -2.3D+00, 1.6D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 1.721125 7 Cl dyz 210 -1.516516 7 Cl dyz
202 0.829690 7 Cl dxz 208 -0.731620 7 Cl dxz
144 -0.610563 5 C dyz 72 -0.586811 3 C s
225 0.571712 8 C s 129 0.478109 5 C pz
159 -0.461443 6 C s 236 0.411536 8 C dxy
Vector 222 Occ=0.000000D+00 E= 2.569248D+00
MO Center= 2.6D+00, -1.2D-01, -3.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 11.587506 9 O s 217 -4.675085 8 C s
223 4.411846 8 C py 252 4.060495 9 O py
39 3.876324 2 C s 225 3.772587 8 C s
251 -3.455398 9 O px 283 -3.154042 10 O s
238 -3.135685 8 C dyy 222 -2.782643 8 C px
Vector 223 Occ=0.000000D+00 E= 2.575781D+00
MO Center= 2.2D+00, 8.7D-01, 9.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.993450 3 C s 14 -4.546256 1 C s
130 -4.270465 5 C s 44 -3.621500 2 C px
221 -3.315706 8 C s 102 -2.360450 4 C px
340 -2.332134 15 H s 235 -2.043728 8 C dxx
196 -2.024686 7 Cl s 15 -1.859549 1 C px
Vector 224 Occ=0.000000D+00 E= 2.610055D+00
MO Center= -8.3D-01, 8.9D-02, -1.6D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.173729 4 C s 126 -3.119733 5 C s
68 -2.144281 3 C s 72 -2.118010 3 C s
250 1.805420 9 O s 10 -1.610529 1 C s
39 1.602251 2 C s 180 1.483351 7 Cl s
196 1.279651 7 Cl s 169 -1.092007 6 C dxx
Vector 225 Occ=0.000000D+00 E= 2.622055D+00
MO Center= -1.5D+00, -1.7D+00, 1.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -7.272881 6 C s 126 7.231250 5 C s
10 5.664381 1 C s 180 -4.207116 7 Cl s
39 -4.117851 2 C s 68 3.894266 3 C s
97 -3.907691 4 C s 169 3.678359 6 C dxx
330 -3.394824 14 H s 320 -2.735142 13 H s
Vector 226 Occ=0.000000D+00 E= 2.641457D+00
MO Center= -1.5D+00, -1.8D+00, 6.8D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.816055 4 C s 155 -5.875985 6 C s
127 -5.517337 5 C px 39 -3.408262 2 C s
70 3.245173 3 C py 10 3.178104 1 C s
98 -2.512022 4 C px 126 -2.404516 5 C s
112 2.352959 4 C dxy 223 -2.045616 8 C py
Vector 227 Occ=0.000000D+00 E= 2.718420D+00
MO Center= 2.0D+00, 1.4D+00, 2.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.624816 4 C s 279 -2.398869 10 O s
14 -2.192651 1 C s 225 2.201729 8 C s
159 -2.080072 6 C s 44 -2.023101 2 C px
68 -1.832839 3 C s 126 -1.821633 5 C s
235 1.722844 8 C dxx 222 -1.582669 8 C px
Vector 228 Occ=0.000000D+00 E= 2.769944D+00
MO Center= -1.3D+00, 5.4D-01, 1.6D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.236608 1 C pz 125 -1.174328 5 C pz
5 -0.915799 1 C pz 121 0.852386 5 C pz
221 0.802070 8 C s 72 -0.779099 3 C s
173 -0.739193 6 C dyz 133 -0.582853 5 C pz
129 0.500443 5 C pz 39 -0.440048 2 C s
Vector 229 Occ=0.000000D+00 E= 2.788261D+00
MO Center= -1.2D+00, 4.7D-01, 1.4D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.108829 1 C s 154 -1.360809 6 C pz
72 -1.261433 3 C s 150 0.989786 6 C pz
69 0.854949 3 C px 44 0.841474 2 C px
279 0.816140 10 O s 300 0.813851 11 H s
39 0.807213 2 C s 283 -0.781575 10 O s
Vector 230 Occ=0.000000D+00 E= 2.809904D+00
MO Center= -7.3D-01, 5.4D-01, 7.1D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.678090 11 H s 14 3.287578 1 C s
69 2.978552 3 C px 27 -2.493255 1 C dyy
25 2.446633 1 C dxy 130 -2.236581 5 C s
159 2.164324 6 C s 6 -2.097494 1 C s
141 -1.993438 5 C dxy 225 -1.982878 8 C s
Vector 231 Occ=0.000000D+00 E= 2.840482D+00
MO Center= -7.8D-02, 6.5D-01, 1.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 2.363263 11 H s 320 -2.082898 13 H s
159 2.066127 6 C s 69 1.973337 3 C px
112 -1.940186 4 C dxy 97 1.923521 4 C s
221 -1.851410 8 C s 83 -1.677384 3 C dxy
16 1.621138 1 C py 114 1.619394 4 C dyy
Vector 232 Occ=0.000000D+00 E= 2.865346D+00
MO Center= 2.7D-01, 5.8D-01, -2.9D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.182992 3 C s 14 -2.659054 1 C s
97 1.564172 4 C s 221 -1.508516 8 C s
283 1.305982 10 O s 127 -1.212192 5 C px
300 1.030460 11 H s 320 -1.022499 13 H s
96 0.991693 4 C pz 126 -0.971829 5 C s
Vector 233 Occ=0.000000D+00 E= 2.889662D+00
MO Center= -1.7D-01, 1.6D-01, -2.1D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 2.376331 5 C dxy 310 2.343664 12 H s
180 -2.238094 7 Cl s 191 -1.910373 7 Cl py
169 -1.850734 6 C dxx 143 1.798100 5 C dyy
41 -1.653734 2 C py 330 1.631714 14 H s
128 -1.325763 5 C py 127 -1.227893 5 C px
Vector 234 Occ=0.000000D+00 E= 2.902542D+00
MO Center= 2.2D-01, 1.8D-01, -1.7D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.696923 5 C s 14 -3.029808 1 C s
141 -2.264737 5 C dxy 132 1.859454 5 C py
180 1.814562 7 Cl s 310 -1.708492 12 H s
191 1.669421 7 Cl py 161 1.604966 6 C py
169 1.604549 6 C dxx 74 1.527947 3 C py
Vector 235 Occ=0.000000D+00 E= 2.991795D+00
MO Center= -9.7D-01, 6.8D-01, 2.0D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 5.389000 14 H s 155 5.067939 6 C s
156 4.652282 6 C px 68 3.879622 3 C s
39 -3.631542 2 C s 69 -3.598411 3 C px
41 3.538798 2 C py 169 -2.950599 6 C dxx
310 -2.873389 12 H s 97 -2.839671 4 C s
Vector 236 Occ=0.000000D+00 E= 3.004956D+00
MO Center= -3.5D-01, -1.3D-01, -2.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.650156 4 C s 320 4.347418 13 H s
99 4.235965 4 C py 10 3.706302 1 C s
39 -3.610397 2 C s 126 -3.502636 5 C s
98 -3.134587 4 C px 310 -2.938974 12 H s
93 -2.920204 4 C s 128 -2.851018 5 C py
Vector 237 Occ=0.000000D+00 E= 3.028659D+00
MO Center= -3.6D-01, 4.1D-01, -1.4D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 3.830763 8 C s 130 3.642149 5 C s
72 -3.477667 3 C s 10 -3.343827 1 C s
159 -3.317799 6 C s 73 -2.758212 3 C px
97 -2.687285 4 C s 320 -2.400560 13 H s
102 2.386512 4 C px 14 -2.292554 1 C s
Vector 238 Occ=0.000000D+00 E= 3.048321D+00
MO Center= -4.1D-01, 5.0D-01, 9.5D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.652438 5 C s 225 1.648830 8 C s
283 -1.636938 10 O s 10 1.516133 1 C s
72 -1.383352 3 C s 221 1.212182 8 C s
155 -1.162803 6 C s 320 1.132259 13 H s
68 -1.018423 3 C s 97 0.973779 4 C s
Vector 239 Occ=0.000000D+00 E= 3.087629D+00
MO Center= -3.3D-01, 6.2D-01, 4.7D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.721650 6 C s 126 -1.401562 5 C s
68 1.151151 3 C s 156 1.129366 6 C px
10 -1.106378 1 C s 330 1.101837 14 H s
128 -0.982392 5 C py 320 0.969463 13 H s
11 -0.874079 1 C px 112 0.866130 4 C dxy
Vector 240 Occ=0.000000D+00 E= 3.123664D+00
MO Center= -6.5D-01, 5.6D-01, 1.5D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 -0.930181 3 C pz 125 -0.914617 5 C pz
38 0.853082 2 C pz 154 0.836625 6 C pz
28 0.799611 1 C dyz 9 -0.765444 1 C pz
96 0.701855 4 C pz 84 0.674398 3 C dxz
57 -0.645423 2 C dyz 126 0.645260 5 C s
Vector 241 Occ=0.000000D+00 E= 3.146316D+00
MO Center= 8.7D-01, 6.9D-01, 7.3D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 5.981807 10 O s 126 4.336768 5 C s
39 -4.243515 2 C s 225 3.386411 8 C s
283 -3.142742 10 O s 97 -3.114744 4 C s
68 2.501192 3 C s 10 2.344394 1 C s
159 -2.335430 6 C s 320 -2.303075 13 H s
Vector 242 Occ=0.000000D+00 E= 3.169717D+00
MO Center= 1.7D+00, 5.5D-02, -3.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 8.222985 9 O s 97 -5.780270 4 C s
225 2.978309 8 C s 68 2.911665 3 C s
126 2.872092 5 C s 69 -2.779039 3 C px
279 -2.684988 10 O s 254 -2.650225 9 O s
159 -2.498335 6 C s 267 -2.341328 9 O dyy
Vector 243 Occ=0.000000D+00 E= 3.197077D+00
MO Center= -3.2D-01, 2.9D-01, -1.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.145282 5 C s 97 -3.883515 4 C s
69 -3.056719 3 C px 250 -2.886418 9 O s
99 -2.791384 4 C py 10 2.670592 1 C s
300 -2.603889 11 H s 221 2.480443 8 C s
68 2.242447 3 C s 56 -2.014678 2 C dyy
Vector 244 Occ=0.000000D+00 E= 3.210173D+00
MO Center= 5.8D-01, 6.1D-01, 4.4D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.260212 4 C s 72 -3.842688 3 C s
10 -3.509024 1 C s 279 3.214349 10 O s
225 3.036262 8 C s 39 2.678090 2 C s
283 -2.433651 10 O s 155 2.207872 6 C s
159 -2.156889 6 C s 127 -2.144440 5 C px
Vector 245 Occ=0.000000D+00 E= 3.221848D+00
MO Center= -1.0D-02, 2.6D-01, -3.1D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.220152 6 C s 130 -4.571787 5 C s
39 4.109466 2 C s 10 -3.291936 1 C s
68 -3.260511 3 C s 72 3.179262 3 C s
97 3.163512 4 C s 250 -2.436761 9 O s
132 -2.406485 5 C py 69 2.081623 3 C px
Vector 246 Occ=0.000000D+00 E= 3.259129D+00
MO Center= -2.8D-03, 5.7D-01, -6.4D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.903815 5 C s 72 -2.555246 3 C s
225 2.433774 8 C s 97 -2.184919 4 C s
10 1.987698 1 C s 159 -1.694563 6 C s
14 -1.619159 1 C s 126 -1.415155 5 C s
279 1.347442 10 O s 157 -1.149577 6 C py
Vector 247 Occ=0.000000D+00 E= 3.287074D+00
MO Center= -1.2D-01, 8.4D-01, 2.1D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.412458 3 C s 10 2.665441 1 C s
97 -2.598918 4 C s 279 1.989809 10 O s
130 1.915673 5 C s 126 -1.746592 5 C s
155 -1.409279 6 C s 310 -1.275464 12 H s
99 -1.253713 4 C py 69 -1.177571 3 C px
Vector 248 Occ=0.000000D+00 E= 3.296664D+00
MO Center= -1.8D-01, 2.7D-01, -3.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.317300 1 C s 126 -1.972762 5 C s
279 1.764643 10 O s 130 1.557566 5 C s
97 -1.442551 4 C s 157 -1.365579 6 C py
250 -1.330753 9 O s 72 -1.314451 3 C s
310 -1.126439 12 H s 68 1.073938 3 C s
Vector 249 Occ=0.000000D+00 E= 3.316864D+00
MO Center= -2.5D-01, 4.7D-01, -2.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.338082 1 C s 97 -3.031328 4 C s
68 2.797679 3 C s 72 2.063061 3 C s
221 -1.868596 8 C s 250 -1.803314 9 O s
16 1.627372 1 C py 43 -1.551981 2 C s
225 -1.530612 8 C s 14 -1.462644 1 C s
Vector 250 Occ=0.000000D+00 E= 3.335439D+00
MO Center= -7.2D-01, 5.4D-01, 2.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.425146 4 C s 10 -2.975667 1 C s
39 -2.979867 2 C s 70 2.552143 3 C py
14 2.153664 1 C s 16 -1.826501 1 C py
68 1.665710 3 C s 279 1.596555 10 O s
72 -1.523299 3 C s 40 -1.474538 2 C px
Vector 251 Occ=0.000000D+00 E= 3.341180D+00
MO Center= -7.3D-01, 7.5D-01, 4.9D-04, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -5.943171 3 C s 10 5.904420 1 C s
97 -5.794023 4 C s 130 5.706872 5 C s
155 -4.375217 6 C s 156 -2.930359 6 C px
68 2.907030 3 C s 15 2.477870 1 C px
70 -2.299037 3 C py 128 2.263551 5 C py
Vector 252 Occ=0.000000D+00 E= 3.350853D+00
MO Center= -4.0D-01, 5.3D-01, -1.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.303159 1 C s 39 -6.187668 2 C s
72 4.605984 3 C s 68 -4.445586 3 C s
126 4.448497 5 C s 97 -3.927569 4 C s
330 -3.124306 14 H s 11 2.901515 1 C px
40 2.347363 2 C px 6 -2.275098 1 C s
Vector 253 Occ=0.000000D+00 E= 3.367125D+00
MO Center= 2.0D-01, 5.9D-01, -1.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.435768 2 C s 68 -7.349765 3 C s
155 6.244759 6 C s 10 -5.722462 1 C s
72 -5.482136 3 C s 126 -4.277140 5 C s
97 3.348872 4 C s 41 -3.284876 2 C py
12 2.832577 1 C py 99 2.711172 4 C py
Vector 254 Occ=0.000000D+00 E= 3.396771D+00
MO Center= -5.6D-01, 7.4D-01, -1.2D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.030213 3 C s 39 -2.626837 2 C s
130 -2.496522 5 C s 41 2.466160 2 C py
69 -2.422265 3 C px 160 2.419249 6 C px
68 2.167388 3 C s 330 2.016817 14 H s
156 1.918600 6 C px 14 -1.726354 1 C s
Vector 255 Occ=0.000000D+00 E= 3.407050D+00
MO Center= -1.4D-01, 3.0D-01, -7.1D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -8.790036 2 C s 10 8.542063 1 C s
155 -8.573176 6 C s 68 6.895570 3 C s
12 -4.525992 1 C py 156 -4.481348 6 C px
126 4.333796 5 C s 221 -4.092131 8 C s
70 3.770893 3 C py 11 3.003612 1 C px
Vector 256 Occ=0.000000D+00 E= 3.430707D+00
MO Center= 2.3D-01, 3.0D-01, 1.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.410194 5 C s 279 -6.064715 10 O s
155 -5.628920 6 C s 97 -5.469466 4 C s
68 4.130562 3 C s 250 4.025269 9 O s
10 3.797723 1 C s 99 -3.402302 4 C py
128 3.358333 5 C py 223 3.135039 8 C py
Vector 257 Occ=0.000000D+00 E= 3.438018D+00
MO Center= 6.0D-01, 6.9D-01, -2.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.596827 4 C s 126 -3.197196 5 C s
39 -2.925049 2 C s 70 2.131150 3 C py
279 2.019755 10 O s 72 -1.794787 3 C s
10 1.527594 1 C s 99 1.400685 4 C py
237 -1.306560 8 C dxz 128 -1.290809 5 C py
Vector 258 Occ=0.000000D+00 E= 3.450955D+00
MO Center= 2.0D-02, 6.1D-01, -5.6D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.496866 1 C s 279 2.218909 10 O s
25 -1.961073 1 C dxy 69 1.751502 3 C px
221 -1.719853 8 C s 99 1.568807 4 C py
54 -1.552240 2 C dxy 130 -1.545972 5 C s
10 -1.365958 1 C s 70 1.338694 3 C py
Vector 259 Occ=0.000000D+00 E= 3.475182D+00
MO Center= -2.3D-01, 1.0D+00, -8.4D-04, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.718941 3 C s 97 -4.661788 4 C s
14 4.577078 1 C s 126 4.471447 5 C s
155 -4.182631 6 C s 72 -3.685449 3 C s
12 -3.563017 1 C py 10 3.265298 1 C s
156 -3.180598 6 C px 70 -2.884655 3 C py
Vector 260 Occ=0.000000D+00 E= 3.502029D+00
MO Center= -4.1D-01, 4.7D-01, 6.0D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.354345 3 C s 155 -6.465088 6 C s
130 -6.165709 5 C s 10 6.075634 1 C s
68 4.585342 3 C s 126 4.387704 5 C s
41 3.528127 2 C py 225 -3.496260 8 C s
97 -3.210056 4 C s 12 -3.007907 1 C py
Vector 261 Occ=0.000000D+00 E= 3.533160D+00
MO Center= 8.8D-02, 3.8D-01, -3.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.466036 5 C s 221 -6.317011 8 C s
155 -5.832046 6 C s 68 4.365294 3 C s
128 3.307949 5 C py 97 -3.251182 4 C s
156 -2.438464 6 C px 98 2.411288 4 C px
10 2.172194 1 C s 310 -2.173401 12 H s
Vector 262 Occ=0.000000D+00 E= 3.544075D+00
MO Center= -8.2D-01, 8.5D-01, 2.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.900357 3 C s 221 1.683069 8 C s
10 1.626500 1 C s 279 -1.618113 10 O s
130 -1.522454 5 C s 225 -1.436121 8 C s
54 -1.173433 2 C dxy 39 -1.163317 2 C s
70 -1.089372 3 C py 40 1.073095 2 C px
Vector 263 Occ=0.000000D+00 E= 3.556517D+00
MO Center= -6.5D-01, 4.2D-01, 1.5D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.612501 2 C s 69 2.452461 3 C px
97 2.251791 4 C s 10 -2.023161 1 C s
250 -1.733400 9 O s 221 -1.619661 8 C s
279 1.471965 10 O s 223 -1.346301 8 C py
68 -1.322427 3 C s 222 1.282730 8 C px
Vector 264 Occ=0.000000D+00 E= 3.565864D+00
MO Center= -6.3D-02, 6.4D-01, 1.4D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.613040 3 C s 97 -3.097697 4 C s
10 2.702306 1 C s 68 2.445541 3 C s
130 -2.387185 5 C s 69 -2.239324 3 C px
279 -2.072978 10 O s 39 -1.769517 2 C s
250 1.758992 9 O s 40 1.717996 2 C px
Vector 265 Occ=0.000000D+00 E= 3.578679D+00
MO Center= -4.1D-01, 3.8D-01, 7.5D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.891451 4 C s 68 -4.073160 3 C s
39 2.589131 2 C s 99 2.498882 4 C py
69 2.484127 3 C px 330 2.315412 14 H s
320 1.785352 13 H s 159 1.699736 6 C s
250 -1.700003 9 O s 73 1.644494 3 C px
Vector 266 Occ=0.000000D+00 E= 3.605228D+00
MO Center= -2.9D-01, 1.8D-01, 9.3D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.187996 2 C s 68 -3.917108 3 C s
69 3.744527 3 C px 10 -3.320936 1 C s
97 3.276828 4 C s 126 -2.719745 5 C s
221 -2.295740 8 C s 41 -2.018705 2 C py
99 1.928856 4 C py 330 1.898570 14 H s
Vector 267 Occ=0.000000D+00 E= 3.609875D+00
MO Center= 1.9D-01, 8.6D-01, -1.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.384278 2 C s 126 -8.633477 5 C s
68 -8.562625 3 C s 10 -8.160640 1 C s
97 7.249038 4 C s 69 7.073224 3 C px
155 6.921941 6 C s 41 -4.686893 2 C py
300 -4.530745 11 H s 221 -4.356479 8 C s
Vector 268 Occ=0.000000D+00 E= 3.653341D+00
MO Center= 1.0D+00, 6.4D-01, -2.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.479182 3 C s 225 -4.535305 8 C s
10 -4.239894 1 C s 69 4.197773 3 C px
155 4.031182 6 C s 39 3.719560 2 C s
159 3.696609 6 C s 130 -3.345058 5 C s
222 3.246482 8 C px 126 -2.950726 5 C s
Vector 269 Occ=0.000000D+00 E= 3.683028D+00
MO Center= -4.5D-01, 5.5D-01, 4.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.202220 6 C s 126 -3.293764 5 C s
221 -3.307588 8 C s 225 2.723766 8 C s
69 2.396572 3 C px 10 -2.312666 1 C s
14 -2.087605 1 C s 53 -2.079745 2 C dxx
127 2.009687 5 C px 159 -1.991229 6 C s
Vector 270 Occ=0.000000D+00 E= 3.695548D+00
MO Center= -1.4D-01, 4.0D-01, -3.1D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -3.957615 6 C s 10 3.759954 1 C s
39 -3.747902 2 C s 69 -3.023265 3 C px
126 2.819234 5 C s 84 2.072377 3 C dxz
320 -2.067013 13 H s 93 1.920387 4 C s
111 1.726467 4 C dxx 98 1.684989 4 C px
Vector 271 Occ=0.000000D+00 E= 3.728765D+00
MO Center= -1.4D-01, 7.4D-01, 3.6D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 3.147088 8 C s 159 -2.476193 6 C s
69 2.210800 3 C px 43 1.830054 2 C s
130 -1.775873 5 C s 15 -1.742413 1 C px
11 1.402991 1 C px 99 1.388683 4 C py
68 -1.319927 3 C s 114 1.309909 4 C dyy
Vector 272 Occ=0.000000D+00 E= 3.735799D+00
MO Center= -7.9D-01, 7.2D-01, 2.5D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -7.763415 3 C s 39 7.388641 2 C s
155 7.379012 6 C s 97 6.800947 4 C s
126 -6.528702 5 C s 10 -5.730320 1 C s
14 -5.051673 1 C s 41 -4.649009 2 C py
69 3.898792 3 C px 128 -3.551712 5 C py
Vector 273 Occ=0.000000D+00 E= 3.759274D+00
MO Center= 3.2D-01, 5.7D-01, -5.0D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 4.152565 3 C py 279 3.629664 10 O s
250 -3.429979 9 O s 97 3.288295 4 C s
310 3.075059 12 H s 300 -2.915110 11 H s
39 -2.823813 2 C s 56 -2.644187 2 C dyy
35 -2.392652 2 C s 14 2.227529 1 C s
Vector 274 Occ=0.000000D+00 E= 3.782414D+00
MO Center= 6.9D-01, 4.8D-01, -2.7D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.660583 1 C s 72 -3.625797 3 C s
44 2.862852 2 C px 68 2.807914 3 C s
221 -2.645450 8 C s 225 -2.529342 8 C s
56 -2.353104 2 C dyy 159 2.165740 6 C s
35 -1.837087 2 C s 83 -1.802981 3 C dxy
Vector 275 Occ=0.000000D+00 E= 3.812007D+00
MO Center= 1.8D+00, 2.0D+00, 5.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 3.534264 3 C px 155 3.522244 6 C s
39 3.310417 2 C s 126 -3.045291 5 C s
97 3.006206 4 C s 10 -2.826314 1 C s
41 -2.621055 2 C py 68 -2.308057 3 C s
221 -1.752717 8 C s 98 -1.540227 4 C px
Vector 276 Occ=0.000000D+00 E= 3.882213D+00
MO Center= 2.5D-01, 6.0D-01, 1.7D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 13.750396 4 C s 126 -13.218048 5 C s
155 10.544134 6 C s 68 -10.100430 3 C s
10 -9.099943 1 C s 25 7.602927 1 C dxy
39 7.353299 2 C s 54 5.493868 2 C dxy
156 5.059569 6 C px 300 4.685936 11 H s
Vector 277 Occ=0.000000D+00 E= 3.931954D+00
MO Center= -1.4D+00, 1.4D+00, 1.9D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.095448 3 C s 126 6.960219 5 C s
97 -6.273397 4 C s 39 -5.841229 2 C s
155 -5.178370 6 C s 10 4.334557 1 C s
25 -3.873710 1 C dxy 54 -3.080054 2 C dxy
69 -2.338341 3 C px 156 -2.248008 6 C px
Vector 278 Occ=0.000000D+00 E= 3.942359D+00
MO Center= 2.9D-01, 7.4D-01, -2.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.636610 2 C s 68 -9.577554 3 C s
126 -7.920354 5 C s 155 6.149765 6 C s
97 5.330409 4 C s 10 -5.250527 1 C s
25 4.596774 1 C dxy 41 -3.909212 2 C py
112 -3.645374 4 C dxy 70 -3.311461 3 C py
Vector 279 Occ=0.000000D+00 E= 3.952260D+00
MO Center= -4.5D-01, 6.6D-01, 2.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -7.579662 5 C s 97 7.455272 4 C s
68 -6.174208 3 C s 155 4.871978 6 C s
10 -4.732149 1 C s 39 4.497478 2 C s
54 4.469104 2 C dxy 83 -3.970053 3 C dxy
25 3.638951 1 C dxy 99 3.314028 4 C py
Vector 280 Occ=0.000000D+00 E= 3.980172D+00
MO Center= -1.2D+00, 3.5D-01, 1.9D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.988953 3 C s 126 1.691181 5 C s
39 -1.672052 2 C s 221 -1.385699 8 C s
83 1.377428 3 C dxy 97 -1.372291 4 C s
10 1.217544 1 C s 14 1.073642 1 C s
25 -0.942329 1 C dxy 155 -0.917162 6 C s
Vector 281 Occ=0.000000D+00 E= 3.986579D+00
MO Center= 3.6D-01, 1.1D-01, -4.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.191387 2 C s 130 -1.583111 5 C s
10 -1.511823 1 C s 126 -1.271694 5 C s
83 -1.226805 3 C dxy 72 1.201589 3 C s
68 -1.183369 3 C s 97 0.870314 4 C s
325 -0.856519 13 H pz 40 -0.846490 2 C px
Vector 282 Occ=0.000000D+00 E= 3.998106D+00
MO Center= -7.9D-01, 1.6D+00, -4.1D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -1.095648 8 C s 83 1.036995 3 C dxy
56 0.831533 2 C dyy 315 -0.715907 12 H pz
318 0.687552 12 H pz 155 0.681821 6 C s
305 0.681838 11 H pz 308 -0.667848 11 H pz
57 -0.635645 2 C dyz 196 -0.630188 7 Cl s
Vector 283 Occ=0.000000D+00 E= 4.039545D+00
MO Center= -2.1D-01, 6.7D-01, 7.3D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.344014 3 C s 39 -3.892627 2 C s
155 3.492094 6 C s 97 -3.421262 4 C s
54 3.164984 2 C dxy 72 -3.144848 3 C s
225 2.691532 8 C s 151 -2.410950 6 C s
112 -2.381224 4 C dxy 310 -2.202596 12 H s
Vector 284 Occ=0.000000D+00 E= 4.073732D+00
MO Center= 9.6D-03, 8.7D-01, 9.7D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.158837 4 C s 320 3.513537 13 H s
112 3.435465 4 C dxy 68 -3.337947 3 C s
14 -3.288155 1 C s 82 3.287976 3 C dxx
114 -3.103695 4 C dyy 93 -3.078198 4 C s
83 2.812854 3 C dxy 72 2.378337 3 C s
Vector 285 Occ=0.000000D+00 E= 4.083732D+00
MO Center= -6.2D-01, 1.1D+00, 5.1D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -11.084282 6 C s 10 10.949977 1 C s
97 -10.957923 4 C s 126 10.193715 5 C s
68 8.170676 3 C s 39 -4.789578 2 C s
300 4.737262 11 H s 6 -4.521127 1 C s
156 -3.855570 6 C px 27 -3.704470 1 C dyy
Vector 286 Occ=0.000000D+00 E= 4.098409D+00
MO Center= -7.1D-02, 3.7D-01, 2.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -7.387101 3 C s 39 6.845544 2 C s
155 6.781779 6 C s 10 -5.896128 1 C s
169 -5.673314 6 C dxx 330 5.197868 14 H s
151 -4.031200 6 C s 300 -3.545689 11 H s
56 -3.500743 2 C dyy 27 3.356442 1 C dyy
Vector 287 Occ=0.000000D+00 E= 4.115547D+00
MO Center= -3.4D-01, 9.6D-01, 1.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.981560 2 C s 10 -6.978777 1 C s
310 4.648165 12 H s 35 -3.864626 2 C s
56 -3.611959 2 C dyy 330 -3.198521 14 H s
155 3.012656 6 C s 72 -2.906047 3 C s
41 -2.819049 2 C py 169 2.578298 6 C dxx
Vector 288 Occ=0.000000D+00 E= 4.151345D+00
MO Center= -5.8D-01, 7.4D-01, 7.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.816341 5 C s 93 4.224721 4 C s
320 -4.085661 13 H s 82 -3.785274 3 C dxx
114 3.735669 4 C dyy 155 -3.723361 6 C s
111 3.599793 4 C dxx 35 3.515213 2 C s
122 -3.399617 5 C s 56 3.348135 2 C dyy
Vector 289 Occ=0.000000D+00 E= 4.175568D+00
MO Center= 5.3D-01, 6.7D-01, 1.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.373712 1 C s 39 -5.280783 2 C s
72 4.574388 3 C s 126 3.795057 5 C s
70 3.760763 3 C py 82 3.640096 3 C dxx
98 3.550633 4 C px 155 -3.013452 6 C s
112 2.425048 4 C dxy 99 2.290600 4 C py
Vector 290 Occ=0.000000D+00 E= 4.194386D+00
MO Center= 2.7D-01, 9.9D-01, 1.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.798891 3 C s 169 -3.638683 6 C dxx
330 3.561887 14 H s 155 -2.697945 6 C s
14 -2.599267 1 C s 39 2.564535 2 C s
141 2.359467 5 C dxy 143 2.000813 5 C dyy
159 1.894374 6 C s 300 -1.868399 11 H s
Vector 291 Occ=0.000000D+00 E= 4.221064D+00
MO Center= 1.3D+00, 1.5D+00, 3.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.636690 3 C s 130 -4.902611 5 C s
6 -2.717735 1 C s 68 -2.573306 3 C s
93 2.516097 4 C s 310 -2.509914 12 H s
320 -2.509024 13 H s 126 2.493492 5 C s
114 2.473433 4 C dyy 112 -2.313160 4 C dxy
Vector 292 Occ=0.000000D+00 E= 4.280728D+00
MO Center= -2.0D+00, 7.1D-01, 6.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 5.587473 6 C py 12 4.003787 1 C py
126 3.754031 5 C s 11 3.712341 1 C px
127 -3.483691 5 C px 40 3.290836 2 C px
128 3.256866 5 C py 10 -2.949450 1 C s
70 -2.816669 3 C py 99 -2.784513 4 C py
Vector 293 Occ=0.000000D+00 E= 4.318105D+00
MO Center= -2.3D-01, 1.3D+00, 2.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.034781 1 C s 39 -5.099164 2 C s
25 -4.748746 1 C dxy 130 4.178793 5 C s
40 3.593400 2 C px 54 -3.482179 2 C dxy
11 3.377026 1 C px 225 3.170267 8 C s
72 -2.969981 3 C s 172 2.905646 6 C dyy
Vector 294 Occ=0.000000D+00 E= 4.359812D+00
MO Center= -1.4D-01, 1.3D+00, 6.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.373416 2 C s 310 -5.190591 12 H s
25 5.105599 1 C dxy 300 4.790375 11 H s
54 4.732761 2 C dxy 68 -4.389963 3 C s
130 -4.227201 5 C s 14 4.035004 1 C s
56 3.837990 2 C dyy 70 -3.583995 3 C py
Vector 295 Occ=0.000000D+00 E= 4.396850D+00
MO Center= -1.3D-01, -2.4D-02, -2.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 7.219691 3 C py 40 -5.764532 2 C px
98 5.345270 4 C px 127 5.333516 5 C px
157 -4.735430 6 C py 99 4.169057 4 C py
11 -3.921004 1 C px 68 -2.804072 3 C s
126 2.805895 5 C s 72 -2.739810 3 C s
Vector 296 Occ=0.000000D+00 E= 4.478132D+00
MO Center= -2.1D-01, 1.6D-01, -1.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.500777 1 C s 85 4.471882 3 C dyy
172 -4.308019 6 C dyy 112 -3.923126 4 C dxy
141 -3.922873 5 C dxy 53 -3.855823 2 C dxx
35 -3.777310 2 C s 64 3.788200 3 C s
24 3.569162 1 C dxx 140 3.474236 5 C dxx
Vector 297 Occ=0.000000D+00 E= 4.540118D+00
MO Center= -7.5D-02, 4.5D-01, -6.9D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -7.957702 3 C s 39 7.328101 2 C s
97 6.842961 4 C s 112 -6.329118 4 C dxy
330 5.773817 14 H s 72 5.055290 3 C s
85 4.831663 3 C dyy 169 -4.754403 6 C dxx
300 -4.235099 11 H s 221 -4.096526 8 C s
Vector 298 Occ=0.000000D+00 E= 4.601681D+00
MO Center= -1.8D+00, -1.9D+00, 1.7D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 11.737935 7 Cl s 196 -8.487987 7 Cl s
155 6.627918 6 C s 179 6.333490 7 Cl s
97 5.876515 4 C s 126 -5.867118 5 C s
68 -4.790350 3 C s 206 -4.500841 7 Cl dxx
209 -4.479096 7 Cl dyy 211 -4.419226 7 Cl dzz
Vector 299 Occ=0.000000D+00 E= 4.675955D+00
MO Center= -9.4D-01, 1.2D+00, 1.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.866188 2 C s 320 2.658086 13 H s
155 2.063784 6 C s 10 2.013386 1 C s
300 -1.926698 11 H s 72 -1.846377 3 C s
112 1.843339 4 C dxy 97 -1.808291 4 C s
126 -1.679866 5 C s 301 -1.610879 11 H s
Vector 300 Occ=0.000000D+00 E= 4.807744D+00
MO Center= -5.0D-01, 3.6D-01, -3.4D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.976822 7 Cl s 68 2.931054 3 C s
155 -2.698960 6 C s 310 -2.679287 12 H s
72 2.478256 3 C s 330 2.371710 14 H s
112 2.221877 4 C dxy 56 2.004462 2 C dyy
169 -1.956298 6 C dxx 130 -1.824054 5 C s
Vector 301 Occ=0.000000D+00 E= 4.927908D+00
MO Center= -4.7D-01, 6.1D-01, -1.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.404495 4 C dxy 225 -2.313494 8 C s
97 -2.204440 4 C s 320 2.146815 13 H s
25 -2.001480 1 C dxy 155 -1.933929 6 C s
73 1.893682 3 C px 180 1.863428 7 Cl s
10 1.650980 1 C s 141 1.648081 5 C dxy
Vector 302 Occ=0.000000D+00 E= 5.011317D+00
MO Center= 2.7D+00, 1.7D+00, 3.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.991792 3 C s 14 -5.308287 1 C s
44 -3.172809 2 C px 130 -2.581204 5 C s
103 -1.756555 4 C py 131 -1.721750 5 C px
102 -1.688592 4 C px 15 -1.658058 1 C px
278 -1.361763 10 O pz 68 -1.157126 3 C s
Vector 303 Occ=0.000000D+00 E= 5.058374D+00
MO Center= 1.8D+00, -2.1D-01, -3.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.255390 5 C s 72 -2.651476 3 C s
102 2.043796 4 C px 39 1.487195 2 C s
10 -1.337178 1 C s 249 -1.204232 9 O pz
155 1.006484 6 C s 245 0.965086 9 O pz
70 -0.946178 3 C py 73 -0.945615 3 C px
Vector 304 Occ=0.000000D+00 E= 5.080110D+00
MO Center= -1.6D-01, 7.2D-02, -1.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.413635 3 C s 130 -2.654217 5 C s
14 -2.423959 1 C s 225 -2.049116 8 C s
221 -2.013802 8 C s 160 1.998034 6 C px
151 -1.666519 6 C s 152 -1.472297 6 C px
131 -1.386628 5 C px 123 -1.338530 5 C px
Vector 305 Occ=0.000000D+00 E= 5.090260D+00
MO Center= 3.1D-01, 5.0D-01, -3.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -2.807172 5 C s 72 2.765687 3 C s
83 2.288167 3 C dxy 132 -1.783436 5 C py
45 1.704723 2 C py 35 1.611590 2 C s
66 -1.589285 3 C py 95 -1.547156 4 C py
37 -1.448952 2 C py 102 -1.404975 4 C px
Vector 306 Occ=0.000000D+00 E= 5.167670D+00
MO Center= -1.2D+00, 1.6D+00, 1.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 4.563516 1 C dxy 169 3.847198 6 C dxx
54 3.827850 2 C dxy 300 3.617263 11 H s
27 -3.368403 1 C dyy 330 -2.975530 14 H s
6 -2.929655 1 C s 97 2.932443 4 C s
56 2.895918 2 C dyy 310 -2.816096 12 H s
Vector 307 Occ=0.000000D+00 E= 5.267185D+00
MO Center= 4.0D-02, 2.9D-01, -8.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.593518 5 C s 170 -2.335608 6 C dxy
153 -2.302259 6 C py 123 2.279625 5 C px
94 2.101231 4 C px 66 2.080260 3 C py
36 -1.906377 2 C px 72 -1.889997 3 C s
7 -1.812389 1 C px 54 1.689237 2 C dxy
Vector 308 Occ=0.000000D+00 E= 5.311817D+00
MO Center= 1.8D+00, 1.1D-01, -2.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 4.177227 3 C dxy 130 2.402813 5 C s
56 2.277867 2 C dyy 72 -2.187300 3 C s
222 1.910490 8 C px 236 1.889181 8 C dxy
69 1.872996 3 C px 66 -1.839598 3 C py
36 1.665737 2 C px 68 1.632457 3 C s
Vector 309 Occ=0.000000D+00 E= 5.614100D+00
MO Center= 2.6D+00, 1.5D+00, 2.9D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 1.796479 10 O px 72 1.783587 3 C s
221 -1.708047 8 C s 130 -1.685918 5 C s
250 -1.574408 9 O s 238 1.440548 8 C dyy
85 -1.400947 3 C dyy 68 1.330466 3 C s
222 1.300664 8 C px 223 -1.207482 8 C py
Vector 310 Occ=0.000000D+00 E= 6.025149D+00
MO Center= 2.6D+00, 1.2D+00, 1.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.923996 3 C s 14 -1.919787 1 C s
218 1.665445 8 C px 112 1.604130 4 C dxy
221 -1.480998 8 C s 85 -1.446022 3 C dyy
277 1.435309 10 O py 82 1.356597 3 C dxx
54 -1.330367 2 C dxy 39 -1.287474 2 C s
Vector 311 Occ=0.000000D+00 E= 6.373823D+00
MO Center= 2.7D+00, 3.9D-01, -1.9D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
236 2.541461 8 C dxy 219 2.426040 8 C py
97 2.365936 4 C s 248 1.712353 9 O py
217 -1.651282 8 C s 250 1.370901 9 O s
70 1.252992 3 C py 85 1.160186 3 C dyy
93 -1.149867 4 C s 265 -1.142388 9 O dxy
Vector 312 Occ=0.000000D+00 E= 6.784750D+00
MO Center= 2.9D+00, 9.5D-02, -3.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 -1.374982 9 O dxz 70 1.344618 3 C py
39 -1.108505 2 C s 262 -0.811292 9 O dyz
266 0.707698 9 O dxz 98 0.670008 4 C px
130 0.599619 5 C s 14 -0.572668 1 C s
291 -0.573039 10 O dyz 97 0.541634 4 C s
Vector 313 Occ=0.000000D+00 E= 6.861517D+00
MO Center= 2.8D+00, 1.4D+00, 2.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
289 1.520564 10 O dxz 70 -1.200179 3 C py
97 -0.993716 4 C s 40 0.917389 2 C px
295 -0.879708 10 O dxz 39 0.865542 2 C s
288 -0.819404 10 O dxy 130 -0.652076 5 C s
294 0.554925 10 O dxy 14 0.547332 1 C s
Vector 314 Occ=0.000000D+00 E= 6.882190D+00
MO Center= 2.9D+00, -2.0D-01, -4.4D-01, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.236658 3 C s 14 -1.236615 1 C s
236 -1.209902 8 C dxy 259 -1.157702 9 O dxy
127 -1.016392 5 C px 126 -0.996749 5 C s
223 -0.990930 8 C py 279 0.935070 10 O s
97 0.876982 4 C s 250 -0.873450 9 O s
Vector 315 Occ=0.000000D+00 E= 6.972810D+00
MO Center= 2.8D+00, 1.3D+00, 1.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 1.105311 10 O dyz 97 -0.906295 4 C s
70 -0.813565 3 C py 72 -0.791204 3 C s
297 -0.775262 10 O dyz 290 -0.704798 10 O dyy
54 -0.655712 2 C dxy 225 0.657799 8 C s
292 0.656357 10 O dzz 159 -0.591592 6 C s
Vector 316 Occ=0.000000D+00 E= 7.083807D+00
MO Center= 2.9D+00, 3.1D-02, -3.5D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 1.001666 9 O dxz 262 -1.005072 9 O dyz
72 -0.823248 3 C s 268 0.801907 9 O dyz
266 -0.781269 9 O dxz 85 0.757890 3 C dyy
289 -0.672994 10 O dxz 239 0.612655 8 C dyz
69 -0.601270 3 C px 112 -0.598132 4 C dxy
Vector 317 Occ=0.000000D+00 E= 7.176665D+00
MO Center= 2.8D+00, 1.1D+00, 1.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 3.133971 10 O s 236 2.183008 8 C dxy
223 -1.837084 8 C py 83 1.709203 3 C dxy
280 -1.437303 10 O px 217 -1.091846 8 C s
254 -1.049426 9 O s 340 -1.050053 15 H s
250 -0.995063 9 O s 298 -0.931978 10 O dzz
Vector 318 Occ=0.000000D+00 E= 7.232644D+00
MO Center= 2.9D+00, 5.6D-01, -1.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.448758 9 O s 279 -2.627181 10 O s
223 1.910582 8 C py 236 1.879697 8 C dxy
83 1.495530 3 C dxy 252 1.351832 9 O py
221 1.098358 8 C s 283 -1.001423 10 O s
235 -0.987163 8 C dxx 291 0.959882 10 O dyz
Vector 319 Occ=0.000000D+00 E= 7.307752D+00
MO Center= 2.9D+00, 5.4D-01, -1.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 3.497443 10 O s 250 2.505666 9 O s
72 -2.434222 3 C s 238 -2.108724 8 C dyy
340 -1.898778 15 H s 14 1.785090 1 C s
280 -1.750794 10 O px 69 1.572523 3 C px
283 -1.431698 10 O s 251 -1.404322 9 O px
Vector 320 Occ=0.000000D+00 E= 7.394164D+00
MO Center= 2.9D+00, 1.0D+00, 5.6D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.676821 9 O s 279 2.869083 10 O s
235 -2.790062 8 C dxx 68 -2.725265 3 C s
225 2.654296 8 C s 39 2.526339 2 C s
217 -2.431610 8 C s 238 -2.005084 8 C dyy
281 -1.852236 10 O py 159 -1.842132 6 C s
Vector 321 Occ=0.000000D+00 E= 7.486390D+00
MO Center= 2.9D+00, 1.4D+00, 2.1D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 1.801664 15 H s 294 1.642176 10 O dxy
279 -1.554831 10 O s 130 1.540053 5 C s
225 1.526052 8 C s 288 -1.501915 10 O dxy
72 -1.441875 3 C s 222 -1.423775 8 C px
159 -1.347425 6 C s 69 -1.251874 3 C px
Vector 322 Occ=0.000000D+00 E= 8.530696D+00
MO Center= -8.3D-01, 3.1D-01, 5.2D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.374838 5 C s 151 3.173704 6 C s
93 2.997366 4 C s 35 2.826824 2 C s
6 2.755463 1 C s 155 2.572812 6 C s
97 2.377808 4 C s 64 2.332567 3 C s
126 2.300034 5 C s 196 -2.192047 7 Cl s
Vector 323 Occ=0.000000D+00 E= 8.662304D+00
MO Center= -6.6D-01, 5.7D-01, 2.0D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -4.038689 5 C s 35 3.999418 2 C s
126 -3.256205 5 C s 6 3.134427 1 C s
39 2.901372 2 C s 10 2.505264 1 C s
93 -2.314519 4 C s 97 -1.932824 4 C s
52 -1.818093 2 C dzz 50 -1.806231 2 C dyy
Vector 324 Occ=0.000000D+00 E= 8.680860D+00
MO Center= -4.7D-01, 4.4D-01, -1.9D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.268398 3 C s 151 -3.521079 6 C s
68 3.402540 3 C s 93 3.148299 4 C s
155 -3.123087 6 C s 6 -2.678148 1 C s
72 -2.393867 3 C s 81 -1.954850 3 C dzz
76 -1.929648 3 C dxx 79 -1.918539 3 C dyy
Vector 325 Occ=0.000000D+00 E= 8.839033D+00
MO Center= 2.1D+00, 5.6D-01, -9.7D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 8.090265 8 C s 72 -5.824889 3 C s
217 5.672177 8 C s 130 3.200631 5 C s
232 -3.076438 8 C dyy 229 -3.036029 8 C dxx
234 -3.050687 8 C dzz 238 -3.033651 8 C dyy
240 -2.771856 8 C dzz 225 2.743119 8 C s
Vector 326 Occ=0.000000D+00 E= 8.909600D+00
MO Center= -7.1D-01, 4.2D-01, 4.2D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -7.138937 5 C s 72 6.705396 3 C s
39 5.584936 2 C s 126 5.187958 5 C s
225 -4.909952 8 C s 155 -4.351666 6 C s
68 -3.395963 3 C s 122 3.226120 5 C s
159 3.134701 6 C s 35 3.001051 2 C s
Vector 327 Occ=0.000000D+00 E= 8.919021D+00
MO Center= -7.2D-01, 5.3D-01, 2.8D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -7.154183 3 C s 14 6.869804 1 C s
10 -5.767277 1 C s 97 -5.239875 4 C s
155 4.749338 6 C s 68 4.150008 3 C s
6 -3.085175 1 C s 93 -2.921230 4 C s
151 2.509800 6 C s 64 2.351451 3 C s
Vector 328 Occ=0.000000D+00 E= 9.025572D+00
MO Center= -4.1D-01, 5.6D-01, -4.5D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.230914 3 C s 39 -6.727276 2 C s
97 -6.500230 4 C s 10 6.336300 1 C s
126 5.922015 5 C s 155 -5.638770 6 C s
35 -2.500737 2 C s 64 2.377887 3 C s
6 2.352037 1 C s 93 -2.343383 4 C s
Vector 329 Occ=0.000000D+00 E= 1.434548D+01
MO Center= -2.0D+00, -2.4D+00, 1.8D-02, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 5.536529 7 Cl s 179 4.867107 7 Cl s
196 -3.799198 7 Cl s 177 -3.142987 7 Cl s
200 -2.657760 7 Cl dxx 203 -2.658995 7 Cl dyy
205 -2.659821 7 Cl dzz 206 -2.169030 7 Cl dxx
209 -2.155038 7 Cl dyy 211 -2.160419 7 Cl dzz
Vector 330 Occ=0.000000D+00 E= 1.762545D+01
MO Center= 2.9D+00, 1.1D+00, 9.2D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.499010 10 O s 279 4.623803 10 O s
246 4.403391 9 O s 72 -4.366163 3 C s
250 3.373255 9 O s 225 3.055670 8 C s
287 -2.739509 10 O dxx 292 -2.744322 10 O dzz
290 -2.730029 10 O dyy 130 2.659420 5 C s
Vector 331 Occ=0.000000D+00 E= 1.786097D+01
MO Center= 2.9D+00, 3.3D-01, -2.3D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.248505 9 O s 250 6.222246 9 O s
279 -4.258989 10 O s 275 -4.223648 10 O s
258 -2.750913 9 O dxx 261 -2.748247 9 O dyy
263 -2.750907 9 O dzz 269 -2.349659 9 O dzz
264 -2.332709 9 O dxx 267 -2.297985 9 O dyy
Vector 332 Occ=0.000000D+00 E= 2.586245D+01
MO Center= -2.0D+00, -2.3D+00, 1.8D-02, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 3.444197 7 Cl pz 183 3.412730 7 Cl pz
189 -2.434564 7 Cl pz 192 1.290758 7 Cl pz
195 -0.614878 7 Cl pz 199 0.290002 7 Cl pz
225 0.200536 8 C s 72 -0.185265 3 C s
144 0.174887 5 C dyz 130 0.170857 5 C s
Vector 333 Occ=0.000000D+00 E= 2.622141D+01
MO Center= -2.0D+00, -2.3D+00, 1.8D-02, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.127999 7 Cl px 181 3.109807 7 Cl px
187 -2.275769 7 Cl px 14 2.022114 1 C s
127 -1.893580 5 C px 97 1.838657 4 C s
185 -1.517848 7 Cl py 182 -1.509042 7 Cl py
155 -1.448638 6 C s 98 -1.363530 4 C px
Vector 334 Occ=0.000000D+00 E= 2.766780D+01
MO Center= -2.0D+00, -2.3D+00, 1.8D-02, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.868221 4 C s 155 4.686273 6 C s
126 -4.068784 5 C s 68 -3.798586 3 C s
10 -3.647145 1 C s 182 -3.260044 7 Cl py
185 -3.235929 7 Cl py 128 -2.783262 5 C py
188 2.654627 7 Cl py 39 2.525474 2 C s
Vector 335 Occ=0.000000D+00 E= 3.452629D+01
MO Center= -7.4D-01, 5.1D-01, 4.4D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.005888 1 C s 6 2.761851 1 C s
126 2.772666 5 C s 97 2.737756 4 C s
151 2.723132 6 C s 196 -2.728643 7 Cl s
35 2.679764 2 C s 93 2.650529 4 C s
122 2.404018 5 C s 155 2.348984 6 C s
Vector 336 Occ=0.000000D+00 E= 3.564623D+01
MO Center= -1.0D-02, 3.4D-01, -1.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 6.995363 8 C s 155 -5.820162 6 C s
151 -3.984942 6 C s 97 3.634337 4 C s
217 3.340225 8 C s 147 3.075965 6 C s
213 -2.945228 8 C s 68 -2.675763 3 C s
169 2.396464 6 C dxx 238 -2.140388 8 C dyy
Vector 337 Occ=0.000000D+00 E= 3.583583D+01
MO Center= 2.9D-03, 7.2D-01, -1.4D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.368720 2 C s 35 4.202382 2 C s
93 -3.838568 4 C s 130 -3.655912 5 C s
31 -3.275583 2 C s 97 -3.262411 4 C s
14 2.981646 1 C s 89 2.729755 4 C s
221 2.592089 8 C s 53 -2.450868 2 C dxx
Vector 338 Occ=0.000000D+00 E= 3.591253D+01
MO Center= -8.4D-01, 9.5D-01, 1.1D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 -8.075771 1 C s 10 7.746710 1 C s
72 7.576784 3 C s 6 4.051937 1 C s
97 3.858668 4 C s 68 -3.687093 3 C s
2 -3.468131 1 C s 126 -3.164988 5 C s
155 -3.087925 6 C s 16 2.786747 1 C py
Vector 339 Occ=0.000000D+00 E= 3.606076D+01
MO Center= 4.1D-01, 6.4D-01, -2.8D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.685484 3 C s 130 -6.134861 5 C s
221 -5.507063 8 C s 225 -4.572215 8 C s
155 -4.408554 6 C s 217 -3.516938 8 C s
159 3.354810 6 C s 39 3.231376 2 C s
126 3.137741 5 C s 35 2.876046 2 C s
Vector 340 Occ=0.000000D+00 E= 3.613615D+01
MO Center= -1.3D-01, -1.5D-02, -1.3D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.867371 3 C s 68 -6.275101 3 C s
130 -5.568046 5 C s 126 5.440768 5 C s
64 -4.673575 3 C s 225 -4.200589 8 C s
122 4.027980 5 C s 60 3.430688 3 C s
118 -2.989796 5 C s 143 -2.651406 5 C dyy
Vector 341 Occ=0.000000D+00 E= 3.648220D+01
MO Center= -3.8D-01, 2.9D-01, -7.7D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.537570 4 C s 126 -5.123301 5 C s
68 -5.029491 3 C s 39 3.866168 2 C s
155 3.847851 6 C s 10 -3.568932 1 C s
221 3.571671 8 C s 93 3.121407 4 C s
35 3.078250 2 C s 151 2.968209 6 C s
Vector 342 Occ=0.000000D+00 E= 6.693829D+01
MO Center= 2.9D+00, 8.4D-01, -1.2D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.722126 3 C s 250 -4.070500 9 O s
275 -4.088175 10 O s 279 -3.948516 10 O s
246 -3.536620 9 O s 225 -3.476957 8 C s
271 3.242767 10 O s 130 -2.884664 5 C s
242 2.861664 9 O s 283 2.126775 10 O s
Vector 343 Occ=0.000000D+00 E= 6.763404D+01
MO Center= 2.9D+00, 5.8D-01, -1.2D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 5.880801 9 O s 279 -4.957179 10 O s
246 3.864946 9 O s 275 -3.449910 10 O s
242 -3.284502 9 O s 271 2.904367 10 O s
283 2.146926 10 O s 241 2.040095 9 O s
269 -1.985336 9 O dzz 264 -1.971990 9 O dxx
Vector 344 Occ=0.000000D+00 E= 2.211154D+02
MO Center= -2.0D+00, -2.3D+00, 1.8D-02, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 1.979248 7 Cl s 177 -1.767253 7 Cl s
175 -1.555325 7 Cl s 180 1.239616 7 Cl s
179 1.087399 7 Cl s 196 -0.871392 7 Cl s
178 0.772402 7 Cl s 200 -0.627857 7 Cl dxx
203 -0.628035 7 Cl dyy 205 -0.628275 7 Cl dzz
center of mass
--------------
x = -0.00939306 y = -0.14043176 z = -0.01790057
moments of inertia (a.u.)
------------------
1284.254814102261 -795.349407560899 36.986005906768
-795.349407560899 2118.437779928423 -45.963858901909
36.986005906768 -45.963858901909 3355.481075956066
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 -1.387050 -0.409805 -0.409805 -0.567440
1 0 1 0 1.298402 2.109074 2.109074 -2.919746
1 0 0 1 0.446623 0.582015 0.582015 -0.717406
2 2 0 0 -56.341449 -565.704715 -565.704715 1075.067981
2 1 1 0 -0.672633 -194.289610 -194.289610 387.906586
2 1 0 1 2.132884 9.121973 9.121973 -16.111062
2 0 2 0 -42.823820 -351.771630 -351.771630 660.719441
2 0 1 1 0.805038 -12.898855 -12.898855 26.602749
2 0 0 2 -49.013589 -30.946713 -30.946713 12.879837
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 15
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 348
number of shells: 144
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
Cl 1.00 88 18.0 590
O 0.60 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 754
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=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.713721 3.062568 0.058068 -0.000074 -0.000014 0.000423
2 C -0.095193 3.259541 -0.006865 -0.000032 -0.000042 -0.000533
3 C 1.393981 1.082404 -0.054491 0.000062 -0.000117 0.000449
4 C 0.241899 -1.290126 -0.069497 0.000012 0.000037 -0.000138
5 C -2.367835 -1.450240 0.014623 0.000074 0.000107 -0.000069
6 C -3.868307 0.705786 0.079645 -0.000060 0.000075 0.000053
7 Cl -3.814663 -4.433671 0.034614 -0.000034 -0.000141 0.000052
8 C 4.227059 1.141262 -0.154546 -0.000006 0.000199 0.000006
9 O 5.479164 -0.587199 -0.920456 0.000044 0.000003 -0.000072
10 O 5.373608 3.279006 0.681601 0.000096 -0.000239 0.000122
11 H -3.865096 4.749480 0.072626 -0.000028 0.000022 -0.000046
12 H 0.751514 5.119472 -0.088183 0.000036 0.000077 0.000013
13 H 1.402088 -2.965159 -0.148339 0.000031 -0.000041 -0.000019
14 H -5.900812 0.535749 0.131044 -0.000028 0.000014 -0.000119
15 H 4.164669 4.411482 1.436222 -0.000094 0.000060 -0.000121
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 62.41 |
----------------------------------------
| WALL | 0.03 | 62.49 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 10 -880.58156344 -4.1D-06 0.00015 0.00005 0.00327 0.01431 3772.3
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 1.39000 0.00010
2 Stretch 1 6 1.38882 -0.00002
3 Stretch 1 11 1.08081 0.00003
4 Stretch 2 3 1.39605 0.00010
5 Stretch 2 12 1.08228 0.00008
6 Stretch 3 4 1.39571 -0.00002
7 Stretch 3 8 1.50046 0.00004
8 Stretch 4 5 1.38432 0.00005
9 Stretch 4 13 1.07905 0.00005
10 Stretch 5 6 1.39045 0.00011
11 Stretch 5 7 1.75465 0.00014
12 Stretch 6 14 1.07966 0.00002
13 Stretch 8 9 1.19996 0.00005
14 Stretch 8 10 1.35780 -0.00015
15 Stretch 10 15 0.96326 0.00005
16 Bend 1 2 3 120.08451 0.00001
17 Bend 1 2 12 118.80833 -0.00001
18 Bend 1 6 5 119.03989 -0.00002
19 Bend 1 6 14 120.88419 0.00000
20 Bend 2 1 6 120.40415 -0.00002
21 Bend 2 1 11 120.01373 0.00001
22 Bend 2 3 4 119.72773 -0.00001
23 Bend 2 3 8 123.19636 0.00002
24 Bend 3 2 12 121.06988 -0.00001
25 Bend 3 4 5 119.38242 0.00001
26 Bend 3 4 13 119.38110 -0.00001
27 Bend 3 8 9 123.21674 0.00001
28 Bend 3 8 10 116.88925 0.00002
29 Bend 4 3 8 117.05936 -0.00000
30 Bend 4 5 6 121.34956 0.00003
31 Bend 4 5 7 119.37757 -0.00004
32 Bend 5 4 13 121.23645 -0.00000
33 Bend 5 6 14 120.07415 0.00002
34 Bend 6 1 11 119.57913 0.00000
35 Bend 6 5 7 119.27279 0.00001
36 Bend 8 10 15 110.89495 -0.00005
37 Bend 9 8 10 119.89381 -0.00002
38 Torsion 1 2 3 4 0.82257 0.00008
39 Torsion 1 2 3 8 179.29797 0.00004
40 Torsion 1 6 5 4 0.03241 0.00001
41 Torsion 1 6 5 7 -179.86472 -0.00002
42 Torsion 2 1 6 5 -0.51771 0.00003
43 Torsion 2 1 6 14 179.96560 0.00006
44 Torsion 2 3 4 5 -1.29356 -0.00004
45 Torsion 2 3 4 13 178.64556 -0.00003
46 Torsion 2 3 8 9 -157.52603 0.00002
47 Torsion 2 3 8 10 22.63807 0.00004
48 Torsion 3 2 1 6 0.08994 -0.00007
49 Torsion 3 2 1 11 -179.27836 -0.00002
50 Torsion 3 4 5 6 0.87424 -0.00000
51 Torsion 3 4 5 7 -179.22873 0.00002
52 Torsion 3 8 10 15 7.22958 -0.00007
53 Torsion 4 3 2 12 -176.93010 0.00002
54 Torsion 4 3 8 9 20.98729 -0.00001
55 Torsion 4 3 8 10 -158.84861 0.00000
56 Torsion 4 5 6 14 179.55311 -0.00002
57 Torsion 5 4 3 8 -179.86097 -0.00000
58 Torsion 5 6 1 11 178.85333 -0.00002
59 Torsion 6 1 2 12 177.89316 -0.00002
60 Torsion 6 5 4 13 -179.06371 -0.00001
61 Torsion 7 5 4 13 0.83332 0.00001
62 Torsion 7 5 6 14 -0.34403 -0.00004
63 Torsion 8 3 2 12 1.54530 -0.00002
64 Torsion 8 3 4 13 0.07814 0.00001
65 Torsion 9 8 10 15 -172.61206 -0.00006
66 Torsion 11 1 2 12 -1.47514 0.00004
67 Torsion 11 1 6 14 -0.66336 0.00000
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=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
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 : 15
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 348
number of shells: 144
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
Cl 1.00 88 18.0 590
O 0.60 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 754
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 : 8.88720E-07
Largest S eigenvalue : 7.58937E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
8.89D-07 1.76D-06 4.68D-06 7.59D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 3775.9
Time prior to 1st pass: 3775.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250070
Stack Space remaining (MW): 62.26 62256996
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -880.5815502312 -1.43D+03 1.09D-04 8.81D-05 3800.4
d= 0,ls=0.0,diis 2 -880.5815656300 -1.54D-05 9.28D-06 1.63D-06 3824.8
d= 0,ls=0.0,diis 3 -880.5815658049 -1.75D-07 4.91D-06 4.06D-07 3849.3
Total DFT energy = -880.581565804851
One electron energy = -2296.675346997956
Coulomb energy = 951.690773661629
Exchange-Corr. energy = -85.326045143288
Nuclear repulsion energy = 549.729052674764
Numeric. integr. density = 80.000005788541
Total iterative time = 73.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.015708D+02
MO Center= -2.0D+00, -2.3D+00, 1.6D-02, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.653933 7 Cl s 175 0.411634 7 Cl s
Vector 2 Occ=2.000000D+00 E=-1.919203D+01
MO Center= 2.8D+00, 1.7D+00, 3.6D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.552680 10 O s 271 0.463342 10 O s
279 0.034576 10 O s 72 -0.025225 3 C s
Vector 3 Occ=2.000000D+00 E=-1.912898D+01
MO Center= 2.9D+00, -3.1D-01, -4.8D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.552661 9 O s 242 0.463366 9 O s
250 0.039337 9 O s
Vector 4 Occ=2.000000D+00 E=-1.032621D+01
MO Center= 2.2D+00, 6.0D-01, -8.2D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.565295 8 C s 213 0.453031 8 C s
221 0.065737 8 C s 72 -0.043906 3 C s
217 0.031719 8 C s
Vector 5 Occ=2.000000D+00 E=-1.026626D+01
MO Center= -1.3D+00, -7.7D-01, 7.5D-03, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565247 5 C s 118 0.452800 5 C s
126 0.050536 5 C s 130 -0.043247 5 C s
122 0.036230 5 C s 72 0.031212 3 C s
Vector 6 Occ=2.000000D+00 E=-1.022814D+01
MO Center= 7.4D-01, 5.7D-01, -3.0D-02, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564663 3 C s 60 0.452183 3 C s
72 -0.057022 3 C s 68 0.052249 3 C s
64 0.035949 3 C s 14 0.026613 1 C s
225 0.025994 8 C s
Vector 7 Occ=2.000000D+00 E=-1.022065D+01
MO Center= -5.9D-02, 1.7D+00, -2.9D-03, r^2= 4.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.562739 2 C s 31 0.450756 2 C s
1 0.047638 1 C s 39 0.043820 2 C s
35 0.040317 2 C s 2 0.038249 1 C s
130 -0.032299 5 C s
Vector 8 Occ=2.000000D+00 E=-1.021823D+01
MO Center= -2.0D+00, 4.6D-01, 4.2D-02, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.546096 6 C s 147 0.437525 6 C s
1 0.144447 1 C s 2 0.115815 1 C s
155 0.052806 6 C s 72 -0.035821 3 C s
151 0.035228 6 C s
Vector 9 Occ=2.000000D+00 E=-1.021704D+01
MO Center= -1.5D+00, 1.5D+00, 3.1D-02, r^2= 1.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.544296 1 C s 2 0.436072 1 C s
146 -0.145433 6 C s 147 -0.116444 6 C s
10 0.051727 1 C s 30 -0.045050 2 C s
14 -0.037163 1 C s 72 0.036889 3 C s
31 -0.036023 2 C s 6 0.034753 1 C s
Vector 10 Occ=2.000000D+00 E=-1.021526D+01
MO Center= 1.3D-01, -6.8D-01, -3.7D-02, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.565000 4 C s 89 0.452582 4 C s
97 0.043615 4 C s 93 0.039052 4 C s
14 -0.033205 1 C s
Vector 11 Occ=2.000000D+00 E=-9.485124D+00
MO Center= -2.0D+00, -2.3D+00, 1.6D-02, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.612123 7 Cl s 177 0.500742 7 Cl s
176 -0.327278 7 Cl s 175 -0.121773 7 Cl s
Vector 12 Occ=2.000000D+00 E=-7.249599D+00
MO Center= -2.0D+00, -2.3D+00, 1.6D-02, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 1.109301 7 Cl py 181 0.539379 7 Cl px
185 0.299989 7 Cl py 184 0.145864 7 Cl px
188 0.047512 7 Cl py
Vector 13 Occ=2.000000D+00 E=-7.239951D+00
MO Center= -2.0D+00, -2.3D+00, 1.6D-02, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.233200 7 Cl pz 186 0.333357 7 Cl pz
189 0.052121 7 Cl pz 181 0.040925 7 Cl px
Vector 14 Occ=2.000000D+00 E=-7.239529D+00
MO Center= -2.0D+00, -2.3D+00, 1.6D-02, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 1.109006 7 Cl px 182 -0.539454 7 Cl py
184 0.299791 7 Cl px 185 -0.145827 7 Cl py
187 0.046782 7 Cl px 183 -0.042742 7 Cl pz
Vector 15 Occ=2.000000D+00 E=-1.122393D+00
MO Center= 2.6D+00, 1.1D+00, 1.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 0.416237 10 O s 279 0.259176 10 O s
246 0.250903 9 O s 217 0.219314 8 C s
250 0.139729 9 O s 271 -0.139784 10 O s
213 -0.096341 8 C s 221 0.092392 8 C s
270 -0.090685 10 O s 242 -0.085213 9 O s
Vector 16 Occ=2.000000D+00 E=-1.041879D+00
MO Center= 2.7D+00, 5.3D-01, -1.2D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 0.411773 9 O s 275 -0.317473 10 O s
250 0.285808 9 O s 279 -0.199438 10 O s
242 -0.141380 9 O s 219 -0.119526 8 C py
271 0.106291 10 O s 217 0.103487 8 C s
215 -0.100430 8 C py 241 -0.091810 9 O s
Vector 17 Occ=2.000000D+00 E=-9.202293D-01
MO Center= -1.1D+00, -4.4D-01, 5.2D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.321367 7 Cl s 122 0.267694 5 C s
93 0.195882 4 C s 151 0.191073 6 C s
178 -0.182461 7 Cl s 35 0.147374 2 C s
64 0.141337 3 C s 6 0.137600 1 C s
180 0.122557 7 Cl s 126 0.103340 5 C s
Vector 18 Occ=2.000000D+00 E=-8.670875D-01
MO Center= -1.0D+00, -5.5D-01, 5.3D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.479078 7 Cl s 178 -0.270162 7 Cl s
35 -0.206135 2 C s 64 -0.203714 3 C s
180 0.197973 7 Cl s 6 -0.166776 1 C s
177 -0.149701 7 Cl s 196 0.139231 7 Cl s
122 0.083565 5 C s 43 -0.081339 2 C s
Vector 19 Occ=2.000000D+00 E=-7.993785D-01
MO Center= -5.6D-01, 5.3D-01, 1.5D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.264018 6 C s 64 -0.257220 3 C s
6 0.253522 1 C s 93 -0.210862 4 C s
155 0.102748 6 C s 147 -0.098840 6 C s
60 0.095753 3 C s 2 -0.092673 1 C s
68 -0.089615 3 C s 217 -0.089713 8 C s
Vector 20 Occ=2.000000D+00 E=-7.682343D-01
MO Center= -7.6D-01, 6.0D-03, 1.1D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.342114 7 Cl s 35 0.271831 2 C s
122 -0.230648 5 C s 93 -0.210323 4 C s
178 -0.190372 7 Cl s 180 0.155536 7 Cl s
151 -0.123478 6 C s 6 0.115058 1 C s
196 0.109909 7 Cl s 177 -0.105430 7 Cl s
Vector 21 Occ=2.000000D+00 E=-6.794819D-01
MO Center= 3.1D-01, 5.9D-01, 3.7D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.249838 8 C s 151 0.226565 6 C s
93 -0.169980 4 C s 64 0.154605 3 C s
246 -0.126960 9 O s 35 -0.120262 2 C s
250 -0.120618 9 O s 123 -0.109324 5 C px
65 0.105944 3 C px 277 -0.101961 10 O py
Vector 22 Occ=2.000000D+00 E=-6.409943D-01
MO Center= -6.0D-01, 6.2D-01, 1.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.244435 1 C s 122 -0.198104 5 C s
35 -0.184394 2 C s 93 0.170938 4 C s
153 0.140939 6 C py 179 0.130545 7 Cl s
66 -0.122247 3 C py 300 0.106066 11 H s
149 0.100026 6 C py 10 0.097021 1 C s
Vector 23 Occ=2.000000D+00 E=-6.326238D-01
MO Center= 1.8D+00, 1.2D+00, 2.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.252119 10 O py 273 0.172155 10 O py
72 -0.163485 3 C s 281 0.163233 10 O py
340 0.151485 15 H s 217 -0.142390 8 C s
278 0.130142 10 O pz 122 -0.127502 5 C s
339 0.127038 15 H s 218 -0.115644 8 C px
Vector 24 Occ=2.000000D+00 E=-5.756703D-01
MO Center= 1.5D-02, 5.3D-01, 5.2D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.160400 3 C px 179 -0.152053 7 Cl s
37 0.146564 2 C py 122 0.136878 5 C s
217 0.132598 8 C s 95 -0.123520 4 C py
310 0.122020 12 H s 64 -0.113975 3 C s
61 0.110684 3 C px 180 -0.110313 7 Cl s
Vector 25 Occ=2.000000D+00 E=-5.270605D-01
MO Center= -5.0D-01, 4.7D-01, 1.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.178120 6 C px 330 -0.150311 14 H s
217 0.136044 8 C s 148 0.126916 6 C px
6 0.125077 1 C s 122 0.124957 5 C s
329 -0.123536 14 H s 93 -0.114642 4 C s
151 -0.109489 6 C s 35 -0.101184 2 C s
Vector 26 Occ=2.000000D+00 E=-5.113860D-01
MO Center= -3.3D-01, 4.5D-01, -7.6D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.170872 6 C py 66 0.167607 3 C py
123 0.162005 5 C px 36 0.150207 2 C px
7 -0.144438 1 C px 94 -0.142512 4 C px
62 0.118199 3 C py 149 0.118487 6 C py
119 0.114460 5 C px 32 0.105907 2 C px
Vector 27 Occ=2.000000D+00 E=-4.789037D-01
MO Center= -8.5D-01, 2.5D-01, 9.9D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.203109 7 Cl py 8 0.151002 1 C py
64 0.151638 3 C s 182 -0.142098 7 Cl py
151 -0.122089 6 C s 180 -0.116718 7 Cl s
300 0.115992 11 H s 124 -0.114157 5 C py
299 0.110958 11 H s 4 0.106095 1 C py
Vector 28 Occ=2.000000D+00 E=-4.723198D-01
MO Center= 2.2D+00, 5.8D-01, -6.8D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.226095 1 C s 220 -0.221494 8 C pz
278 -0.157789 10 O pz 248 0.154270 9 O py
216 -0.149930 8 C pz 250 -0.130900 9 O s
282 -0.131519 10 O pz 277 0.125662 10 O py
72 -0.122003 3 C s 246 -0.118161 9 O s
Vector 29 Occ=2.000000D+00 E=-4.621060D-01
MO Center= -6.4D-01, 7.0D-02, -1.7D-03, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.180803 7 Cl py 95 -0.145150 4 C py
320 0.141397 13 H s 124 -0.134432 5 C py
37 -0.126999 2 C py 182 -0.123493 7 Cl py
300 -0.122043 11 H s 8 -0.119912 1 C py
7 0.112563 1 C px 180 -0.112827 7 Cl s
Vector 30 Occ=2.000000D+00 E=-4.613987D-01
MO Center= 2.2D+00, 8.9D-02, -2.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 0.237715 9 O s 246 0.194924 9 O s
219 0.188030 8 C py 248 -0.174956 9 O py
14 0.173798 1 C s 249 -0.172043 9 O pz
247 0.137492 9 O px 278 -0.134022 10 O pz
215 0.130958 8 C py 244 -0.127278 9 O py
Vector 31 Occ=2.000000D+00 E=-4.219306D-01
MO Center= -2.9D-01, 1.7D-01, 4.4D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.175773 7 Cl pz 125 0.169613 5 C pz
130 -0.137931 5 C s 154 0.129659 6 C pz
14 0.120802 1 C s 225 -0.120401 8 C s
96 0.116539 4 C pz 276 -0.116779 10 O px
183 -0.109963 7 Cl pz 129 0.108501 5 C pz
Vector 32 Occ=2.000000D+00 E=-4.209302D-01
MO Center= 6.1D-02, 7.9D-01, 1.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 -0.219735 10 O px 72 0.214639 3 C s
130 -0.183477 5 C s 280 -0.170726 10 O px
152 -0.151975 6 C px 272 -0.152373 10 O px
279 -0.147987 10 O s 36 -0.120085 2 C px
7 0.113690 1 C px 330 0.110653 14 H s
Vector 33 Occ=2.000000D+00 E=-3.972449D-01
MO Center= 7.3D-01, 4.6D-01, 4.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 0.200705 10 O px 130 0.171531 5 C s
72 -0.161036 3 C s 218 -0.160004 8 C px
280 0.158630 10 O px 279 0.150111 10 O s
225 0.148428 8 C s 248 -0.148131 9 O py
272 0.140178 10 O px 94 -0.137691 4 C px
Vector 34 Occ=2.000000D+00 E=-3.931130D-01
MO Center= -5.8D-01, 2.6D-01, -7.5D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.178003 3 C py 95 -0.166678 4 C py
191 -0.150365 7 Cl py 37 -0.147090 2 C py
153 -0.144953 6 C py 8 0.138030 1 C py
190 -0.130979 7 Cl px 62 0.125314 3 C py
124 0.124723 5 C py 300 0.119836 11 H s
Vector 35 Occ=2.000000D+00 E=-3.599863D-01
MO Center= -9.8D-01, -6.2D-01, 2.9D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.405117 7 Cl pz 183 -0.250894 7 Cl pz
195 0.245971 7 Cl pz 189 0.188069 7 Cl pz
72 0.172632 3 C s 38 -0.158857 2 C pz
67 -0.128157 3 C pz 9 -0.121244 1 C pz
42 -0.119082 2 C pz 34 -0.104202 2 C pz
Vector 36 Occ=2.000000D+00 E=-3.415879D-01
MO Center= 2.5D+00, 7.6D-01, -3.0D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.792346 3 C s 14 -0.489431 1 C s
130 -0.298134 5 C s 44 -0.295957 2 C px
278 0.278880 10 O pz 249 -0.261503 9 O pz
282 0.254826 10 O pz 253 -0.219521 9 O pz
274 0.190689 10 O pz 102 -0.180363 4 C px
Vector 37 Occ=2.000000D+00 E=-3.328959D-01
MO Center= -1.9D+00, -2.1D+00, 1.1D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.486494 7 Cl px 193 0.327768 7 Cl px
181 -0.304543 7 Cl px 191 -0.241604 7 Cl py
187 0.232052 7 Cl px 14 -0.225520 1 C s
194 -0.162597 7 Cl py 182 0.151481 7 Cl py
97 -0.123759 4 C s 155 0.116947 6 C s
Vector 38 Occ=2.000000D+00 E=-3.034108D-01
MO Center= 1.5D+00, 1.9D-01, -2.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.266262 9 O px 251 0.241371 9 O px
243 0.184261 9 O px 248 0.175639 9 O py
252 0.152954 9 O py 72 0.149491 3 C s
130 -0.149051 5 C s 244 0.122344 9 O py
9 -0.118711 1 C pz 154 -0.118664 6 C pz
Vector 39 Occ=2.000000D+00 E=-2.907607D-01
MO Center= 6.6D-01, 2.6D-01, -1.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.214855 9 O px 251 0.195745 9 O px
67 -0.173780 3 C pz 154 0.163173 6 C pz
96 -0.157288 4 C pz 9 0.152076 1 C pz
243 0.148746 9 O px 71 -0.135088 3 C pz
249 0.135598 9 O pz 158 0.134196 6 C pz
Vector 40 Occ=2.000000D+00 E=-2.776267D-01
MO Center= -1.0D+00, -3.7D-01, 9.3D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.324207 7 Cl pz 195 0.235198 7 Cl pz
125 -0.200777 5 C pz 38 0.198189 2 C pz
183 -0.197587 7 Cl pz 42 0.176080 2 C pz
129 -0.167216 5 C pz 189 0.151930 7 Cl pz
96 -0.145221 4 C pz 34 0.131069 2 C pz
Vector 41 Occ=0.000000D+00 E=-7.829631D-02
MO Center= 2.4D-01, 4.5D-01, -3.6D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.387859 3 C pz 162 0.288644 6 C pz
158 0.278733 6 C pz 71 0.251797 3 C pz
46 -0.228078 2 C pz 224 0.209620 8 C pz
154 0.202615 6 C pz 67 0.193889 3 C pz
104 -0.188926 4 C pz 42 -0.182196 2 C pz
Vector 42 Occ=0.000000D+00 E=-5.176622D-02
MO Center= -6.1D-01, 4.8D-01, 4.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -0.437870 2 C pz 17 0.424796 1 C pz
133 -0.384161 5 C pz 104 0.335082 4 C pz
13 0.317070 1 C pz 129 -0.315739 5 C pz
42 -0.296839 2 C pz 100 0.298098 4 C pz
341 -0.240417 15 H s 283 0.228468 10 O s
Vector 43 Occ=0.000000D+00 E=-2.694171D-02
MO Center= 9.2D-02, 2.7D+00, 4.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 -1.546010 11 H s 225 1.478880 8 C s
312 -1.358848 12 H s 43 1.213848 2 C s
132 1.196142 5 C py 73 -1.092986 3 C px
15 -1.080799 1 C px 72 -0.925421 3 C s
130 0.880301 5 C s 196 0.803675 7 Cl s
Vector 44 Occ=0.000000D+00 E=-6.421958D-03
MO Center= -1.5D+00, 1.2D+00, 3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.535617 5 C s 332 -2.074186 14 H s
196 -1.822322 7 Cl s 302 -1.788736 11 H s
160 -1.441504 6 C px 72 -1.421703 3 C s
45 -1.383920 2 C py 312 1.380466 12 H s
16 1.083210 1 C py 342 0.878372 15 H s
Vector 45 Occ=0.000000D+00 E= 5.706096D-05
MO Center= -2.3D+00, -1.6D+00, 3.3D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 5.852811 7 Cl s 132 4.804651 5 C py
72 -2.649909 3 C s 160 -2.189674 6 C px
131 2.150989 5 C px 225 2.079045 8 C s
332 -2.075838 14 H s 198 1.668908 7 Cl py
16 1.431174 1 C py 73 -1.250072 3 C px
Vector 46 Occ=0.000000D+00 E= 9.053534D-03
MO Center= -5.7D-01, 4.6D-01, 2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.549775 5 C s 14 -3.708348 1 C s
72 -3.223980 3 C s 322 -2.930000 13 H s
132 2.340505 5 C py 225 2.345326 8 C s
302 2.329667 11 H s 102 2.036409 4 C px
312 1.889822 12 H s 103 -1.812298 4 C py
Vector 47 Occ=0.000000D+00 E= 1.879686D-02
MO Center= 4.8D-01, 2.8D-01, -1.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.580851 1 C s 130 -2.347492 5 C s
322 1.197095 13 H s 103 1.100576 4 C py
74 -0.889464 3 C py 162 -0.856269 6 C pz
161 -0.816210 6 C py 132 -0.756600 5 C py
302 -0.631855 11 H s 17 0.625171 1 C pz
Vector 48 Occ=0.000000D+00 E= 2.405806D-02
MO Center= -4.5D-01, 7.4D-01, -3.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.527784 3 C s 14 -7.626170 1 C s
103 -3.970396 4 C py 332 3.863008 14 H s
322 -3.547135 13 H s 132 3.463518 5 C py
160 3.324667 6 C px 312 -2.994279 12 H s
15 -2.715768 1 C px 45 2.647268 2 C py
Vector 49 Occ=0.000000D+00 E= 3.213356D-02
MO Center= -9.8D-01, 1.4D+00, 3.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 5.064615 11 H s 312 -4.413688 12 H s
16 -3.485023 1 C py 332 -3.478616 14 H s
15 2.850087 1 C px 45 2.584114 2 C py
103 2.427563 4 C py 160 -2.423105 6 C px
322 2.323755 13 H s 132 -2.072447 5 C py
Vector 50 Occ=0.000000D+00 E= 4.179472D-02
MO Center= -3.2D-01, -1.9D-01, -5.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.064215 3 C s 130 -6.029330 5 C s
102 -2.608215 4 C px 132 2.594687 5 C py
15 -2.575672 1 C px 14 -2.284579 1 C s
196 2.234142 7 Cl s 161 -2.125767 6 C py
322 1.710509 13 H s 73 -1.497832 3 C px
Vector 51 Occ=0.000000D+00 E= 4.597574D-02
MO Center= 1.2D-01, 4.8D-01, 4.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.876093 7 Cl s 312 -4.001793 12 H s
132 3.631629 5 C py 130 -3.413088 5 C s
45 2.676462 2 C py 131 2.416391 5 C px
322 1.948846 13 H s 159 -1.751237 6 C s
302 1.722333 11 H s 44 1.566336 2 C px
Vector 52 Occ=0.000000D+00 E= 6.156270D-02
MO Center= -4.5D-01, -7.1D-02, -3.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.720108 3 C s 312 -3.533966 12 H s
196 -2.923460 7 Cl s 130 -2.836680 5 C s
16 -2.815396 1 C py 45 2.750498 2 C py
302 2.687246 11 H s 132 -2.564878 5 C py
342 2.163710 15 H s 14 -2.102141 1 C s
Vector 53 Occ=0.000000D+00 E= 7.190708D-02
MO Center= 5.4D-01, 8.9D-01, 2.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.999026 3 C s 225 -7.353483 8 C s
132 -5.707914 5 C py 196 -5.541535 7 Cl s
159 4.744548 6 C s 131 -3.706710 5 C px
130 -3.046077 5 C s 302 2.708351 11 H s
226 2.613545 8 C px 74 -2.093150 3 C py
Vector 54 Occ=0.000000D+00 E= 7.356429D-02
MO Center= 2.4D-01, 2.3D-01, 3.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.492619 3 C s 225 -7.388136 8 C s
159 6.490264 6 C s 196 -5.363345 7 Cl s
14 -4.816616 1 C s 132 -3.883221 5 C py
131 -3.488137 5 C px 43 -3.118961 2 C s
226 3.044322 8 C px 15 2.901607 1 C px
Vector 55 Occ=0.000000D+00 E= 7.856712D-02
MO Center= -2.8D-01, -1.9D-01, 4.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.108717 3 C s 225 -10.098760 8 C s
159 9.669639 6 C s 43 -7.682177 2 C s
130 -6.261785 5 C s 73 6.163898 3 C px
16 5.153236 1 C py 102 -4.408206 4 C px
132 4.104617 5 C py 15 3.806878 1 C px
Vector 56 Occ=0.000000D+00 E= 8.382267D-02
MO Center= 1.6D-01, 1.4D+00, 3.2D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 12.553855 8 C s 72 -10.203996 3 C s
43 9.771070 2 C s 14 9.640679 1 C s
159 -8.284027 6 C s 161 -7.324082 6 C py
15 -4.801875 1 C px 312 -4.468790 12 H s
16 -4.070343 1 C py 73 -3.966278 3 C px
Vector 57 Occ=0.000000D+00 E= 9.371249D-02
MO Center= 4.2D-01, 1.8D-01, -1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -15.041943 5 C s 72 13.707100 3 C s
225 -13.372993 8 C s 159 8.925199 6 C s
14 6.576719 1 C s 73 5.571839 3 C px
312 -5.312237 12 H s 44 4.801320 2 C px
102 -4.655624 4 C px 45 4.371360 2 C py
Vector 58 Occ=0.000000D+00 E= 9.756293D-02
MO Center= 1.2D-02, 8.1D-01, -9.9D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 10.102420 8 C s 72 -8.351793 3 C s
159 -7.756248 6 C s 226 -5.031776 8 C px
16 -4.684021 1 C py 302 4.675513 11 H s
44 -4.348188 2 C px 131 3.918402 5 C px
161 -3.202277 6 C py 101 -3.051287 4 C s
Vector 59 Occ=0.000000D+00 E= 1.014980D-01
MO Center= -1.7D+00, 1.9D+00, 1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 -8.102086 11 H s 16 7.419787 1 C py
130 6.021500 5 C s 132 6.038203 5 C py
14 -5.784537 1 C s 225 5.636428 8 C s
74 5.079574 3 C py 73 -4.956927 3 C px
15 -4.673590 1 C px 44 -4.048834 2 C px
Vector 60 Occ=0.000000D+00 E= 1.102613D-01
MO Center= -4.6D-01, 1.4D+00, -1.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.326930 3 C s 130 -19.606350 5 C s
225 -8.754655 8 C s 312 -8.473045 12 H s
196 7.877630 7 Cl s 45 7.384807 2 C py
160 6.726636 6 C px 132 5.803399 5 C py
332 5.337320 14 H s 159 5.163396 6 C s
Vector 61 Occ=0.000000D+00 E= 1.117622D-01
MO Center= -8.1D-01, -1.4D-01, -5.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.239877 3 C s 130 -12.445802 5 C s
225 -8.879476 8 C s 159 5.452485 6 C s
160 4.680954 6 C px 332 4.415187 14 H s
226 3.246553 8 C px 103 -2.960766 4 C py
73 2.803771 3 C px 43 -2.566266 2 C s
Vector 62 Occ=0.000000D+00 E= 1.183776D-01
MO Center= -6.8D-01, 2.3D-02, 1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.163226 1 C s 225 -4.103415 8 C s
196 -3.743726 7 Cl s 132 -3.518202 5 C py
159 3.135451 6 C s 162 2.906282 6 C pz
73 2.743961 3 C px 15 2.423949 1 C px
44 2.259363 2 C px 17 -2.228968 1 C pz
Vector 63 Occ=0.000000D+00 E= 1.212598D-01
MO Center= -2.4D+00, -1.8D-02, -3.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 33.448140 1 C s 72 -20.812254 3 C s
130 -15.364981 5 C s 131 11.383576 5 C px
160 -10.799928 6 C px 161 -9.789622 6 C py
332 -9.533359 14 H s 44 8.792277 2 C px
15 7.675339 1 C px 196 7.482495 7 Cl s
Vector 64 Occ=0.000000D+00 E= 1.224485D-01
MO Center= -2.2D-01, -5.2D-01, -2.4D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -8.257631 3 C s 196 -7.704859 7 Cl s
14 7.568522 1 C s 132 -7.147095 5 C py
225 -6.902340 8 C s 130 5.744309 5 C s
44 5.698707 2 C px 159 5.042300 6 C s
103 4.516303 4 C py 73 3.981312 3 C px
Vector 65 Occ=0.000000D+00 E= 1.250762D-01
MO Center= -7.3D-01, -3.8D-01, -5.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.348890 5 C s 225 5.030771 8 C s
14 -4.624608 1 C s 72 -3.998562 3 C s
160 -3.998704 6 C px 159 -2.423640 6 C s
332 -2.335718 14 H s 75 -2.234284 3 C pz
44 -2.164654 2 C px 228 1.863128 8 C pz
Vector 66 Occ=0.000000D+00 E= 1.279707D-01
MO Center= -4.7D-01, -3.9D-01, 3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 5.384534 4 C py 14 -4.621917 1 C s
130 4.087440 5 C s 322 3.641055 13 H s
225 -3.264075 8 C s 75 3.035561 3 C pz
161 2.920950 6 C py 196 -2.902734 7 Cl s
132 -2.743319 5 C py 43 -2.703568 2 C s
Vector 67 Occ=0.000000D+00 E= 1.325351D-01
MO Center= 4.1D-01, -1.2D+00, -8.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.629203 1 C s 103 11.765134 4 C py
72 -11.485723 3 C s 322 11.036606 13 H s
130 -10.687688 5 C s 132 -7.981214 5 C py
225 -6.494929 8 C s 44 6.018789 2 C px
74 -6.009240 3 C py 73 5.970423 3 C px
Vector 68 Occ=0.000000D+00 E= 1.468193D-01
MO Center= 5.8D-01, 6.1D-01, -2.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.866000 5 C s 312 9.065523 12 H s
16 8.206213 1 C py 45 -7.699534 2 C py
43 -7.278087 2 C s 161 6.899882 6 C py
302 -5.879852 11 H s 14 -5.107409 1 C s
72 -4.863869 3 C s 227 4.868754 8 C py
Vector 69 Occ=0.000000D+00 E= 1.561820D-01
MO Center= -1.3D-01, 4.7D-01, 6.5D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.252692 5 C s 72 -21.236583 3 C s
15 10.395837 1 C px 103 7.891481 4 C py
161 7.389101 6 C py 196 -6.912899 7 Cl s
302 5.594886 11 H s 160 -5.493442 6 C px
73 4.855463 3 C px 102 4.804809 4 C px
Vector 70 Occ=0.000000D+00 E= 1.594431D-01
MO Center= -3.6D-01, 1.5D-01, 1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.889241 3 C s 225 -15.362048 8 C s
159 11.842637 6 C s 14 -9.464426 1 C s
161 8.973668 6 C py 15 8.412273 1 C px
43 -5.635200 2 C s 302 5.347205 11 H s
226 5.175198 8 C px 132 -4.456249 5 C py
Vector 71 Occ=0.000000D+00 E= 1.630031D-01
MO Center= -1.2D-01, 1.1D+00, 2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.616700 5 C s 16 14.312655 1 C py
14 -12.589057 1 C s 43 -10.071903 2 C s
45 -9.140406 2 C py 161 9.126298 6 C py
159 8.357330 6 C s 102 8.011800 4 C px
225 -7.026502 8 C s 302 -6.249357 11 H s
Vector 72 Occ=0.000000D+00 E= 1.715114D-01
MO Center= -7.0D-01, 1.5D-01, -1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -27.382212 5 C s 14 25.978607 1 C s
225 -17.125473 8 C s 159 11.523973 6 C s
161 -11.487768 6 C py 44 10.427247 2 C px
73 8.025703 3 C px 131 7.833867 5 C px
196 7.114863 7 Cl s 43 -6.155467 2 C s
Vector 73 Occ=0.000000D+00 E= 1.772766D-01
MO Center= -1.9D-01, 7.4D-01, -4.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 33.740153 5 C s 72 -18.297475 3 C s
161 11.476644 6 C py 14 -10.438102 1 C s
102 10.195049 4 C px 15 9.900433 1 C px
16 7.653245 1 C py 75 6.936675 3 C pz
46 -5.992293 2 C pz 159 5.964252 6 C s
Vector 74 Occ=0.000000D+00 E= 1.814048D-01
MO Center= -3.9D-01, -4.7D-02, 1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.305458 5 C s 72 -19.138265 3 C s
133 7.601953 5 C pz 161 7.482307 6 C py
102 6.956073 4 C px 14 -6.031676 1 C s
16 5.219115 1 C py 15 4.855033 1 C px
162 -4.736939 6 C pz 74 4.617051 3 C py
Vector 75 Occ=0.000000D+00 E= 1.930102D-01
MO Center= -2.9D-01, 1.2D+00, 2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 54.185147 3 C s 14 -38.482695 1 C s
130 -18.517557 5 C s 44 -15.600734 2 C px
102 -14.071560 4 C px 132 13.786587 5 C py
103 -12.143793 4 C py 45 9.789431 2 C py
196 9.525056 7 Cl s 15 -6.725436 1 C px
Vector 76 Occ=0.000000D+00 E= 1.980877D-01
MO Center= -4.2D-02, 4.6D-01, 1.3D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 60.091203 3 C s 14 -34.585603 1 C s
131 -19.360766 5 C px 196 -17.092182 7 Cl s
225 -16.930007 8 C s 130 -12.483660 5 C s
44 -11.349000 2 C px 159 9.621176 6 C s
160 8.959592 6 C px 132 -8.753927 5 C py
Vector 77 Occ=0.000000D+00 E= 2.005442D-01
MO Center= -3.8D-01, 2.9D-01, 4.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 45.680028 1 C s 130 -27.902257 5 C s
132 -24.388794 5 C py 196 -17.276878 7 Cl s
225 -15.673341 8 C s 73 15.161562 3 C px
74 -11.793401 3 C py 161 -10.990058 6 C py
159 9.625289 6 C s 16 -9.294834 1 C py
Vector 78 Occ=0.000000D+00 E= 2.077133D-01
MO Center= 1.2D+00, 7.5D-01, 7.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.542569 1 C s 43 14.905363 2 C s
225 12.577728 8 C s 159 -12.450510 6 C s
161 -12.058544 6 C py 130 -10.635463 5 C s
15 -9.679598 1 C px 16 -8.934070 1 C py
72 -8.758750 3 C s 73 -6.442700 3 C px
Vector 79 Occ=0.000000D+00 E= 2.152409D-01
MO Center= -7.2D-01, 6.8D-01, -5.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 34.051798 3 C s 130 -32.015911 5 C s
15 -24.731121 1 C px 159 -24.727600 6 C s
43 24.596346 2 C s 73 -21.779056 3 C px
225 16.193708 8 C s 161 -14.041554 6 C py
45 13.580676 2 C py 16 -12.877323 1 C py
Vector 80 Occ=0.000000D+00 E= 2.361382D-01
MO Center= 6.0D-01, 1.2D+00, -1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 53.416055 8 C s 72 -47.851061 3 C s
159 -45.496783 6 C s 43 24.328527 2 C s
73 -20.776755 3 C px 16 -16.323354 1 C py
44 -15.857026 2 C px 15 -13.677885 1 C px
130 12.918242 5 C s 226 -12.784095 8 C px
Vector 81 Occ=0.000000D+00 E= 2.436574D-01
MO Center= -7.8D-01, 2.7D-01, 6.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.464757 1 C s 72 -22.596396 3 C s
43 22.238712 2 C s 161 -21.019171 6 C py
196 -20.056133 7 Cl s 225 16.714678 8 C s
159 -14.164470 6 C s 132 -12.814799 5 C py
16 -10.802778 1 C py 15 -10.358616 1 C px
Vector 82 Occ=0.000000D+00 E= 2.469328D-01
MO Center= 4.9D-02, 2.7D-01, -9.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 44.203156 8 C s 130 40.059160 5 C s
159 -34.583072 6 C s 72 -32.960813 3 C s
73 -23.163669 3 C px 43 21.140109 2 C s
14 -18.840542 1 C s 196 -16.855248 7 Cl s
44 -15.950737 2 C px 15 -15.191623 1 C px
Vector 83 Occ=0.000000D+00 E= 2.538975D-01
MO Center= -2.3D-01, 3.2D-01, 2.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 22.669059 8 C s 159 -19.846742 6 C s
130 -16.053566 5 C s 161 -15.858704 6 C py
14 15.055328 1 C s 72 -14.313839 3 C s
43 12.887534 2 C s 15 -12.735551 1 C px
131 10.201857 5 C px 132 7.137998 5 C py
Vector 84 Occ=0.000000D+00 E= 2.611303D-01
MO Center= -1.6D-01, 9.5D-02, -1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 39.295258 5 C s 72 -25.252625 3 C s
15 13.566764 1 C px 161 11.789891 6 C py
102 10.420121 4 C px 14 -10.352084 1 C s
160 -9.120305 6 C px 159 8.516440 6 C s
43 -7.412831 2 C s 16 7.346234 1 C py
Vector 85 Occ=0.000000D+00 E= 2.638926D-01
MO Center= -9.1D-02, 7.4D-01, -3.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 47.316770 3 C s 14 -31.075451 1 C s
130 -17.176172 5 C s 103 -15.178409 4 C py
45 14.904291 2 C py 44 -14.200850 2 C px
15 -13.361606 1 C px 131 -12.049772 5 C px
16 -11.327622 1 C py 43 11.098761 2 C s
Vector 86 Occ=0.000000D+00 E= 2.721096D-01
MO Center= 1.8D+00, 8.7D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -24.214098 8 C s 14 23.371099 1 C s
159 22.643952 6 C s 44 18.024688 2 C px
73 17.900012 3 C px 43 -16.718377 2 C s
72 -16.242385 3 C s 15 15.513605 1 C px
196 10.653342 7 Cl s 131 7.128658 5 C px
Vector 87 Occ=0.000000D+00 E= 2.850487D-01
MO Center= 2.2D+00, 4.9D-02, -7.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.045296 6 C s 15 11.637459 1 C px
225 -11.286488 8 C s 44 9.023467 2 C px
43 -7.535264 2 C s 73 6.604493 3 C px
161 6.572703 6 C py 196 6.561419 7 Cl s
72 -6.479373 3 C s 130 6.172241 5 C s
Vector 88 Occ=0.000000D+00 E= 2.931063D-01
MO Center= 4.0D-01, 7.2D-01, 7.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -50.602979 3 C s 14 47.249332 1 C s
44 16.373323 2 C px 131 14.310883 5 C px
103 12.910541 4 C py 161 -10.302073 6 C py
160 -9.877908 6 C px 74 -9.222980 3 C py
102 9.169101 4 C px 15 8.261261 1 C px
Vector 89 Occ=0.000000D+00 E= 2.966566D-01
MO Center= 1.7D+00, 1.0D+00, 6.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.591454 1 C py 72 -13.098537 3 C s
45 -11.190533 2 C py 225 -10.709914 8 C s
130 10.321375 5 C s 14 9.919468 1 C s
44 8.772665 2 C px 159 7.955173 6 C s
302 -7.077416 11 H s 43 -6.988716 2 C s
Vector 90 Occ=0.000000D+00 E= 3.055098D-01
MO Center= 2.5D+00, 8.4D-01, -2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.439145 3 C s 130 -15.515450 5 C s
14 -13.543286 1 C s 45 9.976155 2 C py
44 -7.929042 2 C px 131 -7.503584 5 C px
160 7.147458 6 C px 74 -6.867796 3 C py
227 6.461446 8 C py 15 -5.965482 1 C px
Vector 91 Occ=0.000000D+00 E= 3.104874D-01
MO Center= 1.6D+00, 1.3D-01, -2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 22.121624 5 C s 72 -17.722251 3 C s
73 -9.097945 3 C px 16 8.426416 1 C py
102 7.298160 4 C px 45 -6.035542 2 C py
196 -4.943452 7 Cl s 302 -4.719566 11 H s
103 4.433763 4 C py 44 4.270791 2 C px
Vector 92 Occ=0.000000D+00 E= 3.149740D-01
MO Center= 5.9D-03, 2.9D-01, 2.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 22.174946 8 C s 44 -17.276794 2 C px
159 -16.859804 6 C s 43 13.613153 2 C s
14 -13.192295 1 C s 73 -12.076880 3 C px
103 -12.042879 4 C py 196 -11.363535 7 Cl s
160 -7.825997 6 C px 72 7.496672 3 C s
Vector 93 Occ=0.000000D+00 E= 3.236242D-01
MO Center= 8.3D-02, 1.6D-01, -2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 23.338428 5 C s 225 -16.601384 8 C s
72 -15.061302 3 C s 43 -14.191038 2 C s
159 13.916981 6 C s 102 13.256622 4 C px
44 13.023292 2 C px 16 12.424219 1 C py
160 10.806287 6 C px 161 10.398242 6 C py
Vector 94 Occ=0.000000D+00 E= 3.361697D-01
MO Center= 1.4D+00, 1.2D+00, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.428420 3 C s 130 -17.213747 5 C s
159 11.898476 6 C s 73 11.834477 3 C px
225 -11.487867 8 C s 283 -11.022812 10 O s
102 -9.073396 4 C px 16 9.009607 1 C py
132 8.779163 5 C py 160 8.635411 6 C px
Vector 95 Occ=0.000000D+00 E= 3.452652D-01
MO Center= 6.5D-01, -1.0D-01, -1.6D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 28.752389 1 C s 130 -24.935946 5 C s
225 -19.378942 8 C s 73 15.506436 3 C px
159 14.667877 6 C s 102 -13.145010 4 C px
15 11.890039 1 C px 44 11.144093 2 C px
131 10.946316 5 C px 74 -10.083669 3 C py
Vector 96 Occ=0.000000D+00 E= 3.633936D-01
MO Center= 9.9D-01, 2.1D-02, -1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.109126 6 C s 43 -7.294169 2 C s
15 6.706638 1 C px 225 -6.493525 8 C s
73 6.447481 3 C px 161 5.872422 6 C py
283 -5.784361 10 O s 102 -5.594135 4 C px
254 5.618892 9 O s 39 -5.355732 2 C s
Vector 97 Occ=0.000000D+00 E= 3.834972D-01
MO Center= 2.9D-01, -2.5D-01, -4.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.045123 3 C s 130 -18.545066 5 C s
15 -11.579940 1 C px 14 -9.646666 1 C s
102 -8.173049 4 C px 44 -7.944907 2 C px
103 -7.355594 4 C py 43 6.826498 2 C s
73 -5.446623 3 C px 159 -5.453803 6 C s
Vector 98 Occ=0.000000D+00 E= 4.000158D-01
MO Center= -2.8D-01, 7.2D-01, 1.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.549914 1 C s 73 11.561740 3 C px
159 7.333897 6 C s 225 -6.868699 8 C s
132 -6.566142 5 C py 283 -6.537635 10 O s
72 -6.408917 3 C s 39 5.788804 2 C s
15 5.737317 1 C px 44 4.497753 2 C px
Vector 99 Occ=0.000000D+00 E= 4.077241D-01
MO Center= -6.4D-01, -5.2D-01, 6.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.476709 3 C s 130 -15.222705 5 C s
225 -13.611849 8 C s 159 9.526697 6 C s
102 -7.625831 4 C px 73 5.490337 3 C px
39 -4.595365 2 C s 43 -4.057010 2 C s
227 -3.817643 8 C py 103 -3.758199 4 C py
Vector 100 Occ=0.000000D+00 E= 4.144787D-01
MO Center= 1.4D-02, -1.4D-01, -8.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.095307 3 C s 130 -18.129865 5 C s
102 -6.488092 4 C px 16 -4.630794 1 C py
225 -4.568756 8 C s 45 4.428853 2 C py
126 4.041999 5 C s 97 3.570977 4 C s
10 -3.378075 1 C s 68 3.294501 3 C s
Vector 101 Occ=0.000000D+00 E= 4.161694D-01
MO Center= -8.9D-01, -1.1D+00, -2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 5.017443 9 O s 74 4.854416 3 C py
130 4.747036 5 C s 16 4.639600 1 C py
126 -4.575956 5 C s 102 -4.344476 4 C px
221 -3.606811 8 C s 14 -3.091864 1 C s
132 2.912558 5 C py 97 2.840156 4 C s
Vector 102 Occ=0.000000D+00 E= 4.273264D-01
MO Center= -7.5D-01, -7.0D-02, -1.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -16.729933 3 C s 14 16.173112 1 C s
225 13.324108 8 C s 43 10.010152 2 C s
159 -9.667727 6 C s 161 -8.022940 6 C py
16 -6.406604 1 C py 160 -6.055957 6 C px
97 5.204822 4 C s 332 -4.551179 14 H s
Vector 103 Occ=0.000000D+00 E= 4.377922D-01
MO Center= -5.2D-01, -6.7D-01, -9.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.959934 3 C s 159 6.349047 6 C s
102 -5.987395 4 C px 103 -5.221039 4 C py
73 4.913956 3 C px 225 -4.557305 8 C s
196 -4.470551 7 Cl s 227 -3.598416 8 C py
70 3.463609 3 C py 130 -3.123663 5 C s
Vector 104 Occ=0.000000D+00 E= 4.416548D-01
MO Center= -1.4D+00, -1.3D+00, -2.4D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.671982 3 C s 130 -4.545816 5 C s
14 -3.054796 1 C s 44 -3.060619 2 C px
126 2.886013 5 C s 254 -2.884556 9 O s
10 2.388326 1 C s 103 -2.216483 4 C py
45 2.030731 2 C py 131 -2.017579 5 C px
Vector 105 Occ=0.000000D+00 E= 4.441398D-01
MO Center= -1.4D+00, -1.3D+00, 1.1D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -10.105167 8 C s 72 10.008010 3 C s
159 9.567226 6 C s 43 -7.694743 2 C s
73 7.258323 3 C px 14 -4.536422 1 C s
161 4.475248 6 C py 15 3.951423 1 C px
103 -3.820072 4 C py 16 3.595572 1 C py
Vector 106 Occ=0.000000D+00 E= 4.549879D-01
MO Center= -7.1D-01, 8.9D-01, 6.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.902782 3 C s 73 -13.699258 3 C px
43 11.609836 2 C s 159 -11.047042 6 C s
14 -10.317292 1 C s 15 -7.359553 1 C px
225 7.339601 8 C s 45 7.074137 2 C py
39 -6.068150 2 C s 130 -6.001032 5 C s
Vector 107 Occ=0.000000D+00 E= 4.635325D-01
MO Center= -6.4D-01, -8.0D-01, 1.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.025354 5 C s 72 -15.462670 3 C s
97 11.178289 4 C s 196 -9.921856 7 Cl s
14 -8.842510 1 C s 132 -8.517497 5 C py
161 8.358817 6 C py 103 7.227011 4 C py
131 -7.226333 5 C px 102 7.137530 4 C px
Vector 108 Occ=0.000000D+00 E= 4.721476D-01
MO Center= -8.7D-01, 1.6D-01, -2.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.191387 3 C s 130 -17.557906 5 C s
225 -9.285556 8 C s 102 -7.718743 4 C px
159 7.627948 6 C s 14 -7.428248 1 C s
155 -6.463232 6 C s 103 -5.757553 4 C py
196 5.540322 7 Cl s 132 5.302772 5 C py
Vector 109 Occ=0.000000D+00 E= 4.832524D-01
MO Center= -1.1D+00, -1.1D-01, 1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 17.619921 5 C s 72 -9.609603 3 C s
132 9.130894 5 C py 14 -8.007091 1 C s
196 8.028162 7 Cl s 15 7.251377 1 C px
161 6.920662 6 C py 10 6.878375 1 C s
159 6.787427 6 C s 43 -6.200125 2 C s
Vector 110 Occ=0.000000D+00 E= 4.884866D-01
MO Center= -4.5D-01, -1.4D-01, 1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.531949 1 C s 130 -5.660765 5 C s
102 -5.083130 4 C px 10 -4.650790 1 C s
73 4.261823 3 C px 97 3.856779 4 C s
321 3.809093 13 H s 99 3.381504 4 C py
40 -3.356677 2 C px 45 -3.345178 2 C py
Vector 111 Occ=0.000000D+00 E= 4.970295D-01
MO Center= 1.8D-01, 6.4D-01, 2.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.301593 3 C s 225 -18.287861 8 C s
159 15.450149 6 C s 221 -14.805686 8 C s
43 -11.606898 2 C s 130 -10.852330 5 C s
73 8.026651 3 C px 16 7.456788 1 C py
39 6.211384 2 C s 102 -5.988511 4 C px
Vector 112 Occ=0.000000D+00 E= 5.033352D-01
MO Center= -6.7D-01, 1.1D+00, 9.5D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.768362 3 C s 130 -17.372335 5 C s
225 -16.171286 8 C s 159 10.039729 6 C s
221 -7.982347 8 C s 131 -5.969074 5 C px
283 5.389055 10 O s 102 -5.125268 4 C px
132 -4.209654 5 C py 14 -4.094374 1 C s
Vector 113 Occ=0.000000D+00 E= 5.183816D-01
MO Center= -1.9D-01, 4.3D-01, 2.8D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.484076 3 C s 130 -16.049348 5 C s
225 -15.946866 8 C s 159 9.756213 6 C s
131 -6.037941 5 C px 68 -5.076894 3 C s
102 -4.712846 4 C px 196 -4.732447 7 Cl s
126 4.594544 5 C s 14 -4.538247 1 C s
Vector 114 Occ=0.000000D+00 E= 5.268694D-01
MO Center= -9.6D-01, -8.4D-01, 5.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.929634 3 C s 130 -22.547281 5 C s
196 -20.148045 7 Cl s 132 -17.010882 5 C py
126 12.118369 5 C s 131 -10.071626 5 C px
225 -9.949843 8 C s 16 -6.891143 1 C py
43 6.886730 2 C s 102 -6.279416 4 C px
Vector 115 Occ=0.000000D+00 E= 5.375269D-01
MO Center= 1.8D-01, 9.5D-01, 4.3D-03, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 8.737393 8 C s 196 -7.659815 7 Cl s
159 -7.544706 6 C s 132 -5.725356 5 C py
44 -5.665188 2 C px 43 5.590488 2 C s
72 -5.610598 3 C s 341 5.075436 15 H s
283 -4.110985 10 O s 221 3.734084 8 C s
Vector 116 Occ=0.000000D+00 E= 5.505167D-01
MO Center= 4.5D-02, 3.9D-01, -2.2D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 11.063354 8 C s 72 -9.943081 3 C s
159 -8.330162 6 C s 132 5.368419 5 C py
155 -5.042038 6 C s 196 4.481306 7 Cl s
43 4.275292 2 C s 73 -4.291500 3 C px
97 3.993827 4 C s 221 4.009390 8 C s
Vector 117 Occ=0.000000D+00 E= 5.621578D-01
MO Center= 3.9D-01, 1.8D-01, -5.6D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.095385 3 C s 14 -12.001370 1 C s
68 -10.569921 3 C s 225 -10.329107 8 C s
130 -8.924187 5 C s 159 7.405257 6 C s
39 6.010330 2 C s 43 -5.509507 2 C s
102 -4.532331 4 C px 131 -4.503691 5 C px
Vector 118 Occ=0.000000D+00 E= 5.750030D-01
MO Center= -8.8D-02, 3.1D-01, 1.8D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.472832 3 C s 130 -15.461534 5 C s
10 10.325177 1 C s 15 -9.449347 1 C px
102 -8.509815 4 C px 14 -8.240078 1 C s
45 8.277102 2 C py 159 -7.429234 6 C s
155 -7.358134 6 C s 44 -7.146977 2 C px
Vector 119 Occ=0.000000D+00 E= 5.794664D-01
MO Center= -5.2D-01, 5.7D-01, 1.0D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 6.045626 8 C s 130 5.051329 5 C s
14 -4.762801 1 C s 16 3.639252 1 C py
10 3.333353 1 C s 68 -3.112790 3 C s
102 2.440245 4 C px 161 2.221548 6 C py
43 -2.021906 2 C s 132 2.015470 5 C py
Vector 120 Occ=0.000000D+00 E= 5.876903D-01
MO Center= -1.5D-01, 8.9D-01, 1.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.191806 5 C s 39 -13.711243 2 C s
196 -10.719871 7 Cl s 10 10.283000 1 C s
68 8.480600 3 C s 72 -6.024062 3 C s
14 -5.741255 1 C s 132 -5.662662 5 C py
221 -5.308565 8 C s 161 4.872761 6 C py
Vector 121 Occ=0.000000D+00 E= 5.961596D-01
MO Center= -4.2D-01, 1.3D+00, -2.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 9.797926 1 C py 221 8.316503 8 C s
44 8.197535 2 C px 14 7.766928 1 C s
10 7.202499 1 C s 196 6.878883 7 Cl s
132 6.487703 5 C py 72 -6.435853 3 C s
301 -6.002873 11 H s 302 -5.004881 11 H s
Vector 122 Occ=0.000000D+00 E= 6.026674D-01
MO Center= -2.1D-01, 1.1D+00, -2.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.794574 3 C s 14 -22.524683 1 C s
225 -10.389326 8 C s 161 9.975684 6 C py
159 9.352803 6 C s 10 9.103951 1 C s
131 -7.586970 5 C px 43 -6.946419 2 C s
155 -6.450924 6 C s 39 -5.213343 2 C s
Vector 123 Occ=0.000000D+00 E= 6.110557D-01
MO Center= -8.5D-01, 8.3D-01, 3.7D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.482987 5 C s 14 -10.203915 1 C s
16 8.608790 1 C py 43 -6.922722 2 C s
155 -6.828661 6 C s 45 -6.420341 2 C py
72 -6.146154 3 C s 132 6.146126 5 C py
39 5.803193 2 C s 15 5.495671 1 C px
Vector 124 Occ=0.000000D+00 E= 6.186284D-01
MO Center= -3.2D-02, 3.7D-01, 1.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.681778 3 C s 159 7.691337 6 C s
225 -7.688211 8 C s 155 -7.254502 6 C s
39 6.332407 2 C s 73 5.503953 3 C px
102 -5.512484 4 C px 16 4.934382 1 C py
126 4.929284 5 C s 97 -4.688875 4 C s
Vector 125 Occ=0.000000D+00 E= 6.290021D-01
MO Center= 6.1D-01, 1.0D+00, -3.7D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 10.468959 1 C px 225 -9.237099 8 C s
159 8.953517 6 C s 43 -7.526400 2 C s
73 7.192073 3 C px 45 -5.851050 2 C py
221 -5.772923 8 C s 126 5.522113 5 C s
72 -5.340288 3 C s 14 4.986069 1 C s
Vector 126 Occ=0.000000D+00 E= 6.342531D-01
MO Center= -6.8D-01, -3.2D-01, 5.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 17.944153 7 Cl s 130 16.651065 5 C s
132 14.190407 5 C py 14 -12.090890 1 C s
72 -12.073166 3 C s 43 -9.835948 2 C s
161 8.792639 6 C py 221 8.640221 8 C s
16 7.301584 1 C py 180 -7.190073 7 Cl s
Vector 127 Occ=0.000000D+00 E= 6.408874D-01
MO Center= -1.0D+00, -4.8D-01, 1.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 20.820576 8 C s 130 20.277109 5 C s
159 -15.689055 6 C s 14 -14.656850 1 C s
126 -13.189650 5 C s 73 -13.055402 3 C px
196 -12.619914 7 Cl s 43 10.498527 2 C s
155 10.080477 6 C s 72 -9.892184 3 C s
Vector 128 Occ=0.000000D+00 E= 6.461253D-01
MO Center= -7.9D-01, 4.4D-01, 1.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.756870 3 C s 196 -5.815324 7 Cl s
130 -5.647138 5 C s 225 -5.121455 8 C s
14 -4.748710 1 C s 102 -4.433652 4 C px
68 -4.254065 3 C s 159 4.114783 6 C s
221 4.112524 8 C s 131 -3.348764 5 C px
Vector 129 Occ=0.000000D+00 E= 6.509975D-01
MO Center= -1.1D+00, 5.0D-01, -3.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 40.889646 3 C s 14 -21.237619 1 C s
130 -14.613823 5 C s 160 14.051832 6 C px
225 -11.196199 8 C s 45 9.803954 2 C py
131 -9.644309 5 C px 155 -9.341054 6 C s
103 -7.672308 4 C py 68 -7.202794 3 C s
Vector 130 Occ=0.000000D+00 E= 6.621837D-01
MO Center= -5.4D-01, 7.3D-01, -6.5D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 20.823818 8 C s 159 -18.044669 6 C s
73 -13.446035 3 C px 72 -12.895908 3 C s
43 10.510214 2 C s 15 -9.531460 1 C px
130 7.423375 5 C s 44 -6.924482 2 C px
155 6.446846 6 C s 161 -5.811725 6 C py
Vector 131 Occ=0.000000D+00 E= 6.668503D-01
MO Center= -1.7D-01, -4.9D-01, -7.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 34.961080 1 C s 72 -22.678566 3 C s
103 15.432695 4 C py 130 -14.123544 5 C s
132 -12.210190 5 C py 16 -10.888407 1 C py
74 -10.888544 3 C py 131 9.923441 5 C px
160 -9.396113 6 C px 161 -8.705766 6 C py
Vector 132 Occ=0.000000D+00 E= 6.840922D-01
MO Center= 3.3D-01, 3.0D-01, 5.0D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.861689 4 C s 221 8.609019 8 C s
10 -7.360424 1 C s 72 6.034546 3 C s
155 -5.142208 6 C s 160 4.675356 6 C px
225 -4.521010 8 C s 73 4.264176 3 C px
159 4.055750 6 C s 103 -4.011640 4 C py
Vector 133 Occ=0.000000D+00 E= 6.846033D-01
MO Center= -2.8D-01, 4.3D-01, -4.0D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.750772 5 C s 196 -10.552839 7 Cl s
225 8.655594 8 C s 45 -8.310083 2 C py
221 8.183313 8 C s 159 -6.952185 6 C s
68 -6.429946 3 C s 72 -6.263098 3 C s
43 5.980733 2 C s 102 5.888735 4 C px
Vector 134 Occ=0.000000D+00 E= 7.029040D-01
MO Center= 1.5D-01, 2.3D-01, -7.1D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.758846 1 C s 225 -7.896287 8 C s
44 7.339539 2 C px 221 -6.694996 8 C s
72 -6.159764 3 C s 159 5.983753 6 C s
254 5.977619 9 O s 68 5.558621 3 C s
126 -5.045102 5 C s 39 -4.223657 2 C s
Vector 135 Occ=0.000000D+00 E= 7.239393D-01
MO Center= 1.3D-01, 3.5D-01, -3.8D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.222914 3 C s 14 -10.984289 1 C s
97 9.976408 4 C s 225 9.406361 8 C s
44 -8.166976 2 C px 15 -7.516523 1 C px
159 -6.939788 6 C s 196 -6.507426 7 Cl s
68 -6.142770 3 C s 155 6.109546 6 C s
Vector 136 Occ=0.000000D+00 E= 7.257870D-01
MO Center= 5.3D-01, 5.2D-01, -9.9D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.679057 3 C s 39 8.945287 2 C s
130 -8.403333 5 C s 69 7.118510 3 C px
222 6.970830 8 C px 221 -5.643104 8 C s
68 5.374477 3 C s 196 3.375726 7 Cl s
41 -3.193040 2 C py 45 2.839458 2 C py
Vector 137 Occ=0.000000D+00 E= 7.348625D-01
MO Center= -2.4D-01, 2.6D-01, -1.8D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.961291 1 C s 126 7.991852 5 C s
97 -7.422979 4 C s 130 -6.526662 5 C s
72 -5.768847 3 C s 16 -5.624889 1 C py
68 5.216950 3 C s 74 -5.097641 3 C py
155 -5.039225 6 C s 223 -3.943854 8 C py
Vector 138 Occ=0.000000D+00 E= 7.441466D-01
MO Center= -5.9D-01, 6.3D-01, 5.0D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.422730 5 C s 97 -11.044364 4 C s
225 9.488273 8 C s 16 -9.072244 1 C py
43 8.142845 2 C s 159 -8.058145 6 C s
155 -7.679489 6 C s 39 -7.435411 2 C s
68 7.166948 3 C s 10 6.649019 1 C s
Vector 139 Occ=0.000000D+00 E= 7.684535D-01
MO Center= -5.7D-01, 1.0D-01, -4.8D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.846035 5 C s 10 6.806960 1 C s
68 6.366207 3 C s 155 -5.738354 6 C s
97 -4.917126 4 C s 39 -4.327283 2 C s
221 -3.902372 8 C s 72 3.297953 3 C s
14 -3.070332 1 C s 160 -2.967292 6 C px
Vector 140 Occ=0.000000D+00 E= 7.798935D-01
MO Center= 1.4D-01, 5.6D-01, 1.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.280835 1 C s 130 -11.381519 5 C s
70 -9.829705 3 C py 39 8.913843 2 C s
157 6.827177 6 C py 127 -5.823103 5 C px
97 -5.756314 4 C s 99 -5.780287 4 C py
161 -5.721679 6 C py 72 -5.630177 3 C s
Vector 141 Occ=0.000000D+00 E= 8.005467D-01
MO Center= -1.2D-01, 3.6D-01, -8.6D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.410601 3 C s 225 7.890750 8 C s
159 -7.847633 6 C s 43 6.879162 2 C s
221 -6.443558 8 C s 39 -6.187668 2 C s
44 -6.045067 2 C px 15 -5.979107 1 C px
130 -5.844703 5 C s 73 -5.719808 3 C px
Vector 142 Occ=0.000000D+00 E= 8.282658D-01
MO Center= 6.2D-01, 1.0D+00, 2.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.154282 3 C s 39 6.873989 2 C s
10 -6.225671 1 C s 97 -5.760521 4 C s
223 4.807219 8 C py 40 -4.392116 2 C px
283 -3.800265 10 O s 11 -3.583852 1 C px
250 3.398284 9 O s 221 -3.255905 8 C s
Vector 143 Occ=0.000000D+00 E= 8.401203D-01
MO Center= 4.5D-01, 6.6D-01, 7.9D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 7.785387 3 C py 68 7.400582 3 C s
39 -6.796889 2 C s 98 5.766545 4 C px
127 4.746629 5 C px 40 -4.527613 2 C px
128 -3.398725 5 C py 157 -3.378446 6 C py
41 2.812353 2 C py 126 2.688689 5 C s
Vector 144 Occ=0.000000D+00 E= 8.563541D-01
MO Center= 5.8D-02, 4.5D-01, 1.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.424499 3 C s 72 10.096812 3 C s
221 -6.373338 8 C s 283 5.220208 10 O s
130 -4.960456 5 C s 97 -4.905518 4 C s
196 -4.722700 7 Cl s 70 -3.996506 3 C py
156 3.943810 6 C px 132 -3.907634 5 C py
Vector 145 Occ=0.000000D+00 E= 8.764223D-01
MO Center= 5.2D-01, 5.3D-01, 1.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 8.646203 3 C py 223 -6.484999 8 C py
40 -5.858588 2 C px 39 -5.774489 2 C s
68 5.197839 3 C s 69 -5.140292 3 C px
127 4.848311 5 C px 130 4.616490 5 C s
283 4.483203 10 O s 155 4.437413 6 C s
Vector 146 Occ=0.000000D+00 E= 8.858174D-01
MO Center= -5.1D-02, 3.6D-01, -1.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.133805 3 C s 97 -8.860574 4 C s
225 -8.627437 8 C s 159 8.000442 6 C s
70 -6.607273 3 C py 99 -5.086186 4 C py
72 4.659584 3 C s 44 4.300400 2 C px
223 4.060243 8 C py 73 3.707347 3 C px
Vector 147 Occ=0.000000D+00 E= 9.045074D-01
MO Center= -5.5D-01, -3.0D-01, 8.1D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 -8.659737 5 C px 97 8.398249 4 C s
155 -7.198834 6 C s 159 4.805685 6 C s
225 -4.559563 8 C s 180 -4.528007 7 Cl s
15 3.269093 1 C px 43 -3.228084 2 C s
73 3.027500 3 C px 40 -2.995975 2 C px
Vector 148 Occ=0.000000D+00 E= 9.165374D-01
MO Center= -9.6D-01, -4.9D-01, 8.0D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 8.175654 7 Cl s 225 -6.832831 8 C s
39 -6.342644 2 C s 159 5.780023 6 C s
155 -5.344486 6 C s 72 4.280505 3 C s
41 3.933233 2 C py 126 3.834946 5 C s
70 3.697360 3 C py 14 3.474700 1 C s
Vector 149 Occ=0.000000D+00 E= 9.500232D-01
MO Center= 2.8D-01, 2.5D-01, 9.7D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.504667 4 C s 70 6.996562 3 C py
221 5.125988 8 C s 39 -4.741856 2 C s
128 4.103072 5 C py 180 4.057058 7 Cl s
127 -3.791343 5 C px 69 -3.030399 3 C px
254 -2.566143 9 O s 223 -2.541474 8 C py
Vector 150 Occ=0.000000D+00 E= 9.580861D-01
MO Center= 3.6D-01, 2.8D-01, -7.8D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.503627 4 C s 70 8.966575 3 C py
72 7.522874 3 C s 221 -6.162802 8 C s
283 5.943007 10 O s 130 -5.365027 5 C s
126 -5.096129 5 C s 10 -4.596503 1 C s
223 -4.477553 8 C py 68 -4.417303 3 C s
Vector 151 Occ=0.000000D+00 E= 9.829572D-01
MO Center= -7.5D-01, 5.7D-01, -1.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.871902 4 C s 39 -8.277276 2 C s
10 6.030502 1 C s 70 5.393213 3 C py
130 -5.293205 5 C s 155 -5.298023 6 C s
127 -4.744682 5 C px 99 4.563603 4 C py
12 -4.303513 1 C py 41 3.437855 2 C py
Vector 152 Occ=0.000000D+00 E= 9.878007D-01
MO Center= 5.4D-01, 6.1D-01, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.724566 2 C s 180 5.895341 7 Cl s
128 5.769966 5 C py 130 5.358875 5 C s
97 -4.642149 4 C s 222 -4.218135 8 C px
250 4.016368 9 O s 99 -3.825497 4 C py
225 3.494658 8 C s 127 3.174172 5 C px
Vector 153 Occ=0.000000D+00 E= 1.005382D+00
MO Center= -1.8D-02, 5.8D-01, 1.9D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.953195 1 C s 39 -8.686464 2 C s
155 -8.308433 6 C s 97 5.309280 4 C s
68 5.016442 3 C s 14 4.882312 1 C s
12 -4.621917 1 C py 127 -4.593408 5 C px
130 -4.484099 5 C s 41 4.000086 2 C py
Vector 154 Occ=0.000000D+00 E= 1.015692D+00
MO Center= 1.1D+00, 9.1D-01, 1.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -3.824751 6 C s 69 3.787878 3 C px
283 -3.487999 10 O s 128 3.453109 5 C py
10 3.309936 1 C s 156 -2.989151 6 C px
159 2.970023 6 C s 126 2.461711 5 C s
180 2.461630 7 Cl s 73 2.284904 3 C px
Vector 155 Occ=0.000000D+00 E= 1.029361D+00
MO Center= -2.2D-01, 6.5D-01, -6.9D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.013087 1 C s 14 4.795895 1 C s
127 -3.876159 5 C px 97 3.756815 4 C s
132 -3.590383 5 C py 196 -3.484756 7 Cl s
155 -3.115416 6 C s 68 2.930002 3 C s
98 -2.895333 4 C px 12 -2.845288 1 C py
Vector 156 Occ=0.000000D+00 E= 1.046874D+00
MO Center= -3.8D-02, 5.9D-01, 1.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.524930 6 C s 221 6.792013 8 C s
69 -6.689218 3 C px 130 5.133024 5 C s
97 -4.687900 4 C s 156 4.294541 6 C px
10 -3.649854 1 C s 102 3.505881 4 C px
128 -3.460852 5 C py 98 2.741061 4 C px
Vector 157 Occ=0.000000D+00 E= 1.052667D+00
MO Center= -5.1D-02, 3.4D-01, -9.5D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 9.275202 8 C s 69 -8.029981 3 C px
155 5.435511 6 C s 97 -4.431772 4 C s
98 3.445486 4 C px 225 3.259586 8 C s
128 -3.208499 5 C py 222 -2.903690 8 C px
156 2.858272 6 C px 159 -2.868954 6 C s
Vector 158 Occ=0.000000D+00 E= 1.073159D+00
MO Center= 1.1D+00, 8.0D-01, 1.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 8.106755 10 O s 250 4.674799 9 O s
283 -4.398295 10 O s 73 4.359487 3 C px
221 -4.023403 8 C s 155 3.462283 6 C s
14 3.257594 1 C s 68 3.057057 3 C s
126 -3.024117 5 C s 130 -2.992935 5 C s
Vector 159 Occ=0.000000D+00 E= 1.076304D+00
MO Center= 1.5D+00, 7.6D-01, 4.7D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.833976 2 C s 72 12.331952 3 C s
10 -10.648746 1 C s 155 8.409122 6 C s
14 -8.293783 1 C s 68 -7.219933 3 C s
44 -5.907123 2 C px 41 -5.174475 2 C py
130 -4.369528 5 C s 126 -4.323984 5 C s
Vector 160 Occ=0.000000D+00 E= 1.083178D+00
MO Center= -1.4D-02, 1.3D+00, -2.9D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.206359 3 C s 225 -9.478767 8 C s
39 -8.092805 2 C s 159 7.327296 6 C s
70 6.265691 3 C py 130 -6.074047 5 C s
10 5.493011 1 C s 97 5.497133 4 C s
73 5.298863 3 C px 155 4.336126 6 C s
Vector 161 Occ=0.000000D+00 E= 1.097240D+00
MO Center= 1.2D+00, 8.4D-01, 1.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.631288 3 C s 130 -8.540282 5 C s
68 7.740898 3 C s 97 6.984112 4 C s
39 -6.028130 2 C s 70 5.108444 3 C py
102 -4.884495 4 C px 126 -4.554502 5 C s
127 -4.357431 5 C px 40 -4.331045 2 C px
Vector 162 Occ=0.000000D+00 E= 1.114151D+00
MO Center= 1.1D+00, 2.5D-01, -2.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 18.544908 6 C s 39 16.855972 2 C s
10 -14.477511 1 C s 72 14.447060 3 C s
68 -12.131674 3 C s 130 -12.139187 5 C s
225 -10.581941 8 C s 69 8.532487 3 C px
159 8.456600 6 C s 126 -7.863324 5 C s
Vector 163 Occ=0.000000D+00 E= 1.132194D+00
MO Center= 1.2D+00, 7.8D-01, -3.9D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -8.755235 8 C s 72 8.046939 3 C s
279 -7.313524 10 O s 130 -7.186833 5 C s
159 6.031691 6 C s 126 -5.805142 5 C s
10 -5.411785 1 C s 39 4.755582 2 C s
221 4.027821 8 C s 155 3.519856 6 C s
Vector 164 Occ=0.000000D+00 E= 1.140122D+00
MO Center= 1.1D+00, 5.2D-01, -2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 17.309858 4 C s 126 -12.238201 5 C s
10 -11.000381 1 C s 68 -10.532883 3 C s
72 -8.876307 3 C s 155 7.743950 6 C s
99 5.264437 4 C py 98 -5.234420 4 C px
14 4.735092 1 C s 254 4.727503 9 O s
Vector 165 Occ=0.000000D+00 E= 1.155039D+00
MO Center= 7.4D-01, 6.4D-01, 9.9D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -28.436834 4 C s 10 26.335285 1 C s
126 18.196960 5 C s 39 -17.732894 2 C s
68 17.696652 3 C s 155 -17.575662 6 C s
14 -12.214232 1 C s 69 -9.706915 3 C px
99 -9.488992 4 C py 12 -9.146043 1 C py
Vector 166 Occ=0.000000D+00 E= 1.162974D+00
MO Center= 3.5D-01, 4.8D-01, 9.4D-03, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 33.187719 2 C s 97 30.774615 4 C s
155 30.597165 6 C s 68 -29.234712 3 C s
126 -27.849599 5 C s 10 -25.811649 1 C s
69 20.735622 3 C px 41 -14.278186 2 C py
99 14.011277 4 C py 156 13.329262 6 C px
Vector 167 Occ=0.000000D+00 E= 1.166790D+00
MO Center= 1.1D+00, 2.1D-02, -1.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.218554 3 C s 68 -7.577353 3 C s
130 -6.465392 5 C s 221 5.698840 8 C s
126 -5.377187 5 C s 155 4.484493 6 C s
157 -4.050949 6 C py 10 3.603089 1 C s
102 -3.467814 4 C px 14 -3.287679 1 C s
Vector 168 Occ=0.000000D+00 E= 1.172544D+00
MO Center= 2.7D-01, 6.6D-01, 2.4D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 22.011627 5 C s 39 -18.094083 2 C s
68 14.783557 3 C s 97 -13.064038 4 C s
155 -10.749153 6 C s 10 10.270257 1 C s
98 9.495219 4 C px 127 6.856501 5 C px
156 -6.737539 6 C px 72 6.513107 3 C s
Vector 169 Occ=0.000000D+00 E= 1.192621D+00
MO Center= 3.8D-01, 1.1D-01, -1.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.803445 3 C s 130 -14.425626 5 C s
39 -9.996458 2 C s 221 -9.199409 8 C s
126 8.625428 5 C s 68 8.435904 3 C s
225 -5.463254 8 C s 132 -5.303585 5 C py
250 5.049690 9 O s 41 4.692430 2 C py
Vector 170 Occ=0.000000D+00 E= 1.203875D+00
MO Center= 7.0D-01, 8.0D-01, -1.6D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.149066 3 C s 10 15.106367 1 C s
155 -14.756971 6 C s 221 -11.184412 8 C s
222 7.824409 8 C px 159 6.486373 6 C s
43 -6.426436 2 C s 73 6.332165 3 C px
156 -6.348231 6 C px 69 6.039438 3 C px
Vector 171 Occ=0.000000D+00 E= 1.229051D+00
MO Center= 5.2D-01, 8.7D-01, -9.1D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 24.917721 3 C s 14 -11.638971 1 C s
225 -10.867368 8 C s 131 -7.322853 5 C px
130 -6.687678 5 C s 10 6.479558 1 C s
159 5.952703 6 C s 221 -4.982917 8 C s
68 -4.336987 3 C s 250 -4.145960 9 O s
Vector 172 Occ=0.000000D+00 E= 1.238471D+00
MO Center= 1.5D+00, 2.2D-01, -1.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.196000 3 C s 126 10.831256 5 C s
155 -9.059667 6 C s 14 -7.861020 1 C s
10 7.808588 1 C s 69 -6.855358 3 C px
130 -6.322967 5 C s 44 -5.690272 2 C px
97 -5.565349 4 C s 98 5.362166 4 C px
Vector 173 Occ=0.000000D+00 E= 1.248893D+00
MO Center= 3.3D-01, 5.8D-01, -1.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.379874 3 C s 130 -10.263222 5 C s
126 9.659565 5 C s 221 -8.378180 8 C s
11 5.884410 1 C px 157 4.832511 6 C py
40 4.535425 2 C px 15 -4.235588 1 C px
43 4.051634 2 C s 98 4.041036 4 C px
Vector 174 Occ=0.000000D+00 E= 1.272794D+00
MO Center= -4.1D-01, 9.6D-01, 1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.417242 3 C s 159 10.813651 6 C s
11 -10.128041 1 C px 40 -9.417986 2 C px
225 -9.228969 8 C s 39 8.576157 2 C s
43 -8.583375 2 C s 15 7.734939 1 C px
130 7.001308 5 C s 155 -6.413130 6 C s
Vector 175 Occ=0.000000D+00 E= 1.286544D+00
MO Center= -4.7D-01, 7.6D-01, 1.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 9.305863 8 C s 39 -8.415359 2 C s
10 7.509922 1 C s 225 6.940083 8 C s
126 -6.577501 5 C s 159 -6.531607 6 C s
69 -6.430589 3 C px 14 -4.864958 1 C s
130 4.343149 5 C s 73 -4.283105 3 C px
Vector 176 Occ=0.000000D+00 E= 1.292654D+00
MO Center= -6.6D-01, 5.3D-01, -2.8D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.458352 3 C s 130 -11.452757 5 C s
126 10.947057 5 C s 225 -8.188003 8 C s
68 -5.003775 3 C s 159 4.539343 6 C s
97 -4.396910 4 C s 155 -3.637183 6 C s
102 -3.253217 4 C px 122 -3.135996 5 C s
Vector 177 Occ=0.000000D+00 E= 1.304882D+00
MO Center= 3.8D-01, 6.1D-01, -1.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.030876 3 C s 155 -9.758401 6 C s
221 -9.034421 8 C s 68 -8.392897 3 C s
159 7.311087 6 C s 225 -6.986772 8 C s
39 6.615583 2 C s 130 -6.487010 5 C s
14 -6.336256 1 C s 250 5.995461 9 O s
Vector 178 Occ=0.000000D+00 E= 1.316981D+00
MO Center= -7.7D-01, 1.1D+00, 3.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 14.442795 1 C s 14 -10.259771 1 C s
72 7.406794 3 C s 157 -6.891547 6 C py
97 -4.844278 4 C s 221 -4.751279 8 C s
126 -4.609524 5 C s 12 -4.428722 1 C py
130 3.986019 5 C s 127 3.868908 5 C px
Vector 179 Occ=0.000000D+00 E= 1.333585D+00
MO Center= -3.4D-01, 7.3D-01, 1.9D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 14.634166 3 C s 72 -9.037765 3 C s
10 -8.576359 1 C s 14 6.755745 1 C s
157 5.140100 6 C py 225 5.129199 8 C s
126 4.834888 5 C s 99 -4.477812 4 C py
159 -4.327847 6 C s 97 -4.029755 4 C s
Vector 180 Occ=0.000000D+00 E= 1.341391D+00
MO Center= -7.0D-01, 1.2D-01, -1.6D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.388707 4 C s 126 -10.761048 5 C s
132 -5.166339 5 C py 196 -5.057732 7 Cl s
68 4.390731 3 C s 98 -4.357520 4 C px
127 -4.246200 5 C px 72 4.118317 3 C s
128 -3.781239 5 C py 39 -3.640429 2 C s
Vector 181 Occ=0.000000D+00 E= 1.348008D+00
MO Center= -3.7D-01, 3.5D-01, 9.4D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.407169 4 C s 132 -6.347924 5 C py
196 -5.902359 7 Cl s 68 -3.627687 3 C s
72 3.350752 3 C s 73 3.275167 3 C px
99 3.084745 4 C py 225 -2.938300 8 C s
16 -2.864320 1 C py 131 -2.630035 5 C px
Vector 182 Occ=0.000000D+00 E= 1.351441D+00
MO Center= -4.0D-01, 3.8D-01, 9.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 19.101609 5 C s 225 -8.215376 8 C s
72 7.777828 3 C s 97 -7.624670 4 C s
68 -6.696509 3 C s 39 5.327807 2 C s
98 5.120254 4 C px 127 4.785488 5 C px
132 -4.350124 5 C py 130 -4.284575 5 C s
Vector 183 Occ=0.000000D+00 E= 1.367220D+00
MO Center= -2.1D-01, 5.6D-01, 8.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.649038 4 C s 68 -8.190697 3 C s
225 -6.960595 8 C s 159 5.565923 6 C s
127 -4.824716 5 C px 155 -4.830433 6 C s
10 4.467308 1 C s 43 -3.961688 2 C s
73 3.746775 3 C px 126 -3.607779 5 C s
Vector 184 Occ=0.000000D+00 E= 1.387787D+00
MO Center= -1.8D-01, 5.5D-01, -1.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -11.358174 3 C s 39 11.296722 2 C s
155 10.306698 6 C s 14 8.828819 1 C s
126 -6.923992 5 C s 221 6.007028 8 C s
69 4.951948 3 C px 103 4.584978 4 C py
97 4.270629 4 C s 72 -3.927424 3 C s
Vector 185 Occ=0.000000D+00 E= 1.395074D+00
MO Center= -4.1D-01, 9.8D-01, -1.1D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 16.460064 4 C s 39 -11.260196 2 C s
155 -9.047966 6 C s 68 -8.570908 3 C s
10 7.346287 1 C s 127 -6.018359 5 C px
221 6.030826 8 C s 69 5.278877 3 C px
11 4.845319 1 C px 15 4.763409 1 C px
Vector 186 Occ=0.000000D+00 E= 1.415696D+00
MO Center= 5.8D-01, 7.2D-01, 1.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 9.686282 2 C px 11 9.219841 1 C px
39 -8.763787 2 C s 70 -8.271718 3 C py
157 8.253404 6 C py 127 -7.947587 5 C px
10 6.725624 1 C s 98 -6.352400 4 C px
221 -5.980378 8 C s 68 5.633030 3 C s
Vector 187 Occ=0.000000D+00 E= 1.424682D+00
MO Center= -3.8D-01, 1.2D+00, 1.5D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 24.006925 6 C s 126 -18.641233 5 C s
10 -16.682128 1 C s 130 12.563117 5 C s
68 -11.924541 3 C s 72 -10.909113 3 C s
97 10.771794 4 C s 156 6.138551 6 C px
12 6.045014 1 C py 225 6.074985 8 C s
Vector 188 Occ=0.000000D+00 E= 1.445986D+00
MO Center= -2.5D-01, 6.6D-01, 1.5D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -20.316064 3 C s 39 19.163124 2 C s
97 17.405413 4 C s 10 -13.085394 1 C s
72 12.890429 3 C s 126 -12.415555 5 C s
130 -8.151844 5 C s 221 7.330870 8 C s
159 6.171809 6 C s 225 -5.861086 8 C s
Vector 189 Occ=0.000000D+00 E= 1.458100D+00
MO Center= 6.4D-01, 4.2D-01, 2.9D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 20.294838 3 C py 39 -16.064984 2 C s
97 12.934036 4 C s 99 10.343033 4 C py
126 -8.603934 5 C s 40 -8.074303 2 C px
41 8.090978 2 C py 98 8.028648 4 C px
157 -7.710986 6 C py 155 6.968021 6 C s
Vector 190 Occ=0.000000D+00 E= 1.474909D+00
MO Center= 8.8D-01, 4.8D-01, -2.0D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.162253 3 C s 225 -10.027454 8 C s
155 -8.289751 6 C s 159 6.861892 6 C s
130 -6.160670 5 C s 68 -5.822754 3 C s
221 -5.451548 8 C s 43 -4.819940 2 C s
250 -4.368838 9 O s 235 4.231433 8 C dxx
Vector 191 Occ=0.000000D+00 E= 1.504763D+00
MO Center= 4.0D-02, 4.2D-01, 2.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -21.283500 4 C s 68 20.533591 3 C s
126 18.627985 5 C s 39 -17.325005 2 C s
155 -16.567981 6 C s 10 16.429599 1 C s
14 4.827319 1 C s 156 -4.145356 6 C px
128 4.079230 5 C py 196 -3.715267 7 Cl s
Vector 192 Occ=0.000000D+00 E= 1.518993D+00
MO Center= -4.4D-01, 5.9D-01, -1.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -11.044928 6 C s 10 10.968530 1 C s
39 -10.532286 2 C s 126 8.281659 5 C s
97 -8.200525 4 C s 68 7.511280 3 C s
72 7.201351 3 C s 14 -4.549767 1 C s
98 4.359057 4 C px 127 3.607407 5 C px
Vector 193 Occ=0.000000D+00 E= 1.528195D+00
MO Center= -9.1D-01, 9.8D-01, 1.3D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.191078 1 C s 97 -13.805560 4 C s
130 -11.749845 5 C s 72 -11.205381 3 C s
10 -9.649414 1 C s 16 -9.266807 1 C py
103 7.624114 4 C py 74 -7.435029 3 C py
132 -7.035989 5 C py 68 6.608439 3 C s
Vector 194 Occ=0.000000D+00 E= 1.580113D+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
----- ------------ --------------- ----- ------------ ---------------
68 12.295636 3 C s 39 -10.349815 2 C s
14 -8.124111 1 C s 10 7.363198 1 C s
126 5.995388 5 C s 130 5.877286 5 C s
221 -5.691630 8 C s 97 -5.280997 4 C s
99 -4.686438 4 C py 155 -3.835222 6 C s
Vector 195 Occ=0.000000D+00 E= 1.593750D+00
MO Center= 1.2D+00, 1.1D+00, 1.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 8.054364 8 C s 72 -5.780875 3 C s
130 5.228900 5 C s 68 -5.111882 3 C s
283 -4.887574 10 O s 225 4.077316 8 C s
69 3.810140 3 C px 235 -3.699161 8 C dxx
217 -3.567979 8 C s 39 3.328210 2 C s
Vector 196 Occ=0.000000D+00 E= 1.651220D+00
MO Center= 3.1D-01, 5.9D-01, -2.8D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.244013 3 C s 130 -10.376851 5 C s
225 -5.710758 8 C s 70 5.177960 3 C py
160 5.048792 6 C px 45 4.542135 2 C py
102 -3.506411 4 C px 159 3.344134 6 C s
97 3.207899 4 C s 99 2.947312 4 C py
Vector 197 Occ=0.000000D+00 E= 1.660067D+00
MO Center= 6.0D-01, 9.7D-01, -6.9D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.854147 2 C s 10 -6.453026 1 C s
68 -5.927670 3 C s 72 -4.061482 3 C s
69 3.773357 3 C px 155 3.303776 6 C s
41 -3.285250 2 C py 97 3.105900 4 C s
126 -3.018012 5 C s 86 2.445916 3 C dyz
Vector 198 Occ=0.000000D+00 E= 1.671800D+00
MO Center= 5.3D-01, 4.4D-01, -6.7D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.070754 3 C s 130 -10.148739 5 C s
70 -4.436721 3 C py 221 -4.427219 8 C s
40 4.290331 2 C px 45 3.959415 2 C py
98 -3.901857 4 C px 157 3.440849 6 C py
180 3.354616 7 Cl s 127 -3.140602 5 C px
Vector 199 Occ=0.000000D+00 E= 1.696543D+00
MO Center= -3.2D-01, 1.9D-01, 1.8D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.650917 3 C s 14 -9.172481 1 C s
155 -6.862849 6 C s 68 6.427488 3 C s
103 -4.964312 4 C py 225 -4.488123 8 C s
99 -4.442454 4 C py 126 4.221324 5 C s
131 -3.898333 5 C px 161 3.909601 6 C py
Vector 200 Occ=0.000000D+00 E= 1.755281D+00
MO Center= 1.2D+00, 9.4D-01, 1.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.933953 2 C s 68 -6.485410 3 C s
10 -4.545982 1 C s 155 4.507176 6 C s
72 3.593602 3 C s 97 3.541904 4 C s
196 -3.541830 7 Cl s 126 -3.287997 5 C s
41 -2.925402 2 C py 43 2.902767 2 C s
Vector 201 Occ=0.000000D+00 E= 1.792917D+00
MO Center= -1.5D+00, -1.7D+00, 3.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -14.693410 7 Cl s 180 14.548605 7 Cl s
97 8.866316 4 C s 155 7.707181 6 C s
132 -7.341989 5 C py 126 -7.152048 5 C s
43 5.902715 2 C s 209 -4.915791 7 Cl dyy
206 -4.591981 7 Cl dxx 211 -4.552325 7 Cl dzz
Vector 202 Occ=0.000000D+00 E= 1.827132D+00
MO Center= -3.6D-01, -9.6D-02, 6.8D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.845457 3 C s 14 -3.769622 1 C s
68 -3.645449 3 C s 170 -3.372709 6 C dxy
97 2.955431 4 C s 141 2.725688 5 C dxy
112 2.690126 4 C dxy 127 -2.467914 5 C px
69 2.134567 3 C px 40 2.035241 2 C px
Vector 203 Occ=0.000000D+00 E= 1.868152D+00
MO Center= 2.3D+00, 1.7D-01, -1.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 2.933101 8 C dxx 180 2.597931 7 Cl s
250 -2.559302 9 O s 217 2.179956 8 C s
14 2.168820 1 C s 238 2.105178 8 C dyy
82 -2.064025 3 C dxx 155 2.073053 6 C s
127 2.026302 5 C px 97 -1.751490 4 C s
Vector 204 Occ=0.000000D+00 E= 1.912335D+00
MO Center= 6.5D-02, 5.1D-01, 4.8D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.495408 3 C py 10 5.141583 1 C s
155 -4.691805 6 C s 39 -3.869306 2 C s
97 3.725948 4 C s 12 -3.582055 1 C py
157 -3.472049 6 C py 83 3.359600 3 C dxy
99 2.667158 4 C py 170 2.580710 6 C dxy
Vector 205 Occ=0.000000D+00 E= 1.959641D+00
MO Center= -4.1D-01, 8.2D-01, 4.1D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.231275 2 C s 27 -3.816711 1 C dyy
320 -3.643537 13 H s 10 -3.337596 1 C s
225 3.301842 8 C s 114 3.281301 4 C dyy
169 3.264927 6 C dxx 11 -3.130348 1 C px
159 -3.145536 6 C s 330 -3.065509 14 H s
Vector 206 Occ=0.000000D+00 E= 1.975877D+00
MO Center= -4.9D-01, 4.1D-01, -9.4D-03, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 5.560527 7 Cl s 25 4.997448 1 C dxy
10 4.789503 1 C s 54 4.667270 2 C dxy
14 4.393792 1 C s 180 -4.351452 7 Cl s
72 -4.130606 3 C s 39 -3.438409 2 C s
170 3.191113 6 C dxy 131 2.527330 5 C px
Vector 207 Occ=0.000000D+00 E= 1.987730D+00
MO Center= -7.5D-01, 1.1D-01, -8.6D-04, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.210414 1 C s 196 -6.007444 7 Cl s
97 -5.347557 4 C s 155 -5.339997 6 C s
320 5.170067 13 H s 126 5.033167 5 C s
180 5.006607 7 Cl s 169 -4.754195 6 C dxx
72 4.422350 3 C s 112 4.231059 4 C dxy
Vector 208 Occ=0.000000D+00 E= 2.021339D+00
MO Center= 3.7D-01, -2.0D-02, -4.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 4.425602 5 C dxy 112 4.127136 4 C dxy
72 3.335898 3 C s 111 -3.209632 4 C dxx
320 3.208476 13 H s 85 3.091044 3 C dyy
169 -2.873982 6 C dxx 330 2.829470 14 H s
68 2.723619 3 C s 25 -2.563581 1 C dxy
Vector 209 Occ=0.000000D+00 E= 2.032956D+00
MO Center= 1.7D+00, 7.7D-01, 5.1D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.030708 3 C s 97 -4.191291 4 C s
196 -3.626098 7 Cl s 126 3.375308 5 C s
180 3.351340 7 Cl s 155 -2.772764 6 C s
128 2.586889 5 C py 225 2.485365 8 C s
159 -2.397282 6 C s 43 2.240680 2 C s
Vector 210 Occ=0.000000D+00 E= 2.102223D+00
MO Center= -3.1D-01, 2.6D-01, 7.4D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.424751 5 C s 155 -7.621443 6 C s
10 7.461876 1 C s 97 -6.263735 4 C s
39 -5.871430 2 C s 141 -5.807311 5 C dxy
72 5.442012 3 C s 35 -5.147831 2 C s
156 -5.156050 6 C px 330 -4.891622 14 H s
Vector 211 Occ=0.000000D+00 E= 2.149744D+00
MO Center= 1.4D+00, 6.4D-01, 1.2D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.357960 3 C s 54 5.055888 2 C dxy
82 -4.503185 3 C dxx 310 -4.476931 12 H s
112 -4.138560 4 C dxy 39 -4.115759 2 C s
221 -3.543989 8 C s 320 -3.374342 13 H s
25 3.316596 1 C dxy 56 3.209509 2 C dyy
Vector 212 Occ=0.000000D+00 E= 2.204893D+00
MO Center= 6.7D-01, 4.6D-01, -6.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.746761 3 C s 112 6.220810 4 C dxy
85 -5.563703 3 C dyy 6 -4.927455 1 C s
53 4.317057 2 C dxx 151 4.226726 6 C s
225 -4.053079 8 C s 39 3.935687 2 C s
320 3.917521 13 H s 172 3.889577 6 C dyy
Vector 213 Occ=0.000000D+00 E= 2.255219D+00
MO Center= -1.2D-01, 7.6D-01, 3.6D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 11.230241 1 C dxy 300 10.956274 11 H s
10 9.266603 1 C s 54 8.294007 2 C dxy
310 -8.100641 12 H s 27 -7.598672 1 C dyy
169 7.305937 6 C dxx 330 -7.160978 14 H s
39 -6.964823 2 C s 6 -6.293528 1 C s
Vector 214 Occ=0.000000D+00 E= 2.261296D+00
MO Center= -2.0D+00, -2.3D+00, 2.3D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -2.121317 7 Cl pz 189 1.935603 7 Cl pz
195 1.243969 7 Cl pz 72 0.873679 3 C s
183 -0.754965 7 Cl pz 130 -0.563354 5 C s
199 -0.551029 7 Cl pz 225 -0.532942 8 C s
221 -0.455709 8 C s 279 -0.447120 10 O s
Vector 215 Occ=0.000000D+00 E= 2.289457D+00
MO Center= 2.3D+00, 1.6D+00, 3.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 7.313555 15 H s 279 -4.611466 10 O s
68 -4.254150 3 C s 69 -3.796950 3 C px
222 -3.773716 8 C px 281 -3.632870 10 O py
280 3.252311 10 O px 14 -2.773729 1 C s
73 -2.248551 3 C px 64 2.215468 3 C s
Vector 216 Occ=0.000000D+00 E= 2.347047D+00
MO Center= -1.7D+00, -2.0D+00, 6.8D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 3.181463 10 O s 202 1.620028 7 Cl dxz
72 1.557239 3 C s 25 -1.262439 1 C dxy
280 -1.236645 10 O px 310 1.230471 12 H s
54 -1.122991 2 C dxy 300 -1.117516 11 H s
82 1.091894 3 C dxx 208 -1.068538 7 Cl dxz
Vector 217 Occ=0.000000D+00 E= 2.362690D+00
MO Center= 8.5D-01, 1.7D-01, 6.4D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 10.093349 10 O s 25 -4.257759 1 C dxy
300 -3.991493 11 H s 310 3.943418 12 H s
280 -3.766220 10 O px 54 -3.578837 2 C dxy
217 -3.438564 8 C s 56 -3.202314 2 C dyy
223 -3.189744 8 C py 82 3.154294 3 C dxx
Vector 218 Occ=0.000000D+00 E= 2.393464D+00
MO Center= -2.1D-01, -9.1D-01, 4.7D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 6.928767 10 O s 39 4.286638 2 C s
10 -4.024535 1 C s 310 4.013077 12 H s
56 -3.954050 2 C dyy 236 -3.230188 8 C dxy
35 -2.878273 2 C s 14 2.854569 1 C s
82 2.740997 3 C dxx 54 -2.684917 2 C dxy
Vector 219 Occ=0.000000D+00 E= 2.414758D+00
MO Center= -1.6D+00, -1.9D+00, 7.0D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -5.444019 5 C s 72 5.021174 3 C s
126 -4.630235 5 C s 39 3.149099 2 C s
98 -2.534551 4 C px 236 -2.141308 8 C dxy
70 -1.903053 3 C py 102 -1.899758 4 C px
169 -1.885928 6 C dxx 56 -1.850045 2 C dyy
Vector 220 Occ=0.000000D+00 E= 2.453712D+00
MO Center= 2.9D-01, -1.1D-01, 1.1D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
236 5.783220 8 C dxy 83 5.611866 3 C dxy
10 5.375644 1 C s 300 5.099346 11 H s
25 5.015164 1 C dxy 310 -4.699617 12 H s
56 4.662564 2 C dyy 39 -4.621613 2 C s
35 3.757059 2 C s 27 -3.671738 1 C dyy
Vector 221 Occ=0.000000D+00 E= 2.479776D+00
MO Center= -2.0D+00, -2.3D+00, 1.3D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 1.720687 7 Cl dyz 210 -1.516276 7 Cl dyz
202 0.829395 7 Cl dxz 208 -0.731446 7 Cl dxz
144 -0.610877 5 C dyz 72 -0.578462 3 C s
225 0.578952 8 C s 129 0.477752 5 C pz
159 -0.478964 6 C s 236 0.435695 8 C dxy
Vector 222 Occ=0.000000D+00 E= 2.569626D+00
MO Center= 2.6D+00, -1.5D-01, -3.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 11.663456 9 O s 217 -4.707279 8 C s
223 4.391046 8 C py 252 4.143125 9 O py
39 3.916847 2 C s 225 3.801611 8 C s
251 -3.407658 9 O px 283 -3.138129 10 O s
238 -3.046195 8 C dyy 222 -2.758010 8 C px
Vector 223 Occ=0.000000D+00 E= 2.576502D+00
MO Center= 2.2D+00, 8.8D-01, 1.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.180799 3 C s 14 -4.644753 1 C s
130 -4.219515 5 C s 44 -3.549413 2 C px
221 -3.224239 8 C s 102 -2.339477 4 C px
340 -2.329718 15 H s 196 -2.079469 7 Cl s
235 -1.938694 8 C dxx 238 1.937572 8 C dyy
Vector 224 Occ=0.000000D+00 E= 2.609835D+00
MO Center= -8.4D-01, 1.0D-01, -1.5D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.118876 4 C s 126 -3.079517 5 C s
68 -2.108430 3 C s 72 -2.071942 3 C s
250 1.721452 9 O s 10 -1.584841 1 C s
39 1.576635 2 C s 180 1.452771 7 Cl s
196 1.251206 7 Cl s 169 -1.062039 6 C dxx
Vector 225 Occ=0.000000D+00 E= 2.622157D+00
MO Center= -1.5D+00, -1.7D+00, 9.9D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.247137 5 C s 155 -7.269653 6 C s
10 5.672356 1 C s 180 -4.215966 7 Cl s
39 -4.126782 2 C s 97 -3.939068 4 C s
68 3.905705 3 C s 169 3.680853 6 C dxx
330 -3.396763 14 H s 320 -2.738196 13 H s
Vector 226 Occ=0.000000D+00 E= 2.641587D+00
MO Center= -1.5D+00, -1.8D+00, 5.1D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.809595 4 C s 155 -5.898013 6 C s
127 -5.512986 5 C px 39 -3.445824 2 C s
70 3.268011 3 C py 10 3.201509 1 C s
98 -2.502215 4 C px 126 -2.386525 5 C s
112 2.348969 4 C dxy 223 -2.056452 8 C py
Vector 227 Occ=0.000000D+00 E= 2.718206D+00
MO Center= 1.9D+00, 1.4D+00, 2.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.647920 4 C s 279 -2.377866 10 O s
225 2.197171 8 C s 14 -2.181459 1 C s
159 -2.072002 6 C s 44 -2.019981 2 C px
68 -1.852961 3 C s 126 -1.828631 5 C s
235 1.706833 8 C dxx 222 -1.574194 8 C px
Vector 228 Occ=0.000000D+00 E= 2.769994D+00
MO Center= -1.3D+00, 5.3D-01, 1.5D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.235416 1 C pz 125 -1.177054 5 C pz
5 -0.914938 1 C pz 121 0.854274 5 C pz
221 0.788519 8 C s 72 -0.771856 3 C s
173 -0.739410 6 C dyz 133 -0.585587 5 C pz
129 0.501448 5 C pz 39 -0.448907 2 C s
Vector 229 Occ=0.000000D+00 E= 2.788297D+00
MO Center= -1.2D+00, 4.7D-01, 1.4D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.126813 1 C s 154 -1.357551 6 C pz
72 -1.242895 3 C s 150 0.987359 6 C pz
69 0.860648 3 C px 44 0.850036 2 C px
279 0.830069 10 O s 300 0.826524 11 H s
39 0.822327 2 C s 283 -0.786918 10 O s
Vector 230 Occ=0.000000D+00 E= 2.809461D+00
MO Center= -7.2D-01, 5.5D-01, 7.0D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.668488 11 H s 14 3.282209 1 C s
69 2.956950 3 C px 27 -2.485638 1 C dyy
25 2.451979 1 C dxy 130 -2.252826 5 C s
159 2.151874 6 C s 6 -2.091806 1 C s
141 -1.983453 5 C dxy 225 -1.977796 8 C s
Vector 231 Occ=0.000000D+00 E= 2.840624D+00
MO Center= -8.8D-02, 6.5D-01, 1.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 2.374551 11 H s 320 -2.077601 13 H s
159 2.063143 6 C s 69 1.987353 3 C px
112 -1.947883 4 C dxy 97 1.931779 4 C s
221 -1.859457 8 C s 83 -1.673317 3 C dxy
16 1.616972 1 C py 114 1.617346 4 C dyy
Vector 232 Occ=0.000000D+00 E= 2.865371D+00
MO Center= 2.7D-01, 5.8D-01, -2.7D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.175666 3 C s 14 -2.644077 1 C s
97 1.572271 4 C s 221 -1.526936 8 C s
283 1.306196 10 O s 127 -1.214327 5 C px
300 1.051380 11 H s 320 -1.023905 13 H s
126 -0.999898 5 C s 96 0.989331 4 C pz
Vector 233 Occ=0.000000D+00 E= 2.889775D+00
MO Center= -1.5D-01, 1.6D-01, -2.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 2.365339 5 C dxy 310 2.318735 12 H s
180 -2.217726 7 Cl s 191 -1.898538 7 Cl py
169 -1.842165 6 C dxx 143 1.787126 5 C dyy
41 -1.639556 2 C py 330 1.629404 14 H s
128 -1.318431 5 C py 127 -1.229287 5 C px
Vector 234 Occ=0.000000D+00 E= 2.902218D+00
MO Center= 2.0D-01, 1.8D-01, -1.7D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.695390 5 C s 14 -2.996548 1 C s
141 -2.271317 5 C dxy 132 1.864315 5 C py
180 1.837306 7 Cl s 310 -1.746947 12 H s
191 1.681221 7 Cl py 169 1.613946 6 C dxx
161 1.604440 6 C py 16 1.505740 1 C py
Vector 235 Occ=0.000000D+00 E= 2.991719D+00
MO Center= -9.7D-01, 6.7D-01, 2.0D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 5.385795 14 H s 155 5.051062 6 C s
156 4.649444 6 C px 68 3.897156 3 C s
39 -3.625402 2 C s 69 -3.599492 3 C px
41 3.530834 2 C py 169 -2.947813 6 C dxx
97 -2.865821 4 C s 310 -2.855180 12 H s
Vector 236 Occ=0.000000D+00 E= 3.004850D+00
MO Center= -3.5D-01, -1.2D-01, -2.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.626687 4 C s 320 4.339725 13 H s
99 4.217364 4 C py 10 3.696554 1 C s
39 -3.628062 2 C s 126 -3.511879 5 C s
98 -3.131343 4 C px 310 -2.956580 12 H s
93 -2.913930 4 C s 128 -2.858162 5 C py
Vector 237 Occ=0.000000D+00 E= 3.028880D+00
MO Center= -3.6D-01, 4.1D-01, -1.2D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 3.863045 8 C s 130 3.664506 5 C s
72 -3.501366 3 C s 10 -3.332991 1 C s
159 -3.346633 6 C s 73 -2.761525 3 C px
97 -2.665893 4 C s 102 2.395135 4 C px
320 -2.387261 13 H s 14 -2.304805 1 C s
Vector 238 Occ=0.000000D+00 E= 3.048280D+00
MO Center= -4.1D-01, 5.0D-01, 9.1D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 1.619451 8 C s 283 -1.625080 10 O s
130 1.595976 5 C s 10 1.566429 1 C s
72 -1.352296 3 C s 221 1.207591 8 C s
320 1.173460 13 H s 155 -1.151710 6 C s
97 1.029487 4 C s 68 -0.994906 3 C s
Vector 239 Occ=0.000000D+00 E= 3.087786D+00
MO Center= -3.3D-01, 6.2D-01, 5.0D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.733697 6 C s 126 -1.369010 5 C s
68 1.163717 3 C s 156 1.130277 6 C px
10 -1.123457 1 C s 330 1.112462 14 H s
128 -0.960194 5 C py 320 0.946485 13 H s
11 -0.854540 1 C px 14 -0.834927 1 C s
Vector 240 Occ=0.000000D+00 E= 3.123659D+00
MO Center= -6.5D-01, 5.6D-01, 9.0D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 -0.930128 3 C pz 125 -0.914413 5 C pz
38 0.852368 2 C pz 154 0.836957 6 C pz
28 0.800123 1 C dyz 9 -0.764911 1 C pz
96 0.702184 4 C pz 84 0.674405 3 C dxz
126 0.650086 5 C s 57 -0.645139 2 C dyz
Vector 241 Occ=0.000000D+00 E= 3.146242D+00
MO Center= 8.5D-01, 6.9D-01, 7.3D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 5.956736 10 O s 126 4.370722 5 C s
39 -4.255328 2 C s 225 3.403662 8 C s
97 -3.169461 4 C s 283 -3.120171 10 O s
68 2.533427 3 C s 10 2.351190 1 C s
159 -2.351110 6 C s 320 -2.326335 13 H s
Vector 242 Occ=0.000000D+00 E= 3.169622D+00
MO Center= 1.8D+00, 5.6D-02, -3.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 8.223342 9 O s 97 -5.782528 4 C s
225 2.937150 8 C s 68 2.903863 3 C s
126 2.845931 5 C s 69 -2.771362 3 C px
279 -2.734655 10 O s 254 -2.656301 9 O s
159 -2.467358 6 C s 267 -2.346426 9 O dyy
Vector 243 Occ=0.000000D+00 E= 3.197095D+00
MO Center= -3.0D-01, 2.9D-01, -1.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.119064 5 C s 97 -3.837497 4 C s
69 -3.047387 3 C px 250 -2.929362 9 O s
99 -2.787090 4 C py 10 2.654817 1 C s
300 -2.601553 11 H s 221 2.502814 8 C s
68 2.229327 3 C s 56 -2.019844 2 C dyy
Vector 244 Occ=0.000000D+00 E= 3.210087D+00
MO Center= 5.5D-01, 6.1D-01, 4.3D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.304041 4 C s 72 -3.877089 3 C s
10 -3.564560 1 C s 279 3.205785 10 O s
225 3.023143 8 C s 39 2.724807 2 C s
283 -2.428698 10 O s 155 2.281387 6 C s
159 -2.154880 6 C s 127 -2.143875 5 C px
Vector 245 Occ=0.000000D+00 E= 3.221960D+00
MO Center= 1.9D-03, 2.6D-01, -3.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.202726 6 C s 130 -4.600013 5 C s
39 4.067699 2 C s 10 -3.238836 1 C s
68 -3.254572 3 C s 72 3.248484 3 C s
97 3.096682 4 C s 250 -2.457640 9 O s
132 -2.410038 5 C py 12 2.044319 1 C py
Vector 246 Occ=0.000000D+00 E= 3.259298D+00
MO Center= -2.0D-03, 5.6D-01, -6.3D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.943127 5 C s 72 -2.627454 3 C s
225 2.427417 8 C s 97 -2.163552 4 C s
10 1.964167 1 C s 159 -1.685983 6 C s
14 -1.587920 1 C s 126 -1.418528 5 C s
279 1.353737 10 O s 157 -1.142023 6 C py
Vector 247 Occ=0.000000D+00 E= 3.286857D+00
MO Center= -1.1D-01, 8.4D-01, 1.7D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.439571 3 C s 10 2.718913 1 C s
97 -2.603782 4 C s 279 2.005470 10 O s
130 1.901514 5 C s 126 -1.707532 5 C s
155 -1.425628 6 C s 310 -1.273876 12 H s
99 -1.237571 4 C py 41 1.180586 2 C py
Vector 248 Occ=0.000000D+00 E= 3.296720D+00
MO Center= -1.7D-01, 2.7D-01, -3.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.299192 1 C s 126 -2.040220 5 C s
279 1.783697 10 O s 130 1.607011 5 C s
97 -1.471167 4 C s 157 -1.385580 6 C py
72 -1.359316 3 C s 250 -1.342238 9 O s
310 -1.127944 12 H s 68 1.018388 3 C s
Vector 249 Occ=0.000000D+00 E= 3.316906D+00
MO Center= -2.5D-01, 4.7D-01, -2.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.251610 1 C s 97 -2.969340 4 C s
68 2.762535 3 C s 72 2.068702 3 C s
221 -1.851474 8 C s 250 -1.811133 9 O s
16 1.637205 1 C py 43 -1.550633 2 C s
225 -1.525618 8 C s 14 -1.457500 1 C s
Vector 250 Occ=0.000000D+00 E= 3.335225D+00
MO Center= -7.1D-01, 5.4D-01, 2.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.550022 4 C s 10 -3.127902 1 C s
39 -2.935218 2 C s 70 2.590357 3 C py
14 2.162894 1 C s 16 -1.813120 1 C py
279 1.582982 10 O s 68 1.563662 3 C s
40 -1.511904 2 C px 170 -1.476907 6 C dxy
Vector 251 Occ=0.000000D+00 E= 3.341187D+00
MO Center= -7.3D-01, 7.4D-01, 4.7D-04, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -5.959754 3 C s 10 5.885441 1 C s
97 -5.738682 4 C s 130 5.689905 5 C s
155 -4.471974 6 C s 68 3.037400 3 C s
156 -2.939841 6 C px 15 2.493670 1 C px
128 2.275983 5 C py 70 -2.235875 3 C py
Vector 252 Occ=0.000000D+00 E= 3.350924D+00
MO Center= -4.0D-01, 5.3D-01, -1.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.351557 1 C s 39 -6.199209 2 C s
72 4.564875 3 C s 126 4.445502 5 C s
68 -4.417391 3 C s 97 -3.962897 4 C s
330 -3.135179 14 H s 11 2.908307 1 C px
40 2.360112 2 C px 6 -2.285704 1 C s
Vector 253 Occ=0.000000D+00 E= 3.367358D+00
MO Center= 2.1D-01, 5.9D-01, -1.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.422845 2 C s 68 -7.310782 3 C s
155 6.197841 6 C s 10 -5.651914 1 C s
72 -5.558860 3 C s 126 -4.245849 5 C s
41 -3.283445 2 C py 97 3.264761 4 C s
12 2.819486 1 C py 99 2.677263 4 C py
Vector 254 Occ=0.000000D+00 E= 3.396432D+00
MO Center= -5.4D-01, 7.4D-01, -1.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.035542 3 C s 39 -2.852517 2 C s
41 2.535930 2 C py 130 -2.544105 5 C s
69 -2.386001 3 C px 160 2.387385 6 C px
68 2.330399 3 C s 330 1.962742 14 H s
156 1.815739 6 C px 70 1.806667 3 C py
Vector 255 Occ=0.000000D+00 E= 3.407001D+00
MO Center= -1.5D-01, 3.0D-01, -6.6D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -8.754930 2 C s 155 -8.629614 6 C s
10 8.545054 1 C s 68 6.873926 3 C s
12 -4.538338 1 C py 156 -4.526657 6 C px
126 4.360506 5 C s 221 -4.122599 8 C s
70 3.744408 3 C py 11 3.021957 1 C px
Vector 256 Occ=0.000000D+00 E= 3.430183D+00
MO Center= 2.2D-01, 2.9D-01, 1.5D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.279722 5 C s 279 -6.025590 10 O s
155 -5.559460 6 C s 97 -5.381457 4 C s
68 4.092631 3 C s 250 4.037463 9 O s
10 3.814804 1 C s 99 -3.383531 4 C py
128 3.333609 5 C py 223 3.125463 8 C py
Vector 257 Occ=0.000000D+00 E= 3.438183D+00
MO Center= 6.2D-01, 7.0D-01, -2.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.745059 4 C s 126 -3.387300 5 C s
39 -2.802992 2 C s 70 2.162439 3 C py
279 2.142272 10 O s 72 -1.848084 3 C s
99 1.472088 4 C py 10 1.396738 1 C s
128 -1.371514 5 C py 237 -1.312963 8 C dxz
Vector 258 Occ=0.000000D+00 E= 3.450954D+00
MO Center= 2.4D-02, 6.1D-01, -6.1D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.500691 1 C s 279 2.185961 10 O s
25 -1.958131 1 C dxy 69 1.748496 3 C px
221 -1.730755 8 C s 99 1.566159 4 C py
54 -1.558295 2 C dxy 130 -1.529830 5 C s
10 -1.350853 1 C s 70 1.320990 3 C py
Vector 259 Occ=0.000000D+00 E= 3.475461D+00
MO Center= -2.3D-01, 1.0D+00, -4.0D-04, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.683376 3 C s 97 -4.643084 4 C s
14 4.558521 1 C s 126 4.449762 5 C s
155 -4.152366 6 C s 72 -3.759489 3 C s
12 -3.540731 1 C py 10 3.223108 1 C s
156 -3.182795 6 C px 70 -2.888148 3 C py
Vector 260 Occ=0.000000D+00 E= 3.501909D+00
MO Center= -4.1D-01, 4.7D-01, 6.3D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.346577 3 C s 155 -6.513090 6 C s
130 -6.154988 5 C s 10 6.111279 1 C s
68 4.606544 3 C s 126 4.459510 5 C s
41 3.531529 2 C py 225 -3.487673 8 C s
97 -3.268659 4 C s 12 -3.033086 1 C py
Vector 261 Occ=0.000000D+00 E= 3.533187D+00
MO Center= 8.2D-02, 3.8D-01, -3.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.416269 5 C s 221 -6.287397 8 C s
155 -5.779550 6 C s 68 4.324327 3 C s
128 3.284908 5 C py 97 -3.209847 4 C s
98 2.408244 4 C px 156 -2.408139 6 C px
310 -2.167756 12 H s 10 2.121366 1 C s
Vector 262 Occ=0.000000D+00 E= 3.543945D+00
MO Center= -8.1D-01, 8.5D-01, 2.2D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.870725 3 C s 221 1.779008 8 C s
279 -1.607969 10 O s 10 1.579317 1 C s
130 -1.480130 5 C s 225 -1.409999 8 C s
39 -1.174452 2 C s 54 -1.162634 2 C dxy
69 -1.117927 3 C px 40 1.071576 2 C px
Vector 263 Occ=0.000000D+00 E= 3.556417D+00
MO Center= -6.5D-01, 4.2D-01, 1.5D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.546641 2 C s 69 2.459373 3 C px
97 2.254180 4 C s 10 -1.973347 1 C s
250 -1.765815 9 O s 221 -1.637177 8 C s
279 1.502202 10 O s 223 -1.365956 8 C py
222 1.300801 8 C px 68 -1.279597 3 C s
Vector 264 Occ=0.000000D+00 E= 3.566185D+00
MO Center= -7.1D-02, 6.5D-01, 1.4D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.689231 3 C s 97 -3.076715 4 C s
10 2.683414 1 C s 68 2.450965 3 C s
130 -2.434960 5 C s 69 -2.183571 3 C px
279 -2.029439 10 O s 40 1.719948 2 C px
45 1.723995 2 C py 39 -1.705429 2 C s
Vector 265 Occ=0.000000D+00 E= 3.578626D+00
MO Center= -4.1D-01, 3.9D-01, 7.8D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.837962 4 C s 68 -4.020461 3 C s
39 2.504981 2 C s 99 2.467045 4 C py
69 2.427930 3 C px 330 2.288610 14 H s
320 1.760008 13 H s 250 -1.692300 9 O s
159 1.671073 6 C s 73 1.633295 3 C px
Vector 266 Occ=0.000000D+00 E= 3.605302D+00
MO Center= -2.9D-01, 1.7D-01, 7.3D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.786348 2 C s 68 -3.695106 3 C s
69 3.501701 3 C px 10 -3.096806 1 C s
97 3.066704 4 C s 126 -2.478651 5 C s
221 -2.123097 8 C s 41 -1.884946 2 C py
99 1.833944 4 C py 330 1.782622 14 H s
Vector 267 Occ=0.000000D+00 E= 3.609719D+00
MO Center= 1.9D-01, 8.7D-01, -1.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.602656 2 C s 68 -8.705824 3 C s
126 -8.705924 5 C s 10 -8.231290 1 C s
97 7.347486 4 C s 69 7.192970 3 C px
155 6.931230 6 C s 41 -4.752031 2 C py
300 -4.572554 11 H s 221 -4.424752 8 C s
Vector 268 Occ=0.000000D+00 E= 3.653306D+00
MO Center= 1.0D+00, 6.4D-01, -2.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.538064 3 C s 225 -4.527636 8 C s
10 -4.321631 1 C s 69 4.268733 3 C px
155 4.108808 6 C s 39 3.826902 2 C s
159 3.715327 6 C s 130 -3.378251 5 C s
222 3.265902 8 C px 126 -3.039529 5 C s
Vector 269 Occ=0.000000D+00 E= 3.683102D+00
MO Center= -4.5D-01, 5.5D-01, 4.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.247420 6 C s 126 -3.327428 5 C s
221 -3.302478 8 C s 225 2.771454 8 C s
69 2.416524 3 C px 10 -2.348063 1 C s
14 -2.092407 1 C s 53 -2.090967 2 C dxx
127 2.019651 5 C px 159 -2.016317 6 C s
Vector 270 Occ=0.000000D+00 E= 3.695529D+00
MO Center= -1.4D-01, 4.0D-01, -3.1D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -3.974947 6 C s 10 3.787467 1 C s
39 -3.793976 2 C s 69 -3.046796 3 C px
126 2.849952 5 C s 84 2.073227 3 C dxz
320 -2.067597 13 H s 93 1.913408 4 C s
111 1.723169 4 C dxx 98 1.694879 4 C px
Vector 271 Occ=0.000000D+00 E= 3.728898D+00
MO Center= -1.5D-01, 7.4D-01, 3.7D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 3.159977 8 C s 159 -2.513095 6 C s
69 2.073054 3 C px 43 1.859163 2 C s
130 -1.821302 5 C s 15 -1.760778 1 C px
11 1.454404 1 C px 99 1.325860 4 C py
161 -1.315416 6 C py 16 -1.306087 1 C py
Vector 272 Occ=0.000000D+00 E= 3.735835D+00
MO Center= -7.8D-01, 7.2D-01, 2.3D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -7.780308 3 C s 39 7.326381 2 C s
155 7.346833 6 C s 97 6.798512 4 C s
126 -6.490973 5 C s 10 -5.677465 1 C s
14 -5.088975 1 C s 41 -4.651498 2 C py
69 3.917051 3 C px 128 -3.532136 5 C py
Vector 273 Occ=0.000000D+00 E= 3.759392D+00
MO Center= 3.2D-01, 5.8D-01, -4.5D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 4.185567 3 C py 279 3.637689 10 O s
250 -3.454364 9 O s 97 3.273308 4 C s
310 3.050926 12 H s 39 -2.887143 2 C s
300 -2.888493 11 H s 56 -2.606483 2 C dyy
35 -2.366883 2 C s 14 2.159249 1 C s
Vector 274 Occ=0.000000D+00 E= 3.782679D+00
MO Center= 7.0D-01, 4.8D-01, -2.8D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.670815 1 C s 72 -3.627157 3 C s
44 2.873850 2 C px 68 2.792246 3 C s
221 -2.671368 8 C s 225 -2.571493 8 C s
56 -2.391188 2 C dyy 159 2.199661 6 C s
35 -1.874026 2 C s 83 -1.817982 3 C dxy
Vector 275 Occ=0.000000D+00 E= 3.812478D+00
MO Center= 1.8D+00, 2.0D+00, 5.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 3.554208 3 C px 155 3.533139 6 C s
39 3.286838 2 C s 97 3.058459 4 C s
126 -3.067104 5 C s 10 -2.825306 1 C s
41 -2.624370 2 C py 68 -2.338305 3 C s
221 -1.724474 8 C s 99 1.551100 4 C py
Vector 276 Occ=0.000000D+00 E= 3.882560D+00
MO Center= 2.2D-01, 6.0D-01, 2.5D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 13.830712 4 C s 126 -13.318092 5 C s
155 10.610899 6 C s 68 -10.184647 3 C s
10 -9.149122 1 C s 25 7.668854 1 C dxy
39 7.405963 2 C s 54 5.537025 2 C dxy
156 5.091492 6 C px 300 4.717499 11 H s
Vector 277 Occ=0.000000D+00 E= 3.932048D+00
MO Center= -1.4D+00, 1.4D+00, 2.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.951495 3 C s 126 6.830547 5 C s
97 -6.159551 4 C s 39 -5.732974 2 C s
155 -5.099897 6 C s 10 4.271511 1 C s
25 -3.774600 1 C dxy 54 -3.040907 2 C dxy
69 -2.322043 3 C px 156 -2.214367 6 C px
Vector 278 Occ=0.000000D+00 E= 3.942304D+00
MO Center= 3.4D-01, 7.3D-01, -2.7D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.718599 2 C s 68 -9.645466 3 C s
126 -7.959889 5 C s 155 6.163630 6 C s
97 5.337029 4 C s 10 -5.278600 1 C s
25 4.599292 1 C dxy 41 -3.915196 2 C py
112 -3.648568 4 C dxy 70 -3.341394 3 C py
Vector 279 Occ=0.000000D+00 E= 3.952273D+00
MO Center= -4.4D-01, 6.6D-01, 2.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -7.559910 5 C s 97 7.448301 4 C s
68 -6.145884 3 C s 155 4.850503 6 C s
10 -4.721586 1 C s 39 4.461379 2 C s
54 4.457621 2 C dxy 83 -3.964979 3 C dxy
25 3.608558 1 C dxy 99 3.313286 4 C py
Vector 280 Occ=0.000000D+00 E= 3.980126D+00
MO Center= -1.2D+00, 3.5D-01, 2.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.892615 3 C s 39 -1.579896 2 C s
126 1.579007 5 C s 221 -1.394039 8 C s
83 1.363951 3 C dxy 97 -1.260972 4 C s
10 1.140074 1 C s 14 1.052786 1 C s
225 -0.897042 8 C s 25 -0.885896 1 C dxy
Vector 281 Occ=0.000000D+00 E= 3.986530D+00
MO Center= 3.6D-01, 1.1D-01, -4.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.055481 2 C s 130 -1.592694 5 C s
10 -1.401226 1 C s 83 -1.211041 3 C dxy
72 1.200462 3 C s 126 -1.123072 5 C s
68 -1.044263 3 C s 325 -0.857769 13 H pz
40 -0.826438 2 C px 221 0.830549 8 C s
Vector 282 Occ=0.000000D+00 E= 3.998086D+00
MO Center= -7.9D-01, 1.6D+00, -3.5D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -1.114237 8 C s 83 1.053594 3 C dxy
56 0.844236 2 C dyy 315 -0.717572 12 H pz
318 0.688616 12 H pz 305 0.680788 11 H pz
308 -0.667285 11 H pz 57 -0.636383 2 C dyz
196 -0.634083 7 Cl s 155 0.628406 6 C s
Vector 283 Occ=0.000000D+00 E= 4.039814D+00
MO Center= -2.2D-01, 6.7D-01, 7.4D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.335230 3 C s 39 -3.899759 2 C s
155 3.508840 6 C s 97 -3.427698 4 C s
54 3.169455 2 C dxy 72 -3.122475 3 C s
225 2.675386 8 C s 151 -2.423961 6 C s
112 -2.391686 4 C dxy 310 -2.210620 12 H s
Vector 284 Occ=0.000000D+00 E= 4.073725D+00
MO Center= 1.3D-02, 8.7D-01, 9.8D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.162879 4 C s 320 3.483087 13 H s
112 3.403773 4 C dxy 68 -3.370464 3 C s
82 3.305789 3 C dxx 14 -3.285949 1 C s
114 -3.094707 4 C dyy 93 -3.070944 4 C s
83 2.816795 3 C dxy 72 2.376925 3 C s
Vector 285 Occ=0.000000D+00 E= 4.083817D+00
MO Center= -6.2D-01, 1.1D+00, 5.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -11.033061 6 C s 97 -10.967111 4 C s
10 10.909272 1 C s 126 10.171934 5 C s
68 8.125597 3 C s 39 -4.742660 2 C s
300 4.723552 11 H s 6 -4.510968 1 C s
156 -3.839722 6 C px 27 -3.688825 1 C dyy
Vector 286 Occ=0.000000D+00 E= 4.098466D+00
MO Center= -8.0D-02, 3.7D-01, 2.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -7.450950 3 C s 39 6.955958 2 C s
155 6.904410 6 C s 10 -6.018598 1 C s
169 -5.678764 6 C dxx 330 5.198603 14 H s
151 -4.060824 6 C s 300 -3.571182 11 H s
56 -3.526257 2 C dyy 27 3.382336 1 C dyy
Vector 287 Occ=0.000000D+00 E= 4.115611D+00
MO Center= -3.3D-01, 9.6D-01, 1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.947242 2 C s 10 -6.960234 1 C s
310 4.611985 12 H s 35 -3.840111 2 C s
56 -3.575302 2 C dyy 330 -3.233009 14 H s
155 3.014235 6 C s 72 -2.923576 3 C s
41 -2.816460 2 C py 169 2.619544 6 C dxx
Vector 288 Occ=0.000000D+00 E= 4.151439D+00
MO Center= -5.8D-01, 7.4D-01, 7.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.838952 5 C s 93 4.219283 4 C s
320 -4.078773 13 H s 82 -3.767504 3 C dxx
114 3.729089 4 C dyy 155 -3.704445 6 C s
111 3.599122 4 C dxx 35 3.511139 2 C s
122 -3.406439 5 C s 56 3.338285 2 C dyy
Vector 289 Occ=0.000000D+00 E= 4.175606D+00
MO Center= 5.3D-01, 6.8D-01, 1.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.381504 1 C s 39 -5.272084 2 C s
72 4.599397 3 C s 70 3.750954 3 C py
126 3.758030 5 C s 82 3.663801 3 C dxx
98 3.535740 4 C px 155 -3.000549 6 C s
112 2.440146 4 C dxy 99 2.285730 4 C py
Vector 290 Occ=0.000000D+00 E= 4.194503D+00
MO Center= 2.6D-01, 9.8D-01, 1.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.815135 3 C s 169 -3.637644 6 C dxx
330 3.563338 14 H s 155 -2.682364 6 C s
14 -2.610741 1 C s 39 2.571782 2 C s
141 2.356822 5 C dxy 143 1.991317 5 C dyy
159 1.898633 6 C s 300 -1.877809 11 H s
Vector 291 Occ=0.000000D+00 E= 4.220945D+00
MO Center= 1.3D+00, 1.5D+00, 3.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.681902 3 C s 130 -4.938514 5 C s
6 -2.712564 1 C s 68 -2.583691 3 C s
93 2.508210 4 C s 126 2.487695 5 C s
310 -2.496677 12 H s 320 -2.491303 13 H s
114 2.462233 4 C dyy 112 -2.301290 4 C dxy
Vector 292 Occ=0.000000D+00 E= 4.280818D+00
MO Center= -2.0D+00, 7.1D-01, 6.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 5.585198 6 C py 12 4.000740 1 C py
126 3.762649 5 C s 11 3.716447 1 C px
127 -3.479547 5 C px 40 3.296742 2 C px
128 3.258390 5 C py 10 -2.933165 1 C s
70 -2.818827 3 C py 99 -2.785360 4 C py
Vector 293 Occ=0.000000D+00 E= 4.318034D+00
MO Center= -2.3D-01, 1.3D+00, 2.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.029448 1 C s 39 -5.088629 2 C s
25 -4.740015 1 C dxy 130 4.185971 5 C s
40 3.602005 2 C px 54 -3.471781 2 C dxy
11 3.384383 1 C px 225 3.168592 8 C s
72 -2.991496 3 C s 172 2.904302 6 C dyy
Vector 294 Occ=0.000000D+00 E= 4.359763D+00
MO Center= -1.4D-01, 1.3D+00, 6.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.389628 2 C s 310 -5.181430 12 H s
25 5.102957 1 C dxy 300 4.791040 11 H s
54 4.723704 2 C dxy 68 -4.391160 3 C s
130 -4.225869 5 C s 14 4.032322 1 C s
56 3.829247 2 C dyy 70 -3.572122 3 C py
Vector 295 Occ=0.000000D+00 E= 4.396987D+00
MO Center= -1.3D-01, -2.4D-02, -2.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 7.225376 3 C py 40 -5.774895 2 C px
98 5.347349 4 C px 127 5.336752 5 C px
157 -4.739932 6 C py 99 4.173099 4 C py
11 -3.929421 1 C px 68 -2.794453 3 C s
126 2.800817 5 C s 72 -2.707718 3 C s
Vector 296 Occ=0.000000D+00 E= 4.478291D+00
MO Center= -2.1D-01, 1.6D-01, -1.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.500588 1 C s 85 4.477176 3 C dyy
172 -4.308837 6 C dyy 112 -3.916471 4 C dxy
141 -3.919747 5 C dxy 53 -3.859680 2 C dxx
35 -3.777270 2 C s 64 3.791775 3 C s
24 3.567724 1 C dxx 140 3.474580 5 C dxx
Vector 297 Occ=0.000000D+00 E= 4.540451D+00
MO Center= -7.6D-02, 4.5D-01, -7.4D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -7.932548 3 C s 39 7.337407 2 C s
97 6.829498 4 C s 112 -6.329442 4 C dxy
330 5.772608 14 H s 72 5.071527 3 C s
85 4.836334 3 C dyy 169 -4.752868 6 C dxx
300 -4.228860 11 H s 221 -4.110225 8 C s
Vector 298 Occ=0.000000D+00 E= 4.601692D+00
MO Center= -1.8D+00, -1.9D+00, 1.5D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 11.738775 7 Cl s 196 -8.491879 7 Cl s
155 6.630996 6 C s 179 6.333438 7 Cl s
97 5.884655 4 C s 126 -5.871556 5 C s
68 -4.808256 3 C s 206 -4.501407 7 Cl dxx
209 -4.479756 7 Cl dyy 211 -4.419530 7 Cl dzz
Vector 299 Occ=0.000000D+00 E= 4.676033D+00
MO Center= -9.4D-01, 1.2D+00, 1.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.865492 2 C s 320 2.659987 13 H s
155 2.062908 6 C s 10 2.012707 1 C s
300 -1.928062 11 H s 112 1.845388 4 C dxy
72 -1.828993 3 C s 97 -1.801206 4 C s
126 -1.683821 5 C s 301 -1.611423 11 H s
Vector 300 Occ=0.000000D+00 E= 4.807834D+00
MO Center= -5.0D-01, 3.6D-01, -3.4D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.980231 7 Cl s 68 2.931044 3 C s
155 -2.698710 6 C s 310 -2.671972 12 H s
72 2.458915 3 C s 330 2.370371 14 H s
112 2.232665 4 C dxy 56 1.998644 2 C dyy
169 -1.957357 6 C dxx 130 -1.816813 5 C s
Vector 301 Occ=0.000000D+00 E= 4.927992D+00
MO Center= -4.7D-01, 6.1D-01, -1.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.404849 4 C dxy 225 -2.317491 8 C s
97 -2.199179 4 C s 320 2.145554 13 H s
25 -2.001634 1 C dxy 155 -1.935406 6 C s
73 1.899760 3 C px 180 1.860460 7 Cl s
10 1.655067 1 C s 141 1.648546 5 C dxy
Vector 302 Occ=0.000000D+00 E= 5.011412D+00
MO Center= 2.7D+00, 1.7D+00, 3.2D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.951429 3 C s 14 -5.300842 1 C s
44 -3.143488 2 C px 130 -2.551469 5 C s
103 -1.762801 4 C py 131 -1.729817 5 C px
102 -1.675561 4 C px 15 -1.634269 1 C px
278 -1.359472 10 O pz 68 -1.164715 3 C s
Vector 303 Occ=0.000000D+00 E= 5.058255D+00
MO Center= 1.8D+00, -2.1D-01, -3.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.256436 5 C s 72 -2.643925 3 C s
102 2.041912 4 C px 39 1.470210 2 C s
10 -1.318650 1 C s 249 -1.208117 9 O pz
155 0.995451 6 C s 245 0.968295 9 O pz
70 -0.945848 3 C py 73 -0.947101 3 C px
Vector 304 Occ=0.000000D+00 E= 5.080106D+00
MO Center= -1.6D-01, 6.0D-02, -1.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.376489 3 C s 130 -2.616493 5 C s
14 -2.428190 1 C s 225 -2.035404 8 C s
221 -2.016928 8 C s 160 1.998105 6 C px
151 -1.669129 6 C s 152 -1.467837 6 C px
131 -1.391130 5 C px 123 -1.343553 5 C px
Vector 305 Occ=0.000000D+00 E= 5.090294D+00
MO Center= 3.1D-01, 5.1D-01, -3.6D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.893243 3 C s 130 -2.862606 5 C s
83 2.289015 3 C dxy 132 -1.794647 5 C py
45 1.718808 2 C py 35 1.605956 2 C s
66 -1.586965 3 C py 95 -1.545846 4 C py
37 -1.448257 2 C py 102 -1.427281 4 C px
Vector 306 Occ=0.000000D+00 E= 5.167674D+00
MO Center= -1.2D+00, 1.6D+00, 1.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 4.559489 1 C dxy 169 3.844755 6 C dxx
54 3.825218 2 C dxy 300 3.611838 11 H s
27 -3.362947 1 C dyy 330 -2.974847 14 H s
6 -2.925838 1 C s 97 2.935999 4 C s
56 2.891957 2 C dyy 310 -2.810408 12 H s
Vector 307 Occ=0.000000D+00 E= 5.267135D+00
MO Center= 3.2D-02, 2.9D-01, -8.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.602926 5 C s 170 -2.339549 6 C dxy
153 -2.305977 6 C py 123 2.282941 5 C px
94 2.103779 4 C px 66 2.082423 3 C py
36 -1.910152 2 C px 72 -1.902896 3 C s
7 -1.816148 1 C px 54 1.691933 2 C dxy
Vector 308 Occ=0.000000D+00 E= 5.312801D+00
MO Center= 1.8D+00, 1.1D-01, -2.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 4.191163 3 C dxy 130 2.426435 5 C s
56 2.291326 2 C dyy 72 -2.228781 3 C s
222 1.913413 8 C px 236 1.902292 8 C dxy
69 1.889398 3 C px 66 -1.836294 3 C py
36 1.661574 2 C px 68 1.616617 3 C s
Vector 309 Occ=0.000000D+00 E= 5.614589D+00
MO Center= 2.6D+00, 1.5D+00, 2.9D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.802234 3 C s 276 1.796306 10 O px
130 -1.693116 5 C s 221 -1.699405 8 C s
250 -1.578109 9 O s 238 1.443954 8 C dyy
85 -1.414991 3 C dyy 68 1.363396 3 C s
222 1.305883 8 C px 223 -1.211026 8 C py
Vector 310 Occ=0.000000D+00 E= 6.025167D+00
MO Center= 2.6D+00, 1.2D+00, 1.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.927661 3 C s 14 -1.918954 1 C s
218 1.664610 8 C px 112 1.606734 4 C dxy
221 -1.485106 8 C s 85 -1.456425 3 C dyy
277 1.437040 10 O py 82 1.351754 3 C dxx
54 -1.330050 2 C dxy 39 -1.288732 2 C s
Vector 311 Occ=0.000000D+00 E= 6.373317D+00
MO Center= 2.7D+00, 3.8D-01, -1.9D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
236 2.541278 8 C dxy 219 2.429457 8 C py
97 2.369969 4 C s 248 1.716313 9 O py
217 -1.646754 8 C s 250 1.367674 9 O s
70 1.255089 3 C py 85 1.169096 3 C dyy
93 -1.150466 4 C s 265 -1.146131 9 O dxy
Vector 312 Occ=0.000000D+00 E= 6.784723D+00
MO Center= 2.9D+00, 9.3D-02, -3.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 -1.377532 9 O dxz 70 1.347082 3 C py
39 -1.107295 2 C s 262 -0.814116 9 O dyz
266 0.709027 9 O dxz 98 0.666369 4 C px
130 0.598568 5 C s 291 -0.573846 10 O dyz
14 -0.563864 1 C s 97 0.545507 4 C s
Vector 313 Occ=0.000000D+00 E= 6.861985D+00
MO Center= 2.8D+00, 1.4D+00, 2.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
289 1.514113 10 O dxz 70 -1.185889 3 C py
97 -0.993715 4 C s 40 0.910470 2 C px
295 -0.875044 10 O dxz 39 0.853405 2 C s
288 -0.818244 10 O dxy 130 -0.623793 5 C s
14 0.572506 1 C s 294 0.556593 10 O dxy
Vector 314 Occ=0.000000D+00 E= 6.882345D+00
MO Center= 2.9D+00, -1.9D-01, -4.3D-01, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.254053 3 C s 14 -1.244291 1 C s
236 -1.214477 8 C dxy 259 -1.158417 9 O dxy
127 -1.014225 5 C px 126 -0.988029 5 C s
223 -0.992274 8 C py 279 0.936923 10 O s
97 0.869617 4 C s 250 -0.872686 9 O s
Vector 315 Occ=0.000000D+00 E= 6.972878D+00
MO Center= 2.8D+00, 1.3D+00, 1.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 1.108849 10 O dyz 97 -0.912459 4 C s
70 -0.816477 3 C py 297 -0.777293 10 O dyz
72 -0.773402 3 C s 290 -0.701626 10 O dyy
54 -0.662714 2 C dxy 225 0.653938 8 C s
292 0.655767 10 O dzz 159 -0.590615 6 C s
Vector 316 Occ=0.000000D+00 E= 7.083616D+00
MO Center= 2.9D+00, 3.0D-02, -3.4D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 -1.013205 9 O dyz 260 1.004765 9 O dxz
72 -0.817400 3 C s 268 0.808020 9 O dyz
266 -0.783385 9 O dxz 85 0.752434 3 C dyy
289 -0.671399 10 O dxz 239 0.615776 8 C dyz
69 -0.592490 3 C px 112 -0.590923 4 C dxy
Vector 317 Occ=0.000000D+00 E= 7.176605D+00
MO Center= 2.8D+00, 1.1D+00, 1.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 3.144795 10 O s 236 2.190052 8 C dxy
223 -1.843653 8 C py 83 1.711477 3 C dxy
280 -1.442654 10 O px 217 -1.091544 8 C s
254 -1.051257 9 O s 340 -1.056464 15 H s
250 -0.995755 9 O s 298 -0.933792 10 O dzz
Vector 318 Occ=0.000000D+00 E= 7.232620D+00
MO Center= 2.9D+00, 5.6D-01, -1.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.450747 9 O s 279 -2.622911 10 O s
223 1.914766 8 C py 236 1.889776 8 C dxy
83 1.504207 3 C dxy 252 1.354945 9 O py
221 1.091552 8 C s 283 -1.001684 10 O s
235 -0.987066 8 C dxx 291 0.957001 10 O dyz
Vector 319 Occ=0.000000D+00 E= 7.307799D+00
MO Center= 2.9D+00, 5.3D-01, -1.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 3.478681 10 O s 250 2.505955 9 O s
72 -2.427283 3 C s 238 -2.106685 8 C dyy
340 -1.894497 15 H s 14 1.793426 1 C s
280 -1.743223 10 O px 69 1.571331 3 C px
283 -1.432385 10 O s 251 -1.405436 9 O px
Vector 320 Occ=0.000000D+00 E= 7.394241D+00
MO Center= 2.9D+00, 1.0D+00, 5.4D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.681987 9 O s 279 2.884337 10 O s
235 -2.793447 8 C dxx 68 -2.713448 3 C s
225 2.645559 8 C s 39 2.524472 2 C s
217 -2.434133 8 C s 238 -2.010347 8 C dyy
281 -1.851514 10 O py 159 -1.834536 6 C s
Vector 321 Occ=0.000000D+00 E= 7.486126D+00
MO Center= 2.9D+00, 1.4D+00, 2.1D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 1.799953 15 H s 294 1.643168 10 O dxy
130 1.549111 5 C s 279 -1.541019 10 O s
225 1.520540 8 C s 288 -1.502449 10 O dxy
72 -1.446622 3 C s 222 -1.422142 8 C px
159 -1.343373 6 C s 69 -1.247541 3 C px
Vector 322 Occ=0.000000D+00 E= 8.530738D+00
MO Center= -8.3D-01, 3.1D-01, 5.1D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.374483 5 C s 151 3.174392 6 C s
93 2.996986 4 C s 35 2.826596 2 C s
6 2.756103 1 C s 155 2.573681 6 C s
97 2.380691 4 C s 64 2.331958 3 C s
126 2.298683 5 C s 196 -2.193239 7 Cl s
Vector 323 Occ=0.000000D+00 E= 8.662312D+00
MO Center= -6.6D-01, 5.7D-01, 2.0D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -4.038160 5 C s 35 3.998680 2 C s
126 -3.257393 5 C s 6 3.135191 1 C s
39 2.898216 2 C s 10 2.505819 1 C s
93 -2.316398 4 C s 97 -1.931102 4 C s
52 -1.817544 2 C dzz 50 -1.805735 2 C dyy
Vector 324 Occ=0.000000D+00 E= 8.680905D+00
MO Center= -4.7D-01, 4.4D-01, -2.3D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.269086 3 C s 151 -3.521246 6 C s
68 3.401607 3 C s 93 3.146504 4 C s
155 -3.122223 6 C s 6 -2.676179 1 C s
72 -2.425634 3 C s 81 -1.955541 3 C dzz
76 -1.930335 3 C dxx 79 -1.919209 3 C dyy
Vector 325 Occ=0.000000D+00 E= 8.838984D+00
MO Center= 2.1D+00, 5.6D-01, -9.7D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 8.084177 8 C s 72 -5.856908 3 C s
217 5.669917 8 C s 130 3.215293 5 C s
232 -3.075208 8 C dyy 229 -3.034622 8 C dxx
234 -3.049194 8 C dzz 238 -3.034183 8 C dyy
240 -2.769823 8 C dzz 225 2.740116 8 C s
Vector 326 Occ=0.000000D+00 E= 8.909628D+00
MO Center= -7.1D-01, 4.2D-01, 4.2D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -7.138000 5 C s 72 6.727708 3 C s
39 5.578361 2 C s 126 5.187529 5 C s
225 -4.900389 8 C s 155 -4.366807 6 C s
68 -3.413853 3 C s 122 3.224250 5 C s
159 3.145737 6 C s 35 2.996554 2 C s
Vector 327 Occ=0.000000D+00 E= 8.919090D+00
MO Center= -7.2D-01, 5.3D-01, 2.5D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -7.134141 3 C s 14 6.876618 1 C s
10 -5.773481 1 C s 97 -5.245550 4 C s
155 4.734132 6 C s 68 4.141296 3 C s
6 -3.087837 1 C s 93 -2.925599 4 C s
151 2.501269 6 C s 64 2.343631 3 C s
Vector 328 Occ=0.000000D+00 E= 9.025617D+00
MO Center= -4.1D-01, 5.6D-01, -4.7D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.235046 3 C s 39 -6.732826 2 C s
97 -6.499025 4 C s 10 6.339427 1 C s
126 5.922524 5 C s 155 -5.640607 6 C s
35 -2.500214 2 C s 64 2.376669 3 C s
6 2.351253 1 C s 93 -2.341323 4 C s
Vector 329 Occ=0.000000D+00 E= 1.434549D+01
MO Center= -2.0D+00, -2.4D+00, 1.6D-02, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 5.536896 7 Cl s 179 4.867066 7 Cl s
196 -3.801513 7 Cl s 177 -3.142988 7 Cl s
200 -2.657785 7 Cl dxx 203 -2.659022 7 Cl dyy
205 -2.659853 7 Cl dzz 206 -2.169149 7 Cl dxx
209 -2.155159 7 Cl dyy 211 -2.160510 7 Cl dzz
Vector 330 Occ=0.000000D+00 E= 1.762551D+01
MO Center= 2.9D+00, 1.1D+00, 9.1D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.499816 10 O s 279 4.623404 10 O s
72 -4.401250 3 C s 246 4.402529 9 O s
250 3.372963 9 O s 225 3.039202 8 C s
287 -2.739755 10 O dxx 292 -2.744591 10 O dzz
290 -2.730290 10 O dyy 130 2.673441 5 C s
Vector 331 Occ=0.000000D+00 E= 1.786118D+01
MO Center= 2.9D+00, 3.3D-01, -2.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.248627 9 O s 250 6.226206 9 O s
279 -4.258938 10 O s 275 -4.222595 10 O s
258 -2.751178 9 O dxx 261 -2.748533 9 O dyy
263 -2.751163 9 O dzz 269 -2.350446 9 O dzz
264 -2.333197 9 O dxx 267 -2.298214 9 O dyy
Vector 332 Occ=0.000000D+00 E= 2.586246D+01
MO Center= -2.0D+00, -2.3D+00, 1.6D-02, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 3.444203 7 Cl pz 183 3.412737 7 Cl pz
189 -2.434572 7 Cl pz 192 1.290768 7 Cl pz
195 -0.614871 7 Cl pz 199 0.290015 7 Cl pz
225 0.202438 8 C s 72 -0.189538 3 C s
144 0.174952 5 C dyz 130 0.171830 5 C s
Vector 333 Occ=0.000000D+00 E= 2.622160D+01
MO Center= -2.0D+00, -2.3D+00, 1.6D-02, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.128000 7 Cl px 181 3.109813 7 Cl px
187 -2.275805 7 Cl px 14 2.036699 1 C s
127 -1.894717 5 C px 97 1.836849 4 C s
185 -1.517818 7 Cl py 182 -1.509015 7 Cl py
155 -1.450386 6 C s 98 -1.364171 4 C px
Vector 334 Occ=0.000000D+00 E= 2.766830D+01
MO Center= -2.0D+00, -2.3D+00, 1.6D-02, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.871342 4 C s 155 4.690109 6 C s
126 -4.072548 5 C s 68 -3.802558 3 C s
10 -3.650931 1 C s 182 -3.260052 7 Cl py
185 -3.235922 7 Cl py 128 -2.785148 5 C py
188 2.654725 7 Cl py 39 2.530460 2 C s
Vector 335 Occ=0.000000D+00 E= 3.452680D+01
MO Center= -7.4D-01, 5.1D-01, 4.3D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.004847 1 C s 6 2.762846 1 C s
126 2.769056 5 C s 97 2.743322 4 C s
151 2.722701 6 C s 196 -2.730788 7 Cl s
35 2.677688 2 C s 93 2.650499 4 C s
122 2.403965 5 C s 155 2.350929 6 C s
Vector 336 Occ=0.000000D+00 E= 3.564659D+01
MO Center= -1.2D-02, 3.4D-01, -1.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 6.989809 8 C s 155 -5.811772 6 C s
151 -3.987878 6 C s 97 3.636230 4 C s
217 3.337026 8 C s 147 3.076008 6 C s
213 -2.942527 8 C s 68 -2.672922 3 C s
169 2.393879 6 C dxx 238 -2.138707 8 C dyy
Vector 337 Occ=0.000000D+00 E= 3.583667D+01
MO Center= -3.2D-03, 7.2D-01, -1.4D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.363104 2 C s 35 4.205073 2 C s
93 -3.831132 4 C s 130 -3.658132 5 C s
31 -3.275991 2 C s 97 -3.231713 4 C s
14 2.949986 1 C s 89 2.720110 4 C s
221 2.586751 8 C s 225 -2.474757 8 C s
Vector 338 Occ=0.000000D+00 E= 3.591273D+01
MO Center= -8.3D-01, 9.4D-01, 1.1D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 -8.101060 1 C s 10 7.747067 1 C s
72 7.611048 3 C s 6 4.035663 1 C s
97 3.880980 4 C s 68 -3.683394 3 C s
2 -3.460108 1 C s 126 -3.156361 5 C s
155 -3.091900 6 C s 16 2.796610 1 C py
Vector 339 Occ=0.000000D+00 E= 3.606115D+01
MO Center= 4.0D-01, 6.4D-01, -2.8D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.741856 3 C s 130 -6.187333 5 C s
221 -5.492429 8 C s 225 -4.587767 8 C s
155 -4.404833 6 C s 217 -3.516663 8 C s
159 3.378280 6 C s 39 3.229866 2 C s
126 3.197223 5 C s 213 2.882037 8 C s
Vector 340 Occ=0.000000D+00 E= 3.613650D+01
MO Center= -1.3D-01, -1.2D-02, -1.3D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.819941 3 C s 68 -6.283749 3 C s
130 -5.529694 5 C s 126 5.414535 5 C s
64 -4.670940 3 C s 225 -4.143042 8 C s
122 4.020651 5 C s 60 3.430674 3 C s
118 -2.981480 5 C s 143 -2.644972 5 C dyy
Vector 341 Occ=0.000000D+00 E= 3.648265D+01
MO Center= -3.8D-01, 2.9D-01, -7.9D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.534589 4 C s 126 -5.126919 5 C s
68 -5.029433 3 C s 39 3.874147 2 C s
155 3.849278 6 C s 10 -3.573706 1 C s
221 3.583853 8 C s 93 3.119554 4 C s
35 3.082098 2 C s 151 2.965625 6 C s
Vector 342 Occ=0.000000D+00 E= 6.693853D+01
MO Center= 2.9D+00, 8.4D-01, -1.1D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.761283 3 C s 275 -4.089875 10 O s
250 -4.068976 9 O s 279 -3.949389 10 O s
246 -3.535023 9 O s 225 -3.459188 8 C s
271 3.243972 10 O s 130 -2.900354 5 C s
242 2.860333 9 O s 283 2.127443 10 O s
Vector 343 Occ=0.000000D+00 E= 6.763494D+01
MO Center= 2.9D+00, 5.8D-01, -1.2D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 5.886336 9 O s 279 -4.956153 10 O s
246 3.866013 9 O s 275 -3.448123 10 O s
242 -3.285755 9 O s 271 2.903053 10 O s
283 2.144823 10 O s 241 2.040853 9 O s
269 -1.986593 9 O dzz 264 -1.973021 9 O dxx
Vector 344 Occ=0.000000D+00 E= 2.211154D+02
MO Center= -2.0D+00, -2.3D+00, 1.6D-02, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 1.979249 7 Cl s 177 -1.767254 7 Cl s
175 -1.555325 7 Cl s 180 1.239696 7 Cl s
179 1.087390 7 Cl s 196 -0.871927 7 Cl s
178 0.772396 7 Cl s 200 -0.627863 7 Cl dxx
203 -0.628040 7 Cl dyy 205 -0.628282 7 Cl dzz
center of mass
--------------
x = -0.00946510 y = -0.14050856 z = -0.01883685
moments of inertia (a.u.)
------------------
1284.252698613490 -795.328872384628 36.230954317523
-795.328872384628 2117.964975504934 -46.425390179300
36.230954317523 -46.425390179300 3355.748986956495
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 -1.388096 -0.407707 -0.407707 -0.572683
1 0 1 0 1.297665 2.111473 2.111473 -2.925281
1 0 0 1 0.446734 0.616441 0.616441 -0.786147
2 2 0 0 -56.342997 -565.678765 -565.678765 1075.014533
2 1 1 0 -0.672173 -194.284615 -194.284615 387.897056
2 1 0 1 2.121302 8.938760 8.938760 -15.756217
2 0 2 0 -42.835893 -351.870786 -351.870786 660.905679
2 0 1 1 0.813409 -13.011211 -13.011211 26.835832
2 0 0 2 -49.001984 -30.849033 -30.849033 12.696082
Line search:
step= 1.00 grad=-3.9D-06 hess= 1.6D-06 energy= -880.581566 mode=accept
new step= 1.00 predicted energy= -880.581566
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 11
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.43597073 1.62049862 0.03063590
2 C 6.0000 -0.05029138 1.72489402 -0.00306529
3 C 6.0000 0.73775622 0.57282592 -0.02977128
4 C 6.0000 0.12787529 -0.68267276 -0.03711521
5 C 6.0000 -1.25303482 -0.76756034 0.00748759
6 C 6.0000 -2.04702558 0.37344628 0.04241112
7 Cl 17.0000 -2.01866833 -2.34624211 0.01578179
8 C 6.0000 2.23672711 0.60386152 -0.08154380
9 O 8.0000 2.89960602 -0.31236688 -0.48297470
10 O 8.0000 2.84316119 1.73669552 0.35756714
11 H 1.0000 -2.04499476 2.51337699 0.03976578
12 H 1.0000 0.39769976 2.70907151 -0.04703351
13 H 1.0000 0.74214098 -1.56890974 -0.07826215
14 H 1.0000 -3.12260292 0.28362742 0.07074023
15 H 1.0000 2.20371320 2.33456904 0.75951452
Atomic Mass
-----------
C 12.000000
Cl 34.968850
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 549.7290526748
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.5726832460 -2.9252808123 -0.7861468129
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
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 : 15
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 348
number of shells: 144
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
Cl 1.00 88 18.0 590
O 0.60 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 754
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 : 8.88720E-07
Largest S eigenvalue : 7.58937E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
8.89D-07 1.76D-06 4.68D-06 7.59D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 3857.6
Time prior to 1st pass: 3857.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250070
Stack Space remaining (MW): 62.26 62256996
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -880.5815658356 -1.43D+03 2.68D-06 1.37D-07 3881.9
d= 0,ls=0.0,diis 2 -880.5815657915 4.41D-08 1.43D-06 5.14D-07 3906.2
Total DFT energy = -880.581565791480
One electron energy = -2296.675653846601
Coulomb energy = 951.691120335430
Exchange-Corr. energy = -85.326084955073
Nuclear repulsion energy = 549.729052674764
Numeric. integr. density = 80.000005788424
Total iterative time = 48.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.015708D+02
MO Center= -2.0D+00, -2.3D+00, 1.6D-02, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.653933 7 Cl s 175 0.411634 7 Cl s
Vector 2 Occ=2.000000D+00 E=-1.919197D+01
MO Center= 2.8D+00, 1.7D+00, 3.6D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.552680 10 O s 271 0.463342 10 O s
279 0.034577 10 O s 72 -0.025225 3 C s
Vector 3 Occ=2.000000D+00 E=-1.912896D+01
MO Center= 2.9D+00, -3.1D-01, -4.8D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.552661 9 O s 242 0.463366 9 O s
250 0.039337 9 O s
Vector 4 Occ=2.000000D+00 E=-1.032616D+01
MO Center= 2.2D+00, 6.0D-01, -8.2D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.565295 8 C s 213 0.453031 8 C s
221 0.065738 8 C s 72 -0.043906 3 C s
217 0.031719 8 C s
Vector 5 Occ=2.000000D+00 E=-1.026626D+01
MO Center= -1.3D+00, -7.7D-01, 7.5D-03, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565247 5 C s 118 0.452800 5 C s
126 0.050536 5 C s 130 -0.043247 5 C s
122 0.036230 5 C s 72 0.031212 3 C s
Vector 6 Occ=2.000000D+00 E=-1.022811D+01
MO Center= 7.4D-01, 5.7D-01, -3.0D-02, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564658 3 C s 60 0.452179 3 C s
72 -0.057016 3 C s 68 0.052249 3 C s
64 0.035949 3 C s 14 0.026610 1 C s
225 0.025992 8 C s
Vector 7 Occ=2.000000D+00 E=-1.022064D+01
MO Center= -5.9D-02, 1.7D+00, -2.9D-03, r^2= 4.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.562727 2 C s 31 0.450746 2 C s
1 0.047735 1 C s 39 0.043818 2 C s
35 0.040317 2 C s 2 0.038327 1 C s
130 -0.032297 5 C s
Vector 8 Occ=2.000000D+00 E=-1.021828D+01
MO Center= -2.0D+00, 4.5D-01, 4.2D-02, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.547370 6 C s 147 0.438545 6 C s
1 0.139580 1 C s 2 0.111916 1 C s
155 0.052948 6 C s 72 -0.036154 3 C s
151 0.035308 6 C s
Vector 9 Occ=2.000000D+00 E=-1.021704D+01
MO Center= -1.5D+00, 1.5D+00, 3.1D-02, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.545555 1 C s 2 0.437081 1 C s
146 -0.140561 6 C s 147 -0.112541 6 C s
10 0.051805 1 C s 30 -0.045263 2 C s
14 -0.037096 1 C s 72 0.036562 3 C s
31 -0.036193 2 C s 6 0.034829 1 C s
Vector 10 Occ=2.000000D+00 E=-1.021532D+01
MO Center= 1.3D-01, -6.8D-01, -3.7D-02, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564997 4 C s 89 0.452580 4 C s
97 0.043619 4 C s 93 0.039049 4 C s
14 -0.033215 1 C s
Vector 11 Occ=2.000000D+00 E=-9.485129D+00
MO Center= -2.0D+00, -2.3D+00, 1.6D-02, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.612123 7 Cl s 177 0.500742 7 Cl s
176 -0.327278 7 Cl s 175 -0.121773 7 Cl s
Vector 12 Occ=2.000000D+00 E=-7.249604D+00
MO Center= -2.0D+00, -2.3D+00, 1.6D-02, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 1.109301 7 Cl py 181 0.539379 7 Cl px
185 0.299989 7 Cl py 184 0.145864 7 Cl px
188 0.047512 7 Cl py
Vector 13 Occ=2.000000D+00 E=-7.239956D+00
MO Center= -2.0D+00, -2.3D+00, 1.6D-02, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.233199 7 Cl pz 186 0.333357 7 Cl pz
189 0.052121 7 Cl pz 181 0.040950 7 Cl px
Vector 14 Occ=2.000000D+00 E=-7.239534D+00
MO Center= -2.0D+00, -2.3D+00, 1.6D-02, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 1.109005 7 Cl px 182 -0.539453 7 Cl py
184 0.299790 7 Cl px 185 -0.145827 7 Cl py
187 0.046782 7 Cl px 183 -0.042776 7 Cl pz
Vector 15 Occ=2.000000D+00 E=-1.122365D+00
MO Center= 2.6D+00, 1.1D+00, 1.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 0.416216 10 O s 279 0.259166 10 O s
246 0.250928 9 O s 217 0.219315 8 C s
250 0.139748 9 O s 271 -0.139778 10 O s
213 -0.096342 8 C s 221 0.092392 8 C s
270 -0.090681 10 O s 242 -0.085222 9 O s
Vector 16 Occ=2.000000D+00 E=-1.041856D+00
MO Center= 2.7D+00, 5.3D-01, -1.2D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 0.411761 9 O s 275 -0.317492 10 O s
250 0.285803 9 O s 279 -0.199453 10 O s
242 -0.141376 9 O s 219 -0.119524 8 C py
271 0.106298 10 O s 217 0.103470 8 C s
215 -0.100429 8 C py 241 -0.091807 9 O s
Vector 17 Occ=2.000000D+00 E=-9.202402D-01
MO Center= -1.1D+00, -4.4D-01, 5.2D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.321354 7 Cl s 122 0.267709 5 C s
93 0.195893 4 C s 151 0.191092 6 C s
178 -0.182453 7 Cl s 35 0.147355 2 C s
64 0.141313 3 C s 6 0.137599 1 C s
180 0.122551 7 Cl s 126 0.103344 5 C s
Vector 18 Occ=2.000000D+00 E=-8.670890D-01
MO Center= -1.0D+00, -5.5D-01, 5.3D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.479090 7 Cl s 178 -0.270169 7 Cl s
35 -0.206124 2 C s 64 -0.203688 3 C s
180 0.197978 7 Cl s 6 -0.166796 1 C s
177 -0.149705 7 Cl s 196 0.139235 7 Cl s
122 0.083551 5 C s 43 -0.081337 2 C s
Vector 19 Occ=2.000000D+00 E=-7.993855D-01
MO Center= -5.6D-01, 5.3D-01, 1.5D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.264030 6 C s 64 -0.257211 3 C s
6 0.253502 1 C s 93 -0.210925 4 C s
155 0.102745 6 C s 147 -0.098842 6 C s
60 0.095750 3 C s 2 -0.092667 1 C s
68 -0.089606 3 C s 217 -0.089683 8 C s
Vector 20 Occ=2.000000D+00 E=-7.682417D-01
MO Center= -7.6D-01, 6.0D-03, 1.1D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.342122 7 Cl s 35 0.271845 2 C s
122 -0.230643 5 C s 93 -0.210290 4 C s
178 -0.190376 7 Cl s 180 0.155538 7 Cl s
151 -0.123493 6 C s 6 0.115060 1 C s
196 0.109912 7 Cl s 177 -0.105433 7 Cl s
Vector 21 Occ=2.000000D+00 E=-6.794776D-01
MO Center= 3.1D-01, 5.9D-01, 3.7D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.249791 8 C s 151 0.226573 6 C s
93 -0.169977 4 C s 64 0.154672 3 C s
246 -0.126936 9 O s 35 -0.120242 2 C s
250 -0.120598 9 O s 123 -0.109343 5 C px
65 0.105924 3 C px 277 -0.101905 10 O py
Vector 22 Occ=2.000000D+00 E=-6.409988D-01
MO Center= -6.0D-01, 6.2D-01, 1.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.244407 1 C s 122 -0.198193 5 C s
35 -0.184474 2 C s 93 0.170925 4 C s
153 0.140966 6 C py 179 0.130595 7 Cl s
66 -0.122261 3 C py 300 0.106063 11 H s
149 0.100045 6 C py 10 0.097022 1 C s
Vector 23 Occ=2.000000D+00 E=-6.326061D-01
MO Center= 1.8D+00, 1.2D+00, 2.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.252166 10 O py 273 0.172187 10 O py
72 -0.163476 3 C s 281 0.163266 10 O py
340 0.151517 15 H s 217 -0.142521 8 C s
278 0.130159 10 O pz 122 -0.127383 5 C s
339 0.127064 15 H s 218 -0.115599 8 C px
Vector 24 Occ=2.000000D+00 E=-5.756677D-01
MO Center= 1.5D-02, 5.3D-01, 5.2D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.160389 3 C px 179 -0.152047 7 Cl s
37 0.146555 2 C py 122 0.136840 5 C s
217 0.132574 8 C s 95 -0.123530 4 C py
310 0.122025 12 H s 64 -0.113936 3 C s
61 0.110677 3 C px 180 -0.110311 7 Cl s
Vector 25 Occ=2.000000D+00 E=-5.270657D-01
MO Center= -5.0D-01, 4.7D-01, 1.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.178126 6 C px 330 -0.150304 14 H s
217 0.136058 8 C s 148 0.126919 6 C px
6 0.125085 1 C s 122 0.124965 5 C s
329 -0.123537 14 H s 93 -0.114646 4 C s
151 -0.109483 6 C s 35 -0.101212 2 C s
Vector 26 Occ=2.000000D+00 E=-5.113910D-01
MO Center= -3.3D-01, 4.5D-01, -7.6D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.170884 6 C py 66 0.167610 3 C py
123 0.162013 5 C px 36 0.150223 2 C px
7 -0.144436 1 C px 94 -0.142527 4 C px
62 0.118202 3 C py 149 0.118496 6 C py
119 0.114466 5 C px 32 0.105918 2 C px
Vector 27 Occ=2.000000D+00 E=-4.789072D-01
MO Center= -8.5D-01, 2.5D-01, 9.9D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.203091 7 Cl py 8 0.151019 1 C py
64 0.151641 3 C s 182 -0.142085 7 Cl py
151 -0.122097 6 C s 180 -0.116705 7 Cl s
300 0.116009 11 H s 124 -0.114157 5 C py
299 0.110971 11 H s 4 0.106107 1 C py
Vector 28 Occ=2.000000D+00 E=-4.723012D-01
MO Center= 2.2D+00, 5.8D-01, -6.8D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.226037 1 C s 220 -0.221471 8 C pz
278 -0.157742 10 O pz 248 0.154298 9 O py
216 -0.149916 8 C pz 250 -0.130907 9 O s
282 -0.131481 10 O pz 277 0.125652 10 O py
72 -0.121966 3 C s 246 -0.118162 9 O s
Vector 29 Occ=2.000000D+00 E=-4.621129D-01
MO Center= -6.4D-01, 7.0D-02, -1.7D-03, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.180843 7 Cl py 95 -0.145117 4 C py
320 0.141360 13 H s 124 -0.134460 5 C py
37 -0.127023 2 C py 182 -0.123521 7 Cl py
300 -0.122020 11 H s 8 -0.119894 1 C py
7 0.112522 1 C px 180 -0.112852 7 Cl s
Vector 30 Occ=2.000000D+00 E=-4.613858D-01
MO Center= 2.2D+00, 8.9D-02, -2.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 0.237704 9 O s 246 0.194909 9 O s
219 0.188032 8 C py 248 -0.174942 9 O py
14 0.173831 1 C s 249 -0.172069 9 O pz
247 0.137483 9 O px 278 -0.134047 10 O pz
215 0.130959 8 C py 244 -0.127268 9 O py
Vector 31 Occ=2.000000D+00 E=-4.219332D-01
MO Center= -3.0D-01, 1.7D-01, 4.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.176403 7 Cl pz 125 0.170232 5 C pz
130 -0.136811 5 C s 154 0.130082 6 C pz
14 0.120633 1 C s 225 -0.119784 8 C s
96 0.116938 4 C pz 276 -0.115437 10 O px
183 -0.110356 7 Cl pz 121 0.108354 5 C pz
Vector 32 Occ=2.000000D+00 E=-4.209289D-01
MO Center= 6.6D-02, 8.0D-01, 1.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 -0.220324 10 O px 72 0.214932 3 C s
130 -0.184197 5 C s 280 -0.171203 10 O px
152 -0.152437 6 C px 272 -0.152781 10 O px
279 -0.148312 10 O s 36 -0.120541 2 C px
7 0.114156 1 C px 330 0.110994 14 H s
Vector 33 Occ=2.000000D+00 E=-3.972390D-01
MO Center= 7.3D-01, 4.6D-01, 4.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 0.200853 10 O px 130 0.171700 5 C s
72 -0.161229 3 C s 218 -0.160043 8 C px
280 0.158748 10 O px 279 0.150215 10 O s
225 0.148476 8 C s 248 -0.148203 9 O py
272 0.140281 10 O px 94 -0.137644 4 C px
Vector 34 Occ=2.000000D+00 E=-3.931183D-01
MO Center= -5.8D-01, 2.6D-01, -7.5D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.178013 3 C py 95 -0.166682 4 C py
191 -0.150392 7 Cl py 37 -0.147107 2 C py
153 -0.144950 6 C py 8 0.138035 1 C py
190 -0.130956 7 Cl px 62 0.125322 3 C py
124 0.124714 5 C py 300 0.119834 11 H s
Vector 35 Occ=2.000000D+00 E=-3.599857D-01
MO Center= -9.8D-01, -6.2D-01, 2.9D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.405141 7 Cl pz 183 -0.250909 7 Cl pz
195 0.245989 7 Cl pz 189 0.188080 7 Cl pz
72 0.172348 3 C s 38 -0.158867 2 C pz
67 -0.128139 3 C pz 9 -0.121279 1 C pz
42 -0.119088 2 C pz 34 -0.104209 2 C pz
Vector 36 Occ=2.000000D+00 E=-3.415688D-01
MO Center= 2.5D+00, 7.6D-01, -2.9D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.792420 3 C s 14 -0.489490 1 C s
130 -0.298149 5 C s 44 -0.295987 2 C px
278 0.278919 10 O pz 249 -0.261492 9 O pz
282 0.254865 10 O pz 253 -0.219513 9 O pz
274 0.190715 10 O pz 102 -0.180378 4 C px
Vector 37 Occ=2.000000D+00 E=-3.329013D-01
MO Center= -1.9D+00, -2.1D+00, 1.1D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.486498 7 Cl px 193 0.327769 7 Cl px
181 -0.304546 7 Cl px 191 -0.241603 7 Cl py
187 0.232054 7 Cl px 14 -0.225508 1 C s
194 -0.162596 7 Cl py 182 0.151480 7 Cl py
97 -0.123762 4 C s 155 0.116951 6 C s
Vector 38 Occ=2.000000D+00 E=-3.034034D-01
MO Center= 1.5D+00, 1.9D-01, -2.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.266084 9 O px 251 0.241212 9 O px
243 0.184138 9 O px 248 0.175585 9 O py
252 0.152905 9 O py 72 0.149620 3 C s
130 -0.149024 5 C s 244 0.122306 9 O py
9 -0.118826 1 C pz 154 -0.118794 6 C pz
Vector 39 Occ=2.000000D+00 E=-2.907604D-01
MO Center= 6.6D-01, 2.6D-01, -1.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.215073 9 O px 251 0.195945 9 O px
67 -0.173669 3 C pz 154 0.163060 6 C pz
96 -0.157240 4 C pz 9 0.151976 1 C pz
243 0.148897 9 O px 71 -0.134994 3 C pz
249 0.135601 9 O pz 158 0.134106 6 C pz
Vector 40 Occ=2.000000D+00 E=-2.776335D-01
MO Center= -1.0D+00, -3.7D-01, 9.3D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.324205 7 Cl pz 195 0.235195 7 Cl pz
125 -0.200769 5 C pz 38 0.198201 2 C pz
183 -0.197586 7 Cl pz 42 0.176087 2 C pz
129 -0.167209 5 C pz 189 0.151930 7 Cl pz
96 -0.145186 4 C pz 34 0.131077 2 C pz
Vector 41 Occ=0.000000D+00 E=-7.829485D-02
MO Center= 2.4D-01, 4.5D-01, -3.6D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.387872 3 C pz 162 0.288688 6 C pz
158 0.278763 6 C pz 71 0.251830 3 C pz
46 -0.228029 2 C pz 224 0.209572 8 C pz
154 0.202633 6 C pz 67 0.193912 3 C pz
104 -0.188940 4 C pz 42 -0.182156 2 C pz
Vector 42 Occ=0.000000D+00 E=-5.177275D-02
MO Center= -6.1D-01, 4.8D-01, 4.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -0.437861 2 C pz 17 0.424740 1 C pz
133 -0.384198 5 C pz 104 0.335062 4 C pz
13 0.317048 1 C pz 129 -0.315770 5 C pz
42 -0.296856 2 C pz 100 0.298090 4 C pz
341 -0.240353 15 H s 283 0.228444 10 O s
Vector 43 Occ=0.000000D+00 E=-2.694003D-02
MO Center= 9.1D-02, 2.7D+00, 4.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 -1.546314 11 H s 225 1.479181 8 C s
312 -1.358652 12 H s 43 1.213967 2 C s
132 1.196248 5 C py 73 -1.093123 3 C px
15 -1.080927 1 C px 72 -0.925824 3 C s
130 0.880745 5 C s 196 0.803586 7 Cl s
Vector 44 Occ=0.000000D+00 E=-6.423418D-03
MO Center= -1.5D+00, 1.2D+00, 3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.535804 5 C s 332 -2.073942 14 H s
196 -1.823847 7 Cl s 302 -1.787729 11 H s
160 -1.441207 6 C px 72 -1.421323 3 C s
45 -1.384133 2 C py 312 1.380941 12 H s
16 1.082637 1 C py 342 0.878344 15 H s
Vector 45 Occ=0.000000D+00 E= 5.351826D-05
MO Center= -2.3D+00, -1.6D+00, 3.4D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 5.852150 7 Cl s 132 4.804277 5 C py
72 -2.650360 3 C s 160 -2.190139 6 C px
131 2.150904 5 C px 225 2.079202 8 C s
332 -2.076497 14 H s 198 1.668688 7 Cl py
16 1.431301 1 C py 73 -1.250109 3 C px
Vector 46 Occ=0.000000D+00 E= 9.052623D-03
MO Center= -5.7D-01, 4.6D-01, 2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.549782 5 C s 14 -3.708938 1 C s
72 -3.223659 3 C s 322 -2.930191 13 H s
132 2.340609 5 C py 225 2.345324 8 C s
302 2.330228 11 H s 102 2.036508 4 C px
312 1.889314 12 H s 103 -1.812462 4 C py
Vector 47 Occ=0.000000D+00 E= 1.880469D-02
MO Center= 4.8D-01, 2.8D-01, -1.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.583143 1 C s 130 -2.345771 5 C s
322 1.197798 13 H s 103 1.101750 4 C py
74 -0.889846 3 C py 162 -0.856477 6 C pz
161 -0.816471 6 C py 132 -0.757947 5 C py
302 -0.630932 11 H s 17 0.625232 1 C pz
Vector 48 Occ=0.000000D+00 E= 2.405885D-02
MO Center= -4.5D-01, 7.4D-01, -3.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.527209 3 C s 14 -7.625186 1 C s
103 -3.970296 4 C py 332 3.863376 14 H s
322 -3.547110 13 H s 132 3.463685 5 C py
160 3.324785 6 C px 312 -2.993260 12 H s
15 -2.716375 1 C px 45 2.646579 2 C py
Vector 49 Occ=0.000000D+00 E= 3.213328D-02
MO Center= -9.8D-01, 1.4D+00, 3.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 5.064217 11 H s 312 -4.414228 12 H s
16 -3.484902 1 C py 332 -3.477672 14 H s
15 2.849614 1 C px 45 2.584536 2 C py
103 2.426945 4 C py 160 -2.422217 6 C px
322 2.322818 13 H s 132 -2.072171 5 C py
Vector 50 Occ=0.000000D+00 E= 4.179501D-02
MO Center= -3.2D-01, -1.9D-01, -5.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.064299 3 C s 130 -6.030214 5 C s
102 -2.608339 4 C px 132 2.595826 5 C py
15 -2.575851 1 C px 14 -2.285056 1 C s
196 2.235573 7 Cl s 161 -2.126106 6 C py
322 1.710657 13 H s 73 -1.498440 3 C px
Vector 51 Occ=0.000000D+00 E= 4.597439D-02
MO Center= 1.2D-01, 4.8D-01, 4.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.875320 7 Cl s 312 -4.002493 12 H s
132 3.630677 5 C py 130 -3.411806 5 C s
45 2.676559 2 C py 131 2.416394 5 C px
322 1.948883 13 H s 159 -1.751295 6 C s
302 1.722893 11 H s 44 1.566533 2 C px
Vector 52 Occ=0.000000D+00 E= 6.156303D-02
MO Center= -4.5D-01, -7.1D-02, -3.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.721271 3 C s 312 -3.533788 12 H s
196 -2.923881 7 Cl s 130 -2.837416 5 C s
16 -2.815434 1 C py 45 2.750557 2 C py
302 2.687066 11 H s 132 -2.565042 5 C py
342 2.163551 15 H s 14 -2.102268 1 C s
Vector 53 Occ=0.000000D+00 E= 7.190726D-02
MO Center= 5.4D-01, 8.9D-01, 2.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.992588 3 C s 225 -7.348596 8 C s
132 -5.706117 5 C py 196 -5.538947 7 Cl s
159 4.740360 6 C s 131 -3.704708 5 C px
130 -3.046935 5 C s 302 2.708017 11 H s
226 2.611764 8 C px 74 -2.093124 3 C py
Vector 54 Occ=0.000000D+00 E= 7.356408D-02
MO Center= 2.4D-01, 2.3D-01, 3.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.493010 3 C s 225 -7.388532 8 C s
159 6.489729 6 C s 196 -5.366579 7 Cl s
14 -4.814705 1 C s 132 -3.887047 5 C py
131 -3.489342 5 C px 43 -3.116710 2 C s
226 3.044741 8 C px 15 2.901573 1 C px
Vector 55 Occ=0.000000D+00 E= 7.856717D-02
MO Center= -2.8D-01, -1.9D-01, 4.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.109491 3 C s 225 -10.099756 8 C s
159 9.670614 6 C s 43 -7.681855 2 C s
130 -6.263487 5 C s 73 6.164764 3 C px
16 5.152491 1 C py 102 -4.408641 4 C px
132 4.103435 5 C py 15 3.807503 1 C px
Vector 56 Occ=0.000000D+00 E= 8.382467D-02
MO Center= 1.6D-01, 1.4D+00, 3.2D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 12.558266 8 C s 72 -10.209835 3 C s
43 9.773341 2 C s 14 9.642612 1 C s
159 -8.287540 6 C s 161 -7.325338 6 C py
15 -4.803584 1 C px 312 -4.468877 12 H s
16 -4.070763 1 C py 73 -3.968246 3 C px
Vector 57 Occ=0.000000D+00 E= 9.371261D-02
MO Center= 4.2D-01, 1.8D-01, -1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -15.042034 5 C s 72 13.703778 3 C s
225 -13.369435 8 C s 159 8.922217 6 C s
14 6.577101 1 C s 73 5.571168 3 C px
312 -5.312346 12 H s 44 4.800416 2 C px
102 -4.655351 4 C px 45 4.371731 2 C py
Vector 58 Occ=0.000000D+00 E= 9.756342D-02
MO Center= 1.2D-02, 8.1D-01, -9.9D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 10.103135 8 C s 72 -8.355134 3 C s
159 -7.757500 6 C s 226 -5.031851 8 C px
16 -4.685801 1 C py 302 4.677083 11 H s
44 -4.347756 2 C px 131 3.918261 5 C px
161 -3.202109 6 C py 101 -3.051595 4 C s
Vector 59 Occ=0.000000D+00 E= 1.014976D-01
MO Center= -1.7D+00, 1.9D+00, 1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 -8.100402 11 H s 16 7.419046 1 C py
130 6.023958 5 C s 132 6.037207 5 C py
14 -5.783684 1 C s 225 5.636847 8 C s
74 5.079979 3 C py 73 -4.955666 3 C px
15 -4.671367 1 C px 44 -4.049259 2 C px
Vector 60 Occ=0.000000D+00 E= 1.102605D-01
MO Center= -4.6D-01, 1.4D+00, -1.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.324335 3 C s 130 -19.603386 5 C s
225 -8.752170 8 C s 312 -8.472292 12 H s
196 7.877828 7 Cl s 45 7.383695 2 C py
160 6.725211 6 C px 132 5.804536 5 C py
332 5.335925 14 H s 159 5.162213 6 C s
Vector 61 Occ=0.000000D+00 E= 1.117608D-01
MO Center= -8.1D-01, -1.4D-01, -5.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.245266 3 C s 130 -12.447618 5 C s
225 -8.881048 8 C s 159 5.453206 6 C s
160 4.683630 6 C px 332 4.417304 14 H s
226 3.246975 8 C px 103 -2.961757 4 C py
73 2.803757 3 C px 43 -2.566490 2 C s
Vector 62 Occ=0.000000D+00 E= 1.183761D-01
MO Center= -6.8D-01, 2.3D-02, 1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.161113 1 C s 225 -4.102346 8 C s
196 -3.745210 7 Cl s 132 -3.519055 5 C py
159 3.134599 6 C s 162 2.906471 6 C pz
73 2.743657 3 C px 15 2.423355 1 C px
44 2.258657 2 C px 17 -2.229244 1 C pz
Vector 63 Occ=0.000000D+00 E= 1.212572D-01
MO Center= -2.4D+00, -1.8D-02, -3.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 33.440554 1 C s 72 -20.804441 3 C s
130 -15.370114 5 C s 131 11.383591 5 C px
160 -10.801422 6 C px 161 -9.792013 6 C py
332 -9.533193 14 H s 44 8.786756 2 C px
15 7.673521 1 C px 196 7.488298 7 Cl s
Vector 64 Occ=0.000000D+00 E= 1.224479D-01
MO Center= -2.2D-01, -5.2D-01, -2.7D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -8.275368 3 C s 196 -7.698866 7 Cl s
14 7.597396 1 C s 132 -7.147396 5 C py
225 -6.908501 8 C s 44 5.706684 2 C px
130 5.731109 5 C s 159 5.047942 6 C s
103 4.522046 4 C py 73 3.987968 3 C px
Vector 65 Occ=0.000000D+00 E= 1.250754D-01
MO Center= -7.3D-01, -3.8D-01, -5.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.354688 5 C s 225 5.029651 8 C s
14 -4.630358 1 C s 72 -3.996293 3 C s
160 -3.995412 6 C px 159 -2.423364 6 C s
332 -2.333028 14 H s 75 -2.233812 3 C pz
44 -2.164806 2 C px 228 1.863045 8 C pz
Vector 66 Occ=0.000000D+00 E= 1.279685D-01
MO Center= -4.7D-01, -3.9D-01, 3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 5.385756 4 C py 14 -4.621466 1 C s
130 4.087070 5 C s 322 3.642371 13 H s
225 -3.264329 8 C s 75 3.035036 3 C pz
161 2.920983 6 C py 196 -2.903340 7 Cl s
132 -2.743924 5 C py 43 -2.703584 2 C s
Vector 67 Occ=0.000000D+00 E= 1.325329D-01
MO Center= 4.1D-01, -1.2D+00, -8.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.632886 1 C s 103 11.764027 4 C py
72 -11.486841 3 C s 322 11.036318 13 H s
130 -10.690929 5 C s 132 -7.980496 5 C py
225 -6.494537 8 C s 44 6.018962 2 C px
74 -6.009592 3 C py 73 5.970375 3 C px
Vector 68 Occ=0.000000D+00 E= 1.468201D-01
MO Center= 5.8D-01, 6.1D-01, -2.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.863669 5 C s 312 9.065485 12 H s
16 8.205144 1 C py 45 -7.699466 2 C py
43 -7.277554 2 C s 161 6.899018 6 C py
302 -5.879088 11 H s 14 -5.105745 1 C s
72 -4.863693 3 C s 227 4.868894 8 C py
Vector 69 Occ=0.000000D+00 E= 1.561825D-01
MO Center= -1.3D-01, 4.7D-01, 6.6D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.258007 5 C s 72 -21.226783 3 C s
15 10.400661 1 C px 103 7.891655 4 C py
161 7.396020 6 C py 196 -6.914866 7 Cl s
302 5.596621 11 H s 160 -5.493597 6 C px
73 4.856387 3 C px 102 4.805008 4 C px
Vector 70 Occ=0.000000D+00 E= 1.594428D-01
MO Center= -3.6D-01, 1.5D-01, 1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.901053 3 C s 225 -15.366161 8 C s
159 11.842779 6 C s 14 -9.458187 1 C s
161 8.969005 6 C py 15 8.407888 1 C px
43 -5.633955 2 C s 302 5.345191 11 H s
226 5.176747 8 C px 132 -4.456100 5 C py
Vector 71 Occ=0.000000D+00 E= 1.630049D-01
MO Center= -1.2D-01, 1.1D+00, 2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.614427 5 C s 16 14.312725 1 C py
14 -12.585980 1 C s 43 -10.071862 2 C s
45 -9.141221 2 C py 161 9.125773 6 C py
159 8.358168 6 C s 102 8.011556 4 C px
225 -7.028694 8 C s 302 -6.249524 11 H s
Vector 72 Occ=0.000000D+00 E= 1.715106D-01
MO Center= -7.0D-01, 1.5D-01, -1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -27.380570 5 C s 14 25.975404 1 C s
225 -17.125560 8 C s 159 11.524310 6 C s
161 -11.486696 6 C py 44 10.426687 2 C px
73 8.025376 3 C px 131 7.833412 5 C px
196 7.114957 7 Cl s 43 -6.156245 2 C s
Vector 73 Occ=0.000000D+00 E= 1.772780D-01
MO Center= -1.9D-01, 7.4D-01, -4.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 33.737184 5 C s 72 -18.298441 3 C s
161 11.475726 6 C py 14 -10.433040 1 C s
102 10.194981 4 C px 15 9.900942 1 C px
16 7.653297 1 C py 75 6.936543 3 C pz
46 -5.992160 2 C pz 159 5.965568 6 C s
Vector 74 Occ=0.000000D+00 E= 1.814034D-01
MO Center= -3.9D-01, -4.7D-02, 1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.307288 5 C s 72 -19.142795 3 C s
133 7.601833 5 C pz 161 7.482233 6 C py
102 6.957132 4 C px 14 -6.028523 1 C s
16 5.220260 1 C py 15 4.856522 1 C px
162 -4.736779 6 C pz 74 4.617123 3 C py
Vector 75 Occ=0.000000D+00 E= 1.930111D-01
MO Center= -2.9D-01, 1.2D+00, 2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 54.168890 3 C s 14 -38.487303 1 C s
130 -18.499707 5 C s 44 -15.597375 2 C px
102 -14.066670 4 C px 132 13.793749 5 C py
103 -12.142411 4 C py 45 9.787369 2 C py
196 9.531659 7 Cl s 15 -6.720971 1 C px
Vector 76 Occ=0.000000D+00 E= 1.980882D-01
MO Center= -4.2D-02, 4.6D-01, 1.2D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 60.108925 3 C s 14 -34.592694 1 C s
131 -19.362621 5 C px 196 -17.091515 7 Cl s
225 -16.931278 8 C s 130 -12.493898 5 C s
44 -11.352905 2 C px 159 9.621637 6 C s
160 8.960542 6 C px 132 -8.753097 5 C py
Vector 77 Occ=0.000000D+00 E= 2.005440D-01
MO Center= -3.8D-01, 2.9D-01, 4.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 45.681568 1 C s 130 -27.907925 5 C s
132 -24.387049 5 C py 196 -17.275794 7 Cl s
225 -15.670624 8 C s 73 15.161490 3 C px
74 -11.794801 3 C py 161 -10.992930 6 C py
159 9.623941 6 C s 16 -9.296495 1 C py
Vector 78 Occ=0.000000D+00 E= 2.077221D-01
MO Center= 1.2D+00, 7.5D-01, 7.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.519830 1 C s 43 14.907754 2 C s
225 12.580465 8 C s 159 -12.454868 6 C s
161 -12.056071 6 C py 130 -10.636699 5 C s
15 -9.686641 1 C px 16 -8.932732 1 C py
72 -8.736349 3 C s 73 -6.452214 3 C px
Vector 79 Occ=0.000000D+00 E= 2.152402D-01
MO Center= -7.2D-01, 6.8D-01, -5.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 34.056241 3 C s 130 -32.014151 5 C s
15 -24.727390 1 C px 159 -24.721308 6 C s
43 24.590472 2 C s 73 -21.775236 3 C px
225 16.187658 8 C s 161 -14.037667 6 C py
45 13.578754 2 C py 16 -12.873694 1 C py
Vector 80 Occ=0.000000D+00 E= 2.361415D-01
MO Center= 6.0D-01, 1.2D+00, -1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 53.416594 8 C s 72 -47.838315 3 C s
159 -45.499848 6 C s 43 24.330864 2 C s
73 -20.779863 3 C px 16 -16.325597 1 C py
44 -15.861285 2 C px 15 -13.681791 1 C px
130 12.911396 5 C s 226 -12.783990 8 C px
Vector 81 Occ=0.000000D+00 E= 2.436570D-01
MO Center= -7.8D-01, 2.7D-01, 6.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.465844 1 C s 72 -22.602166 3 C s
43 22.243013 2 C s 161 -21.021522 6 C py
196 -20.055455 7 Cl s 225 16.721987 8 C s
159 -14.171488 6 C s 132 -12.815412 5 C py
16 -10.805697 1 C py 15 -10.361015 1 C px
Vector 82 Occ=0.000000D+00 E= 2.469322D-01
MO Center= 4.9D-02, 2.7D-01, -9.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 44.196968 8 C s 130 40.075661 5 C s
159 -34.574992 6 C s 72 -32.958223 3 C s
73 -23.162217 3 C px 43 21.135049 2 C s
14 -18.852709 1 C s 196 -16.859391 7 Cl s
44 -15.950071 2 C px 15 -15.185548 1 C px
Vector 83 Occ=0.000000D+00 E= 2.538945D-01
MO Center= -2.3D-01, 3.2D-01, 2.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 22.684081 8 C s 159 -19.861383 6 C s
130 -16.058673 5 C s 161 -15.866261 6 C py
14 15.060026 1 C s 72 -14.319985 3 C s
43 12.897190 2 C s 15 -12.744824 1 C px
131 10.201380 5 C px 132 7.133709 5 C py
Vector 84 Occ=0.000000D+00 E= 2.611309D-01
MO Center= -1.6D-01, 9.6D-02, -1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 39.281649 5 C s 72 -25.264040 3 C s
15 13.569053 1 C px 161 11.783249 6 C py
102 10.415811 4 C px 14 -10.332961 1 C s
160 -9.121080 6 C px 159 8.517045 6 C s
43 -7.414057 2 C s 16 7.343933 1 C py
Vector 85 Occ=0.000000D+00 E= 2.638921D-01
MO Center= -9.1D-02, 7.4D-01, -3.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 47.320002 3 C s 14 -31.074867 1 C s
130 -17.175680 5 C s 103 -15.179694 4 C py
45 14.904302 2 C py 44 -14.196632 2 C px
15 -13.357399 1 C px 131 -12.048755 5 C px
16 -11.324316 1 C py 43 11.092977 2 C s
Vector 86 Occ=0.000000D+00 E= 2.721144D-01
MO Center= 1.8D+00, 8.7D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -24.209479 8 C s 14 23.377706 1 C s
159 22.640265 6 C s 44 18.025502 2 C px
73 17.898681 3 C px 43 -16.715749 2 C s
72 -16.254345 3 C s 15 15.513480 1 C px
196 10.652727 7 Cl s 131 7.130593 5 C px
Vector 87 Occ=0.000000D+00 E= 2.850517D-01
MO Center= 2.2D+00, 4.9D-02, -7.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.043925 6 C s 15 11.636853 1 C px
225 -11.285098 8 C s 44 9.023401 2 C px
43 -7.534012 2 C s 73 6.604280 3 C px
161 6.571534 6 C py 196 6.560526 7 Cl s
72 -6.481042 3 C s 130 6.171171 5 C s
Vector 88 Occ=0.000000D+00 E= 2.931084D-01
MO Center= 4.0D-01, 7.2D-01, 7.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -50.598287 3 C s 14 47.244078 1 C s
44 16.368634 2 C px 131 14.309737 5 C px
103 12.908821 4 C py 161 -10.302964 6 C py
160 -9.879477 6 C px 74 -9.221748 3 C py
102 9.166900 4 C px 15 8.258894 1 C px
Vector 89 Occ=0.000000D+00 E= 2.966602D-01
MO Center= 1.7D+00, 1.0D+00, 6.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.591700 1 C py 72 -13.105427 3 C s
45 -11.191701 2 C py 225 -10.710314 8 C s
130 10.323285 5 C s 14 9.924625 1 C s
44 8.775172 2 C px 159 7.955282 6 C s
302 -7.077357 11 H s 43 -6.988155 2 C s
Vector 90 Occ=0.000000D+00 E= 3.055143D-01
MO Center= 2.5D+00, 8.3D-01, -2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.438380 3 C s 130 -15.523931 5 C s
14 -13.534686 1 C s 45 9.978030 2 C py
44 -7.925292 2 C px 131 -7.500948 5 C px
160 7.149249 6 C px 74 -6.870859 3 C py
227 6.461703 8 C py 15 -5.961675 1 C px
Vector 91 Occ=0.000000D+00 E= 3.104906D-01
MO Center= 1.6D+00, 1.3D-01, -2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 22.107449 5 C s 72 -17.706499 3 C s
73 -9.095949 3 C px 16 8.421716 1 C py
102 7.296035 4 C px 45 -6.025232 2 C py
196 -4.939561 7 Cl s 302 -4.717797 11 H s
103 4.437108 4 C py 44 4.271073 2 C px
Vector 92 Occ=0.000000D+00 E= 3.149723D-01
MO Center= 6.5D-03, 2.9D-01, 2.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 22.179379 8 C s 44 -17.279251 2 C px
159 -16.864295 6 C s 43 13.616000 2 C s
14 -13.201175 1 C s 73 -12.083713 3 C px
103 -12.043278 4 C py 196 -11.367345 7 Cl s
160 -7.825639 6 C px 72 7.496532 3 C s
Vector 93 Occ=0.000000D+00 E= 3.236230D-01
MO Center= 8.3D-02, 1.6D-01, -2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 23.342116 5 C s 225 -16.600017 8 C s
72 -15.068732 3 C s 43 -14.190000 2 C s
159 13.915600 6 C s 102 13.258492 4 C px
44 13.025296 2 C px 16 12.426246 1 C py
160 10.805328 6 C px 161 10.396909 6 C py
Vector 94 Occ=0.000000D+00 E= 3.361741D-01
MO Center= 1.4D+00, 1.2D+00, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.428437 3 C s 130 -17.212134 5 C s
159 11.894593 6 C s 73 11.830739 3 C px
225 -11.483560 8 C s 283 -11.022608 10 O s
102 -9.071757 4 C px 16 9.008973 1 C py
132 8.778937 5 C py 160 8.634600 6 C px
Vector 95 Occ=0.000000D+00 E= 3.452667D-01
MO Center= 6.5D-01, -1.0D-01, -1.6D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 28.750919 1 C s 130 -24.939139 5 C s
225 -19.379702 8 C s 73 15.506688 3 C px
159 14.668352 6 C s 102 -13.146159 4 C px
15 11.888980 1 C px 44 11.143324 2 C px
131 10.945736 5 C px 74 -10.082901 3 C py
Vector 96 Occ=0.000000D+00 E= 3.633952D-01
MO Center= 9.9D-01, 2.1D-02, -1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.109071 6 C s 43 -7.294032 2 C s
15 6.704047 1 C px 225 -6.493606 8 C s
73 6.446910 3 C px 161 5.871886 6 C py
283 -5.785152 10 O s 102 -5.595062 4 C px
254 5.618530 9 O s 39 -5.355944 2 C s
Vector 97 Occ=0.000000D+00 E= 3.835010D-01
MO Center= 2.9D-01, -2.5D-01, -4.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.037559 3 C s 130 -18.538470 5 C s
15 -11.580989 1 C px 14 -9.647480 1 C s
102 -8.169769 4 C px 44 -7.945706 2 C px
103 -7.354245 4 C py 43 6.828396 2 C s
73 -5.448962 3 C px 159 -5.457514 6 C s
Vector 98 Occ=0.000000D+00 E= 4.000140D-01
MO Center= -2.8D-01, 7.2D-01, 1.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.549266 1 C s 73 11.562390 3 C px
159 7.335617 6 C s 225 -6.871623 8 C s
132 -6.567295 5 C py 283 -6.536984 10 O s
72 -6.404283 3 C s 39 5.787232 2 C s
15 5.737706 1 C px 44 4.498055 2 C px
Vector 99 Occ=0.000000D+00 E= 4.077218D-01
MO Center= -6.4D-01, -5.2D-01, 6.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.481737 3 C s 130 -15.222960 5 C s
225 -13.610177 8 C s 159 9.525022 6 C s
102 -7.626530 4 C px 73 5.487578 3 C px
39 -4.595087 2 C s 43 -4.055778 2 C s
227 -3.818498 8 C py 103 -3.759968 4 C py
Vector 100 Occ=0.000000D+00 E= 4.144804D-01
MO Center= 1.0D-02, -1.5D-01, -8.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.096627 3 C s 130 -18.141712 5 C s
102 -6.482754 4 C px 16 -4.640487 1 C py
225 -4.568377 8 C s 45 4.432607 2 C py
126 4.050752 5 C s 97 3.569029 4 C s
10 -3.375749 1 C s 68 3.291245 3 C s
Vector 101 Occ=0.000000D+00 E= 4.161654D-01
MO Center= -8.9D-01, -1.1D+00, -2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 5.021607 9 O s 74 4.851379 3 C py
130 4.715475 5 C s 16 4.630567 1 C py
126 -4.568639 5 C s 102 -4.355807 4 C px
221 -3.611598 8 C s 14 -3.087233 1 C s
132 2.907646 5 C py 97 2.847161 4 C s
Vector 102 Occ=0.000000D+00 E= 4.273251D-01
MO Center= -7.5D-01, -7.1D-02, -1.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -16.735694 3 C s 14 16.173390 1 C s
225 13.323091 8 C s 43 10.008099 2 C s
159 -9.667084 6 C s 161 -8.021707 6 C py
16 -6.405429 1 C py 160 -6.055894 6 C px
97 5.203150 4 C s 332 -4.550998 14 H s
Vector 103 Occ=0.000000D+00 E= 4.377923D-01
MO Center= -5.2D-01, -6.7D-01, -9.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.947030 3 C s 159 6.347055 6 C s
102 -5.985942 4 C px 103 -5.218963 4 C py
73 4.913865 3 C px 225 -4.553901 8 C s
196 -4.470311 7 Cl s 227 -3.597891 8 C py
70 3.462930 3 C py 130 -3.118915 5 C s
Vector 104 Occ=0.000000D+00 E= 4.416515D-01
MO Center= -1.4D+00, -1.3D+00, -2.4D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.671650 3 C s 130 -4.546218 5 C s
14 -3.052749 1 C s 44 -3.060284 2 C px
126 2.886709 5 C s 254 -2.886420 9 O s
10 2.388895 1 C s 103 -2.217892 4 C py
45 2.029807 2 C py 131 -2.015869 5 C px
Vector 105 Occ=0.000000D+00 E= 4.441383D-01
MO Center= -1.4D+00, -1.3D+00, 1.1D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -10.105928 8 C s 72 10.010309 3 C s
159 9.567657 6 C s 43 -7.694887 2 C s
73 7.258136 3 C px 14 -4.537814 1 C s
161 4.475750 6 C py 15 3.951437 1 C px
103 -3.820623 4 C py 16 3.595759 1 C py
Vector 106 Occ=0.000000D+00 E= 4.549861D-01
MO Center= -7.1D-01, 8.9D-01, 6.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.903912 3 C s 73 -13.699342 3 C px
43 11.610943 2 C s 159 -11.047814 6 C s
14 -10.315620 1 C s 15 -7.360596 1 C px
225 7.340478 8 C s 45 7.074403 2 C py
39 -6.068048 2 C s 130 -6.003811 5 C s
Vector 107 Occ=0.000000D+00 E= 4.635291D-01
MO Center= -6.4D-01, -8.0D-01, 1.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.028190 5 C s 72 -15.466632 3 C s
97 11.177928 4 C s 196 -9.923937 7 Cl s
14 -8.841409 1 C s 132 -8.519402 5 C py
161 8.358511 6 C py 103 7.228082 4 C py
131 -7.226610 5 C px 102 7.138944 4 C px
Vector 108 Occ=0.000000D+00 E= 4.721449D-01
MO Center= -8.7D-01, 1.6D-01, -2.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.190338 3 C s 130 -17.555378 5 C s
225 -9.284054 8 C s 102 -7.718103 4 C px
159 7.625809 6 C s 14 -7.429872 1 C s
155 -6.461173 6 C s 103 -5.756589 4 C py
196 5.537516 7 Cl s 132 5.300202 5 C py
Vector 109 Occ=0.000000D+00 E= 4.832468D-01
MO Center= -1.1D+00, -1.1D-01, 1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 17.625499 5 C s 72 -9.610539 3 C s
132 9.132414 5 C py 14 -8.012087 1 C s
196 8.029125 7 Cl s 15 7.251630 1 C px
161 6.922267 6 C py 10 6.881801 1 C s
159 6.785676 6 C s 43 -6.198104 2 C s
Vector 110 Occ=0.000000D+00 E= 4.884838D-01
MO Center= -4.5D-01, -1.4D-01, 1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.528803 1 C s 130 -5.649594 5 C s
102 -5.079405 4 C px 10 -4.647161 1 C s
73 4.261474 3 C px 97 3.855222 4 C s
321 3.807333 13 H s 99 3.379322 4 C py
40 -3.355824 2 C px 45 -3.344982 2 C py
Vector 111 Occ=0.000000D+00 E= 4.970331D-01
MO Center= 1.7D-01, 6.4D-01, 2.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.292742 3 C s 225 -18.284820 8 C s
159 15.448888 6 C s 221 -14.803375 8 C s
43 -11.607183 2 C s 130 -10.846804 5 C s
73 8.026799 3 C px 16 7.457105 1 C py
39 6.211526 2 C s 102 -5.987220 4 C px
Vector 112 Occ=0.000000D+00 E= 5.033328D-01
MO Center= -6.8D-01, 1.1D+00, 9.5D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.764546 3 C s 130 -17.370313 5 C s
225 -16.170230 8 C s 159 10.039813 6 C s
221 -7.984255 8 C s 131 -5.968197 5 C px
283 5.388434 10 O s 102 -5.125238 4 C px
132 -4.209078 5 C py 14 -4.093409 1 C s
Vector 113 Occ=0.000000D+00 E= 5.183797D-01
MO Center= -1.9D-01, 4.3D-01, 2.8D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.491269 3 C s 130 -16.053421 5 C s
225 -15.949357 8 C s 159 9.757405 6 C s
131 -6.039602 5 C px 68 -5.077582 3 C s
102 -4.713910 4 C px 196 -4.733663 7 Cl s
126 4.594973 5 C s 14 -4.539556 1 C s
Vector 114 Occ=0.000000D+00 E= 5.268658D-01
MO Center= -9.6D-01, -8.4D-01, 5.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.928746 3 C s 130 -22.546863 5 C s
196 -20.148316 7 Cl s 132 -17.011069 5 C py
126 12.118423 5 C s 131 -10.071533 5 C px
225 -9.949050 8 C s 16 -6.891748 1 C py
43 6.887297 2 C s 102 -6.279230 4 C px
Vector 115 Occ=0.000000D+00 E= 5.375268D-01
MO Center= 1.8D-01, 9.5D-01, 4.3D-03, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 8.742111 8 C s 196 -7.659577 7 Cl s
159 -7.547885 6 C s 132 -5.724812 5 C py
44 -5.664777 2 C px 43 5.592202 2 C s
72 -5.619673 3 C s 341 5.075408 15 H s
283 -4.111668 10 O s 221 3.735483 8 C s
Vector 116 Occ=0.000000D+00 E= 5.505178D-01
MO Center= 4.5D-02, 3.9D-01, -2.2D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 11.064153 8 C s 72 -9.948916 3 C s
159 -8.330103 6 C s 132 5.369673 5 C py
155 -5.040923 6 C s 196 4.483069 7 Cl s
43 4.274669 2 C s 73 -4.291365 3 C px
97 3.994282 4 C s 221 4.009457 8 C s
Vector 117 Occ=0.000000D+00 E= 5.621558D-01
MO Center= 3.9D-01, 1.8D-01, -5.6D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.093954 3 C s 14 -12.002387 1 C s
68 -10.568196 3 C s 225 -10.325577 8 C s
130 -8.922761 5 C s 159 7.402550 6 C s
39 6.008778 2 C s 43 -5.507503 2 C s
102 -4.532437 4 C px 131 -4.504089 5 C px
Vector 118 Occ=0.000000D+00 E= 5.750031D-01
MO Center= -8.8D-02, 3.1D-01, 1.8D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.471042 3 C s 130 -15.457312 5 C s
10 10.327251 1 C s 15 -9.448684 1 C px
102 -8.509229 4 C px 14 -8.242221 1 C s
45 8.276300 2 C py 159 -7.428390 6 C s
155 -7.360233 6 C s 44 -7.146941 2 C px
Vector 119 Occ=0.000000D+00 E= 5.794648D-01
MO Center= -5.2D-01, 5.7D-01, 1.0D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 6.045721 8 C s 130 5.058778 5 C s
14 -4.764722 1 C s 16 3.640621 1 C py
10 3.331548 1 C s 68 -3.112009 3 C s
102 2.442398 4 C px 161 2.225200 6 C py
43 -2.024653 2 C s 254 -2.024731 9 O s
Vector 120 Occ=0.000000D+00 E= 5.876897D-01
MO Center= -1.5D-01, 8.9D-01, 1.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.190256 5 C s 39 -13.711832 2 C s
196 -10.719741 7 Cl s 10 10.282048 1 C s
68 8.481889 3 C s 72 -6.024082 3 C s
14 -5.740652 1 C s 132 -5.663054 5 C py
221 -5.310229 8 C s 161 4.872712 6 C py
Vector 121 Occ=0.000000D+00 E= 5.961620D-01
MO Center= -4.2D-01, 1.3D+00, -2.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 9.801010 1 C py 221 8.316645 8 C s
44 8.196711 2 C px 14 7.760404 1 C s
10 7.206675 1 C s 196 6.877679 7 Cl s
132 6.488964 5 C py 72 -6.430951 3 C s
301 -6.003799 11 H s 302 -5.005561 11 H s
Vector 122 Occ=0.000000D+00 E= 6.026689D-01
MO Center= -2.1D-01, 1.1D+00, -2.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.799495 3 C s 14 -22.523704 1 C s
225 -10.392615 8 C s 161 9.976350 6 C py
159 9.354554 6 C s 10 9.100961 1 C s
131 -7.587707 5 C px 43 -6.946984 2 C s
155 -6.450523 6 C s 39 -5.212585 2 C s
Vector 123 Occ=0.000000D+00 E= 6.110539D-01
MO Center= -8.5D-01, 8.3D-01, 3.7D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.489449 5 C s 14 -10.207658 1 C s
16 8.607379 1 C py 43 -6.923150 2 C s
155 -6.827463 6 C s 45 -6.421870 2 C py
72 -6.150315 3 C s 132 6.144793 5 C py
39 5.799808 2 C s 15 5.498902 1 C px
Vector 124 Occ=0.000000D+00 E= 6.186293D-01
MO Center= -3.2D-02, 3.7D-01, 1.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.684279 3 C s 159 7.695009 6 C s
225 -7.692639 8 C s 155 -7.255769 6 C s
39 6.333913 2 C s 73 5.506825 3 C px
102 -5.513315 4 C px 16 4.932934 1 C py
126 4.931986 5 C s 97 -4.689573 4 C s
Vector 125 Occ=0.000000D+00 E= 6.290080D-01
MO Center= 6.1D-01, 1.0D+00, -3.7D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 10.470444 1 C px 225 -9.235916 8 C s
159 8.953009 6 C s 43 -7.528244 2 C s
73 7.192424 3 C px 45 -5.852290 2 C py
221 -5.770103 8 C s 126 5.522976 5 C s
72 -5.347909 3 C s 14 4.988173 1 C s
Vector 126 Occ=0.000000D+00 E= 6.342530D-01
MO Center= -6.8D-01, -3.2D-01, 5.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 17.944291 7 Cl s 130 16.645846 5 C s
132 14.190535 5 C py 14 -12.088444 1 C s
72 -12.068553 3 C s 43 -9.835617 2 C s
161 8.791011 6 C py 221 8.640803 8 C s
16 7.301825 1 C py 180 -7.190196 7 Cl s
Vector 127 Occ=0.000000D+00 E= 6.408826D-01
MO Center= -1.0D+00, -4.8D-01, 1.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 20.818066 8 C s 130 20.275550 5 C s
159 -15.686874 6 C s 14 -14.658557 1 C s
126 -13.188897 5 C s 73 -13.053996 3 C px
196 -12.618291 7 Cl s 43 10.496557 2 C s
155 10.079328 6 C s 72 -9.888477 3 C s
Vector 128 Occ=0.000000D+00 E= 6.461196D-01
MO Center= -7.9D-01, 4.4D-01, 1.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.769726 3 C s 196 -5.811765 7 Cl s
130 -5.656665 5 C s 225 -5.129271 8 C s
14 -4.749664 1 C s 102 -4.435409 4 C px
68 -4.256521 3 C s 159 4.119803 6 C s
221 4.112051 8 C s 131 -3.350343 5 C px
Vector 129 Occ=0.000000D+00 E= 6.509957D-01
MO Center= -1.1D+00, 5.0D-01, -3.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 40.890612 3 C s 14 -21.242877 1 C s
130 -14.609980 5 C s 160 14.053751 6 C px
225 -11.196814 8 C s 45 9.802022 2 C py
131 -9.645281 5 C px 155 -9.343014 6 C s
103 -7.675537 4 C py 68 -7.201550 3 C s
Vector 130 Occ=0.000000D+00 E= 6.621820D-01
MO Center= -5.4D-01, 7.3D-01, -6.5D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 20.823566 8 C s 159 -18.044536 6 C s
73 -13.445299 3 C px 72 -12.895687 3 C s
43 10.510663 2 C s 15 -9.531353 1 C px
130 7.421651 5 C s 44 -6.924452 2 C px
155 6.446991 6 C s 161 -5.812312 6 C py
Vector 131 Occ=0.000000D+00 E= 6.668454D-01
MO Center= -1.7D-01, -4.9D-01, -7.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 34.958463 1 C s 72 -22.672270 3 C s
103 15.432224 4 C py 130 -14.125999 5 C s
132 -12.209470 5 C py 16 -10.888095 1 C py
74 -10.889238 3 C py 131 9.922182 5 C px
160 -9.393909 6 C px 161 -8.704285 6 C py
Vector 132 Occ=0.000000D+00 E= 6.840952D-01
MO Center= 3.3D-01, 3.0D-01, 5.1D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.861286 4 C s 221 8.596597 8 C s
10 -7.356893 1 C s 72 6.034160 3 C s
155 -5.145812 6 C s 160 4.673500 6 C px
225 -4.533066 8 C s 73 4.272478 3 C px
159 4.065576 6 C s 103 -4.002091 4 C py
Vector 133 Occ=0.000000D+00 E= 6.846006D-01
MO Center= -2.8D-01, 4.3D-01, -4.1D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.748195 5 C s 196 -10.559233 7 Cl s
225 8.649378 8 C s 45 -8.311033 2 C py
221 8.196333 8 C s 159 -6.946283 6 C s
68 -6.425276 3 C s 72 -6.253454 3 C s
43 5.978538 2 C s 102 5.890750 4 C px
Vector 134 Occ=0.000000D+00 E= 7.029025D-01
MO Center= 1.5D-01, 2.3D-01, -7.1D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.758085 1 C s 225 -7.895779 8 C s
44 7.339293 2 C px 221 -6.697211 8 C s
72 -6.158801 3 C s 159 5.982931 6 C s
254 5.978049 9 O s 68 5.556981 3 C s
126 -5.045455 5 C s 39 -4.222323 2 C s
Vector 135 Occ=0.000000D+00 E= 7.239389D-01
MO Center= 1.3D-01, 3.5D-01, -3.8D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.209090 3 C s 14 -10.980179 1 C s
97 9.977333 4 C s 225 9.407314 8 C s
44 -8.165882 2 C px 15 -7.513823 1 C px
159 -6.940663 6 C s 196 -6.511020 7 Cl s
68 -6.150290 3 C s 155 6.106082 6 C s
Vector 136 Occ=0.000000D+00 E= 7.257911D-01
MO Center= 5.3D-01, 5.2D-01, -9.9D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.695610 3 C s 39 8.948915 2 C s
130 -8.405895 5 C s 69 7.124997 3 C px
222 6.976725 8 C px 221 -5.635386 8 C s
68 5.364828 3 C s 196 3.367095 7 Cl s
41 -3.196961 2 C py 45 2.838065 2 C py
Vector 137 Occ=0.000000D+00 E= 7.348612D-01
MO Center= -2.4D-01, 2.6D-01, -1.8D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.962480 1 C s 126 7.995013 5 C s
97 -7.425402 4 C s 130 -6.526804 5 C s
72 -5.770766 3 C s 16 -5.626685 1 C py
68 5.218623 3 C s 74 -5.098222 3 C py
155 -5.041526 6 C s 223 -3.943593 8 C py
Vector 138 Occ=0.000000D+00 E= 7.441435D-01
MO Center= -5.9D-01, 6.3D-01, 5.0D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.421224 5 C s 97 -11.042925 4 C s
225 9.488709 8 C s 16 -9.071893 1 C py
43 8.143303 2 C s 159 -8.058447 6 C s
155 -7.678568 6 C s 39 -7.434724 2 C s
68 7.166649 3 C s 10 6.649808 1 C s
Vector 139 Occ=0.000000D+00 E= 7.684464D-01
MO Center= -5.7D-01, 1.0D-01, -4.8D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.844196 5 C s 10 6.806904 1 C s
68 6.368033 3 C s 155 -5.737800 6 C s
97 -4.915828 4 C s 39 -4.328030 2 C s
221 -3.903534 8 C s 72 3.299622 3 C s
14 -3.071438 1 C s 160 -2.966565 6 C px
Vector 140 Occ=0.000000D+00 E= 7.798944D-01
MO Center= 1.4D-01, 5.6D-01, 1.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.279425 1 C s 130 -11.382170 5 C s
70 -9.829164 3 C py 39 8.911412 2 C s
157 6.827590 6 C py 127 -5.822955 5 C px
97 -5.757218 4 C s 99 -5.780935 4 C py
161 -5.722164 6 C py 72 -5.627939 3 C s
Vector 141 Occ=0.000000D+00 E= 8.005466D-01
MO Center= -1.2D-01, 3.6D-01, -8.6D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.412132 3 C s 225 7.890798 8 C s
159 -7.847192 6 C s 43 6.878597 2 C s
221 -6.444619 8 C s 39 -6.189035 2 C s
44 -6.045720 2 C px 15 -5.978839 1 C px
130 -5.843048 5 C s 73 -5.719668 3 C px
Vector 142 Occ=0.000000D+00 E= 8.282695D-01
MO Center= 6.2D-01, 1.0D+00, 2.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.156713 3 C s 39 6.873687 2 C s
10 -6.225688 1 C s 97 -5.761382 4 C s
223 4.807188 8 C py 40 -4.391818 2 C px
283 -3.799966 10 O s 11 -3.583899 1 C px
250 3.398158 9 O s 221 -3.256833 8 C s
Vector 143 Occ=0.000000D+00 E= 8.401236D-01
MO Center= 4.5D-01, 6.6D-01, 7.9D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 7.786398 3 C py 68 7.400973 3 C s
39 -6.798009 2 C s 98 5.766338 4 C px
127 4.746813 5 C px 40 -4.527525 2 C px
128 -3.399308 5 C py 157 -3.378703 6 C py
41 2.812894 2 C py 126 2.687480 5 C s
Vector 144 Occ=0.000000D+00 E= 8.563555D-01
MO Center= 5.8D-02, 4.5D-01, 1.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.421730 3 C s 72 10.097125 3 C s
221 -6.373167 8 C s 283 5.220386 10 O s
130 -4.960873 5 C s 97 -4.904010 4 C s
196 -4.722914 7 Cl s 70 -3.997551 3 C py
156 3.943566 6 C px 132 -3.907754 5 C py
Vector 145 Occ=0.000000D+00 E= 8.764255D-01
MO Center= 5.2D-01, 5.3D-01, 1.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 8.644686 3 C py 223 -6.484979 8 C py
40 -5.857511 2 C px 39 -5.773583 2 C s
68 5.198638 3 C s 69 -5.139935 3 C px
127 4.849131 5 C px 130 4.616075 5 C s
283 4.483567 10 O s 155 4.438721 6 C s
Vector 146 Occ=0.000000D+00 E= 8.858182D-01
MO Center= -5.1D-02, 3.6D-01, -1.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.133763 3 C s 97 -8.860153 4 C s
225 -8.627228 8 C s 159 8.000087 6 C s
70 -6.606254 3 C py 99 -5.085863 4 C py
72 4.660181 3 C s 44 4.300190 2 C px
223 4.059963 8 C py 73 3.707056 3 C px
Vector 147 Occ=0.000000D+00 E= 9.045051D-01
MO Center= -5.5D-01, -3.0D-01, 8.1D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 -8.659776 5 C px 97 8.398412 4 C s
155 -7.197403 6 C s 159 4.805510 6 C s
225 -4.559540 8 C s 180 -4.529617 7 Cl s
15 3.269003 1 C px 43 -3.228148 2 C s
73 3.027146 3 C px 40 -2.996239 2 C px
Vector 148 Occ=0.000000D+00 E= 9.165342D-01
MO Center= -9.6D-01, -4.9D-01, 8.0D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 8.174861 7 Cl s 225 -6.834213 8 C s
39 -6.342710 2 C s 159 5.781396 6 C s
155 -5.345641 6 C s 72 4.280488 3 C s
41 3.933190 2 C py 126 3.834842 5 C s
70 3.697814 3 C py 14 3.475250 1 C s
Vector 149 Occ=0.000000D+00 E= 9.500244D-01
MO Center= 2.8D-01, 2.5D-01, 9.7D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.503824 4 C s 70 6.996507 3 C py
221 5.126553 8 C s 39 -4.741254 2 C s
128 4.102905 5 C py 180 4.057201 7 Cl s
127 -3.790369 5 C px 69 -3.030733 3 C px
254 -2.566093 9 O s 223 -2.541404 8 C py
Vector 150 Occ=0.000000D+00 E= 9.580889D-01
MO Center= 3.6D-01, 2.8D-01, -7.8D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.504074 4 C s 70 8.967363 3 C py
72 7.522405 3 C s 221 -6.162045 8 C s
283 5.942744 10 O s 130 -5.364972 5 C s
126 -5.096428 5 C s 10 -4.596652 1 C s
223 -4.478067 8 C py 68 -4.417222 3 C s
Vector 151 Occ=0.000000D+00 E= 9.829562D-01
MO Center= -7.5D-01, 5.7D-01, -1.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.872576 4 C s 39 -8.277077 2 C s
10 6.029797 1 C s 70 5.393639 3 C py
130 -5.293671 5 C s 155 -5.297675 6 C s
127 -4.744867 5 C px 99 4.563755 4 C py
12 -4.303472 1 C py 41 3.437914 2 C py
Vector 152 Occ=0.000000D+00 E= 9.878020D-01
MO Center= 5.4D-01, 6.1D-01, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.726078 2 C s 180 5.895898 7 Cl s
128 5.770129 5 C py 130 5.359832 5 C s
97 -4.643488 4 C s 222 -4.217565 8 C px
250 4.016011 9 O s 99 -3.825337 4 C py
225 3.494744 8 C s 127 3.175471 5 C px
Vector 153 Occ=0.000000D+00 E= 1.005381D+00
MO Center= -1.8D-02, 5.8D-01, 1.9D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.952884 1 C s 39 -8.685566 2 C s
155 -8.307984 6 C s 97 5.308316 4 C s
68 5.016644 3 C s 14 4.882007 1 C s
12 -4.621601 1 C py 127 -4.593138 5 C px
130 -4.483299 5 C s 41 3.999839 2 C py
Vector 154 Occ=0.000000D+00 E= 1.015695D+00
MO Center= 1.1D+00, 9.1D-01, 1.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -3.826097 6 C s 69 3.787388 3 C px
283 -3.488734 10 O s 128 3.452526 5 C py
10 3.312244 1 C s 156 -2.989225 6 C px
159 2.969753 6 C s 126 2.462498 5 C s
180 2.460243 7 Cl s 73 2.285402 3 C px
Vector 155 Occ=0.000000D+00 E= 1.029358D+00
MO Center= -2.2D-01, 6.5D-01, -6.9D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.010625 1 C s 14 4.794262 1 C s
127 -3.875612 5 C px 97 3.755828 4 C s
132 -3.590411 5 C py 196 -3.485082 7 Cl s
155 -3.112838 6 C s 68 2.928556 3 C s
98 -2.894875 4 C px 12 -2.844300 1 C py
Vector 156 Occ=0.000000D+00 E= 1.046874D+00
MO Center= -3.8D-02, 5.9D-01, 1.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.525333 6 C s 221 6.789646 8 C s
69 -6.686521 3 C px 130 5.132128 5 C s
97 -4.686040 4 C s 156 4.294580 6 C px
10 -3.651292 1 C s 102 3.505423 4 C px
128 -3.460527 5 C py 98 2.740125 4 C px
Vector 157 Occ=0.000000D+00 E= 1.052666D+00
MO Center= -5.1D-02, 3.4D-01, -9.5D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 9.276784 8 C s 69 -8.031810 3 C px
155 5.437297 6 C s 97 -4.432651 4 C s
98 3.446468 4 C px 225 3.258236 8 C s
128 -3.209611 5 C py 222 -2.904075 8 C px
156 2.859218 6 C px 159 -2.868195 6 C s
Vector 158 Occ=0.000000D+00 E= 1.073163D+00
MO Center= 1.1D+00, 8.0D-01, 1.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 8.104217 10 O s 250 4.672543 9 O s
283 -4.397532 10 O s 73 4.358414 3 C px
221 -4.020534 8 C s 155 3.469059 6 C s
14 3.253896 1 C s 68 3.052297 3 C s
126 -3.026423 5 C s 130 -2.995700 5 C s
Vector 159 Occ=0.000000D+00 E= 1.076311D+00
MO Center= 1.5D+00, 7.6D-01, 4.6D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.839523 2 C s 72 12.324174 3 C s
10 -10.651313 1 C s 155 8.407174 6 C s
14 -8.295561 1 C s 68 -7.226249 3 C s
44 -5.907618 2 C px 41 -5.177699 2 C py
130 -4.363131 5 C s 126 -4.321664 5 C s
Vector 160 Occ=0.000000D+00 E= 1.083179D+00
MO Center= -1.3D-02, 1.3D+00, -3.0D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.210353 3 C s 225 -9.476287 8 C s
39 -8.082763 2 C s 159 7.324485 6 C s
70 6.262703 3 C py 130 -6.074082 5 C s
10 5.487872 1 C s 97 5.497623 4 C s
73 5.295350 3 C px 155 4.342555 6 C s
Vector 161 Occ=0.000000D+00 E= 1.097245D+00
MO Center= 1.2D+00, 8.4D-01, 1.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.636680 3 C s 130 -8.544425 5 C s
68 7.740180 3 C s 97 6.987458 4 C s
39 -6.025329 2 C s 70 5.109527 3 C py
102 -4.886527 4 C px 126 -4.557539 5 C s
127 -4.357432 5 C px 40 -4.332727 2 C px
Vector 162 Occ=0.000000D+00 E= 1.114154D+00
MO Center= 1.1D+00, 2.5D-01, -2.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 18.544948 6 C s 39 16.856415 2 C s
10 -14.476293 1 C s 72 14.445442 3 C s
68 -12.132857 3 C s 130 -12.137911 5 C s
225 -10.581078 8 C s 69 8.533204 3 C px
159 8.455872 6 C s 126 -7.862457 5 C s
Vector 163 Occ=0.000000D+00 E= 1.132198D+00
MO Center= 1.2D+00, 7.8D-01, -3.9D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -8.755238 8 C s 72 8.044409 3 C s
279 -7.314337 10 O s 130 -7.186214 5 C s
159 6.031792 6 C s 126 -5.809974 5 C s
10 -5.415362 1 C s 39 4.759060 2 C s
221 4.028635 8 C s 155 3.522776 6 C s
Vector 164 Occ=0.000000D+00 E= 1.140124D+00
MO Center= 1.1D+00, 5.2D-01, -2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 17.319910 4 C s 126 -12.242964 5 C s
10 -11.008553 1 C s 68 -10.540145 3 C s
72 -8.876216 3 C s 155 7.750622 6 C s
99 5.268546 4 C py 98 -5.235662 4 C px
14 4.736766 1 C s 254 4.726965 9 O s
Vector 165 Occ=0.000000D+00 E= 1.155042D+00
MO Center= 7.4D-01, 6.4D-01, 9.9D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -28.436809 4 C s 10 26.336787 1 C s
126 18.194909 5 C s 39 -17.736325 2 C s
68 17.695725 3 C s 155 -17.575167 6 C s
14 -12.214259 1 C s 69 -9.709950 3 C px
99 -9.488366 4 C py 12 -9.147109 1 C py
Vector 166 Occ=0.000000D+00 E= 1.162975D+00
MO Center= 3.5D-01, 4.8D-01, 9.3D-03, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 33.182981 2 C s 97 30.769060 4 C s
155 30.598614 6 C s 68 -29.238237 3 C s
126 -27.851161 5 C s 10 -25.804717 1 C s
69 20.731555 3 C px 41 -14.276645 2 C py
99 14.011444 4 C py 156 13.329103 6 C px
Vector 167 Occ=0.000000D+00 E= 1.166793D+00
MO Center= 1.1D+00, 2.1D-02, -1.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.208425 3 C s 68 -7.555488 3 C s
130 -6.462497 5 C s 221 5.711057 8 C s
126 -5.357584 5 C s 155 4.461431 6 C s
157 -4.047901 6 C py 10 3.616423 1 C s
102 -3.464347 4 C px 14 -3.279766 1 C s
Vector 168 Occ=0.000000D+00 E= 1.172543D+00
MO Center= 2.7D-01, 6.6D-01, 2.4D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 22.012650 5 C s 39 -18.095480 2 C s
68 14.785275 3 C s 97 -13.063537 4 C s
155 -10.750145 6 C s 10 10.269057 1 C s
98 9.495179 4 C px 127 6.856086 5 C px
156 -6.737801 6 C px 72 6.513375 3 C s
Vector 169 Occ=0.000000D+00 E= 1.192621D+00
MO Center= 3.8D-01, 1.1D-01, -1.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.805346 3 C s 130 -14.425253 5 C s
39 -9.997565 2 C s 221 -9.200287 8 C s
126 8.626862 5 C s 68 8.438590 3 C s
225 -5.464647 8 C s 132 -5.303189 5 C py
250 5.048551 9 O s 41 4.692776 2 C py
Vector 170 Occ=0.000000D+00 E= 1.203877D+00
MO Center= 7.0D-01, 8.0D-01, -1.7D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.145698 3 C s 10 15.105485 1 C s
155 -14.755862 6 C s 221 -11.182754 8 C s
222 7.823832 8 C px 159 6.486235 6 C s
43 -6.426841 2 C s 73 6.332276 3 C px
156 -6.347697 6 C px 69 6.039722 3 C px
Vector 171 Occ=0.000000D+00 E= 1.229056D+00
MO Center= 5.2D-01, 8.7D-01, -9.1D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 24.912828 3 C s 14 -11.637686 1 C s
225 -10.865728 8 C s 131 -7.322207 5 C px
130 -6.685050 5 C s 10 6.478974 1 C s
159 5.951674 6 C s 221 -4.982189 8 C s
68 -4.336226 3 C s 250 -4.146410 9 O s
Vector 172 Occ=0.000000D+00 E= 1.238475D+00
MO Center= 1.5D+00, 2.2D-01, -1.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.202004 3 C s 126 10.831636 5 C s
155 -9.058066 6 C s 14 -7.863791 1 C s
10 7.808296 1 C s 69 -6.854241 3 C px
130 -6.325540 5 C s 44 -5.691329 2 C px
97 -5.564449 4 C s 98 5.362698 4 C px
Vector 173 Occ=0.000000D+00 E= 1.248896D+00
MO Center= 3.3D-01, 5.8D-01, -1.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.377927 3 C s 130 -10.262559 5 C s
126 9.657689 5 C s 221 -8.378533 8 C s
11 5.884811 1 C px 157 4.832856 6 C py
40 4.535455 2 C px 15 -4.235334 1 C px
43 4.051601 2 C s 98 4.039843 4 C px
Vector 174 Occ=0.000000D+00 E= 1.272794D+00
MO Center= -4.1D-01, 9.6D-01, 1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.417271 3 C s 159 10.813785 6 C s
11 -10.127507 1 C px 40 -9.417754 2 C px
225 -9.229324 8 C s 39 8.575359 2 C s
43 -8.583317 2 C s 15 7.734883 1 C px
130 7.000932 5 C s 155 -6.412485 6 C s
Vector 175 Occ=0.000000D+00 E= 1.286542D+00
MO Center= -4.7D-01, 7.6D-01, 1.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 9.306768 8 C s 39 -8.415706 2 C s
10 7.509155 1 C s 225 6.942350 8 C s
126 -6.579521 5 C s 159 -6.532886 6 C s
69 -6.431027 3 C px 14 -4.864071 1 C s
130 4.344996 5 C s 73 -4.283283 3 C px
Vector 176 Occ=0.000000D+00 E= 1.292651D+00
MO Center= -6.6D-01, 5.3D-01, -2.8D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.456714 3 C s 130 -11.450894 5 C s
126 10.945289 5 C s 225 -8.185768 8 C s
68 -5.003164 3 C s 159 4.536909 6 C s
97 -4.398365 4 C s 155 -3.634501 6 C s
102 -3.252134 4 C px 122 -3.135675 5 C s
Vector 177 Occ=0.000000D+00 E= 1.304884D+00
MO Center= 3.8D-01, 6.1D-01, -1.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.033966 3 C s 155 -9.759567 6 C s
221 -9.034862 8 C s 68 -8.394244 3 C s
159 7.312523 6 C s 225 -6.988930 8 C s
39 6.616668 2 C s 130 -6.490466 5 C s
14 -6.334646 1 C s 250 5.994665 9 O s
Vector 178 Occ=0.000000D+00 E= 1.316978D+00
MO Center= -7.7D-01, 1.1D+00, 3.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 14.444317 1 C s 14 -10.261542 1 C s
72 7.409302 3 C s 157 -6.892866 6 C py
97 -4.840726 4 C s 221 -4.752193 8 C s
126 -4.611427 5 C s 12 -4.429736 1 C py
130 3.985753 5 C s 127 3.869322 5 C px
Vector 179 Occ=0.000000D+00 E= 1.333583D+00
MO Center= -3.4D-01, 7.3D-01, 1.9D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 14.633140 3 C s 72 -9.036931 3 C s
10 -8.575925 1 C s 14 6.755105 1 C s
157 5.139671 6 C py 225 5.129218 8 C s
126 4.836363 5 C s 99 -4.478022 4 C py
159 -4.327795 6 C s 97 -4.030675 4 C s
Vector 180 Occ=0.000000D+00 E= 1.341385D+00
MO Center= -7.1D-01, 1.2D-01, -1.6D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.393176 4 C s 126 -10.753650 5 C s
132 -5.171950 5 C py 196 -5.062864 7 Cl s
68 4.385720 3 C s 98 -4.356039 4 C px
127 -4.245236 5 C px 72 4.123171 3 C s
128 -3.781869 5 C py 39 -3.636612 2 C s
Vector 181 Occ=0.000000D+00 E= 1.348004D+00
MO Center= -3.7D-01, 3.5D-01, 9.4D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.400823 4 C s 132 -6.345000 5 C py
196 -5.899305 7 Cl s 68 -3.635201 3 C s
72 3.349406 3 C s 73 3.275620 3 C px
99 3.085012 4 C py 225 -2.939048 8 C s
16 -2.862054 1 C py 131 -2.628260 5 C px
Vector 182 Occ=0.000000D+00 E= 1.351437D+00
MO Center= -4.0D-01, 3.8D-01, 9.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 19.104054 5 C s 225 -8.214693 8 C s
72 7.776195 3 C s 97 -7.628759 4 C s
68 -6.697103 3 C s 39 5.328098 2 C s
98 5.121334 4 C px 127 4.786485 5 C px
132 -4.347468 5 C py 130 -4.283440 5 C s
Vector 183 Occ=0.000000D+00 E= 1.367218D+00
MO Center= -2.1D-01, 5.6D-01, 8.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.647924 4 C s 68 -8.188610 3 C s
225 -6.959216 8 C s 159 5.564949 6 C s
127 -4.826449 5 C px 155 -4.831215 6 C s
10 4.469042 1 C s 43 -3.960867 2 C s
73 3.745917 3 C px 126 -3.608538 5 C s
Vector 184 Occ=0.000000D+00 E= 1.387784D+00
MO Center= -1.8D-01, 5.5D-01, -1.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.299623 2 C s 68 -11.352449 3 C s
155 10.311247 6 C s 14 8.830300 1 C s
126 -6.923970 5 C s 221 6.003206 8 C s
69 4.949053 3 C px 103 4.585087 4 C py
97 4.261752 4 C s 72 -3.927921 3 C s
Vector 185 Occ=0.000000D+00 E= 1.395073D+00
MO Center= -4.1D-01, 9.8D-01, -1.1D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 16.459519 4 C s 39 -11.258551 2 C s
155 -9.045139 6 C s 68 -8.572712 3 C s
10 7.347941 1 C s 127 -6.021542 5 C px
221 6.033085 8 C s 69 5.279952 3 C px
11 4.847386 1 C px 15 4.762437 1 C px
Vector 186 Occ=0.000000D+00 E= 1.415699D+00
MO Center= 5.8D-01, 7.2D-01, 1.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 9.686669 2 C px 11 9.218904 1 C px
39 -8.760598 2 C s 70 -8.275107 3 C py
157 8.252879 6 C py 127 -7.945505 5 C px
10 6.720308 1 C s 98 -6.351497 4 C px
221 -5.982319 8 C s 68 5.633251 3 C s
Vector 187 Occ=0.000000D+00 E= 1.424680D+00
MO Center= -3.8D-01, 1.2D+00, 1.5D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 24.007878 6 C s 126 -18.643239 5 C s
10 -16.684022 1 C s 130 12.564461 5 C s
68 -11.927882 3 C s 72 -10.909046 3 C s
97 10.776622 4 C s 156 6.139192 6 C px
12 6.043743 1 C py 225 6.073675 8 C s
Vector 188 Occ=0.000000D+00 E= 1.445986D+00
MO Center= -2.5D-01, 6.6D-01, 1.5D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -20.316997 3 C s 39 19.162841 2 C s
97 17.403814 4 C s 10 -13.083634 1 C s
72 12.893384 3 C s 126 -12.413438 5 C s
130 -8.153734 5 C s 221 7.330381 8 C s
159 6.173410 6 C s 225 -5.863633 8 C s
Vector 189 Occ=0.000000D+00 E= 1.458104D+00
MO Center= 6.4D-01, 4.2D-01, 2.9D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 20.295113 3 C py 39 -16.064607 2 C s
97 12.934100 4 C s 99 10.342894 4 C py
126 -8.602395 5 C s 40 -8.074198 2 C px
41 8.091680 2 C py 98 8.028647 4 C px
157 -7.710568 6 C py 155 6.966800 6 C s
Vector 190 Occ=0.000000D+00 E= 1.474914D+00
MO Center= 8.8D-01, 4.8D-01, -2.0D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.160027 3 C s 225 -10.027069 8 C s
155 -8.293217 6 C s 159 6.861190 6 C s
130 -6.158745 5 C s 68 -5.814523 3 C s
221 -5.454329 8 C s 43 -4.819203 2 C s
250 -4.369011 9 O s 235 4.231641 8 C dxx
Vector 191 Occ=0.000000D+00 E= 1.504760D+00
MO Center= 4.0D-02, 4.2D-01, 2.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -21.284316 4 C s 68 20.536159 3 C s
126 18.627962 5 C s 39 -17.325841 2 C s
155 -16.565388 6 C s 10 16.428682 1 C s
14 4.829641 1 C s 156 -4.145423 6 C px
128 4.078882 5 C py 196 -3.715630 7 Cl s
Vector 192 Occ=0.000000D+00 E= 1.518992D+00
MO Center= -4.4D-01, 5.9D-01, -1.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -11.043635 6 C s 10 10.968396 1 C s
39 -10.531941 2 C s 126 8.280887 5 C s
97 -8.199377 4 C s 68 7.510802 3 C s
72 7.200950 3 C s 14 -4.550974 1 C s
98 4.358875 4 C px 127 3.607161 5 C px
Vector 193 Occ=0.000000D+00 E= 1.528190D+00
MO Center= -9.1D-01, 9.8D-01, 1.3D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.190515 1 C s 97 -13.803962 4 C s
130 -11.749827 5 C s 72 -11.205068 3 C s
10 -9.650562 1 C s 16 -9.266663 1 C py
103 7.623980 4 C py 74 -7.434940 3 C py
132 -7.035684 5 C py 68 6.606669 3 C s
Vector 194 Occ=0.000000D+00 E= 1.580119D+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
----- ------------ --------------- ----- ------------ ---------------
68 12.297306 3 C s 39 -10.351314 2 C s
14 -8.123470 1 C s 10 7.363975 1 C s
126 5.995595 5 C s 130 5.877138 5 C s
221 -5.693296 8 C s 97 -5.281995 4 C s
99 -4.686647 4 C py 155 -3.835801 6 C s
Vector 195 Occ=0.000000D+00 E= 1.593759D+00
MO Center= 1.2D+00, 1.1D+00, 1.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 8.053977 8 C s 72 -5.780138 3 C s
130 5.229877 5 C s 68 -5.109251 3 C s
283 -4.887437 10 O s 225 4.077962 8 C s
69 3.809384 3 C px 235 -3.699021 8 C dxx
217 -3.567682 8 C s 39 3.325481 2 C s
Vector 196 Occ=0.000000D+00 E= 1.651221D+00
MO Center= 3.1D-01, 5.9D-01, -2.8D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.247514 3 C s 130 -10.379160 5 C s
225 -5.711403 8 C s 70 5.175986 3 C py
160 5.049765 6 C px 45 4.543075 2 C py
102 -3.506831 4 C px 159 3.344338 6 C s
97 3.207881 4 C s 99 2.946403 4 C py
Vector 197 Occ=0.000000D+00 E= 1.660075D+00
MO Center= 6.0D-01, 9.7D-01, -6.9D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.854602 2 C s 10 -6.453007 1 C s
68 -5.927790 3 C s 72 -4.063163 3 C s
69 3.773680 3 C px 155 3.304005 6 C s
41 -3.286013 2 C py 97 3.105570 4 C s
126 -3.018066 5 C s 86 2.445873 3 C dyz
Vector 198 Occ=0.000000D+00 E= 1.671803D+00
MO Center= 5.3D-01, 4.4D-01, -6.7D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.065137 3 C s 130 -10.145954 5 C s
70 -4.437482 3 C py 221 -4.426455 8 C s
40 4.290539 2 C px 45 3.958209 2 C py
98 -3.902537 4 C px 157 3.440832 6 C py
180 3.354537 7 Cl s 127 -3.140935 5 C px
Vector 199 Occ=0.000000D+00 E= 1.696536D+00
MO Center= -3.1D-01, 1.9D-01, 1.7D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.651256 3 C s 14 -9.171982 1 C s
155 -6.861996 6 C s 68 6.427526 3 C s
103 -4.964114 4 C py 225 -4.487689 8 C s
99 -4.442719 4 C py 126 4.220810 5 C s
131 -3.898563 5 C px 161 3.909130 6 C py
Vector 200 Occ=0.000000D+00 E= 1.755290D+00
MO Center= 1.2D+00, 9.4D-01, 1.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.933780 2 C s 68 -6.485706 3 C s
10 -4.546586 1 C s 155 4.508439 6 C s
72 3.592873 3 C s 97 3.542762 4 C s
196 -3.543521 7 Cl s 126 -3.289161 5 C s
41 -2.925383 2 C py 43 2.903605 2 C s
Vector 201 Occ=0.000000D+00 E= 1.792914D+00
MO Center= -1.5D+00, -1.7D+00, 3.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -14.693035 7 Cl s 180 14.548370 7 Cl s
97 8.865920 4 C s 155 7.706780 6 C s
132 -7.341762 5 C py 126 -7.151647 5 C s
43 5.902348 2 C s 209 -4.915726 7 Cl dyy
206 -4.591866 7 Cl dxx 211 -4.552248 7 Cl dzz
Vector 202 Occ=0.000000D+00 E= 1.827128D+00
MO Center= -3.6D-01, -9.6D-02, 6.8D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.845666 3 C s 14 -3.769775 1 C s
68 -3.646236 3 C s 170 -3.372459 6 C dxy
97 2.955880 4 C s 141 2.725610 5 C dxy
112 2.690103 4 C dxy 127 -2.467838 5 C px
69 2.135022 3 C px 40 2.034963 2 C px
Vector 203 Occ=0.000000D+00 E= 1.868163D+00
MO Center= 2.3D+00, 1.7D-01, -1.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 2.933180 8 C dxx 180 2.597304 7 Cl s
250 -2.559355 9 O s 217 2.180006 8 C s
14 2.169139 1 C s 238 2.105205 8 C dyy
82 -2.064122 3 C dxx 155 2.073141 6 C s
127 2.026299 5 C px 97 -1.751942 4 C s
Vector 204 Occ=0.000000D+00 E= 1.912337D+00
MO Center= 6.5D-02, 5.1D-01, 4.8D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.495382 3 C py 10 5.141462 1 C s
155 -4.692060 6 C s 39 -3.868698 2 C s
97 3.725584 4 C s 12 -3.582362 1 C py
157 -3.472514 6 C py 83 3.359187 3 C dxy
99 2.667252 4 C py 170 2.581370 6 C dxy
Vector 205 Occ=0.000000D+00 E= 1.959642D+00
MO Center= -4.1D-01, 8.2D-01, 4.1D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.231768 2 C s 27 -3.816463 1 C dyy
320 -3.643669 13 H s 10 -3.338373 1 C s
225 3.301882 8 C s 114 3.281329 4 C dyy
169 3.264844 6 C dxx 11 -3.130091 1 C px
159 -3.145550 6 C s 330 -3.065386 14 H s
Vector 206 Occ=0.000000D+00 E= 1.975876D+00
MO Center= -4.9D-01, 4.1D-01, -9.3D-03, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 5.561305 7 Cl s 25 4.997169 1 C dxy
10 4.788795 1 C s 54 4.667128 2 C dxy
14 4.393619 1 C s 180 -4.352355 7 Cl s
72 -4.130317 3 C s 39 -3.437849 2 C s
170 3.190954 6 C dxy 131 2.527421 5 C px
Vector 207 Occ=0.000000D+00 E= 1.987727D+00
MO Center= -7.5D-01, 1.1D-01, -8.6D-04, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.210426 1 C s 196 -6.007723 7 Cl s
97 -5.347928 4 C s 155 -5.339982 6 C s
320 5.170087 13 H s 126 5.033119 5 C s
180 5.006820 7 Cl s 169 -4.754491 6 C dxx
72 4.422084 3 C s 112 4.230987 4 C dxy
Vector 208 Occ=0.000000D+00 E= 2.021340D+00
MO Center= 3.7D-01, -1.9D-02, -4.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 4.425999 5 C dxy 112 4.127411 4 C dxy
72 3.335764 3 C s 111 -3.209146 4 C dxx
320 3.208425 13 H s 85 3.090601 3 C dyy
169 -2.874231 6 C dxx 330 2.829869 14 H s
68 2.722836 3 C s 25 -2.564411 1 C dxy
Vector 209 Occ=0.000000D+00 E= 2.032968D+00
MO Center= 1.7D+00, 7.7D-01, 5.1D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.030700 3 C s 97 -4.190828 4 C s
196 -3.624857 7 Cl s 126 3.374682 5 C s
180 3.350376 7 Cl s 155 -2.772555 6 C s
128 2.586578 5 C py 225 2.485059 8 C s
159 -2.396980 6 C s 43 2.240087 2 C s
Vector 210 Occ=0.000000D+00 E= 2.102221D+00
MO Center= -3.1D-01, 2.6D-01, 7.4D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.424671 5 C s 155 -7.621450 6 C s
10 7.461975 1 C s 97 -6.263646 4 C s
39 -5.871430 2 C s 141 -5.806924 5 C dxy
72 5.442413 3 C s 35 -5.148132 2 C s
156 -5.156075 6 C px 330 -4.891466 14 H s
Vector 211 Occ=0.000000D+00 E= 2.149753D+00
MO Center= 1.4D+00, 6.4D-01, 1.2D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.358151 3 C s 54 5.055955 2 C dxy
82 -4.503333 3 C dxx 310 -4.476693 12 H s
112 -4.139411 4 C dxy 39 -4.116172 2 C s
221 -3.543465 8 C s 320 -3.374909 13 H s
25 3.316559 1 C dxy 56 3.209182 2 C dyy
Vector 212 Occ=0.000000D+00 E= 2.204897D+00
MO Center= 6.7D-01, 4.6D-01, -6.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.746560 3 C s 112 6.220181 4 C dxy
85 -5.563140 3 C dyy 6 -4.928019 1 C s
53 4.316968 2 C dxx 151 4.226843 6 C s
225 -4.052661 8 C s 39 3.934402 2 C s
320 3.917314 13 H s 172 3.889171 6 C dyy
Vector 213 Occ=0.000000D+00 E= 2.255218D+00
MO Center= -1.2D-01, 7.6D-01, 3.6D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 11.230665 1 C dxy 300 10.956476 11 H s
10 9.266961 1 C s 54 8.294650 2 C dxy
310 -8.101406 12 H s 27 -7.598643 1 C dyy
169 7.305713 6 C dxx 330 -7.160813 14 H s
39 -6.965600 2 C s 6 -6.293351 1 C s
Vector 214 Occ=0.000000D+00 E= 2.261291D+00
MO Center= -2.0D+00, -2.3D+00, 2.3D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -2.121314 7 Cl pz 189 1.935601 7 Cl pz
195 1.243967 7 Cl pz 72 0.873829 3 C s
183 -0.754964 7 Cl pz 130 -0.563392 5 C s
199 -0.551027 7 Cl pz 225 -0.533575 8 C s
221 -0.455552 8 C s 279 -0.447964 10 O s
Vector 215 Occ=0.000000D+00 E= 2.289472D+00
MO Center= 2.3D+00, 1.6D+00, 3.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 7.313516 15 H s 279 -4.611226 10 O s
68 -4.254061 3 C s 69 -3.796822 3 C px
222 -3.773697 8 C px 281 -3.632894 10 O py
280 3.252230 10 O px 14 -2.773719 1 C s
73 -2.248539 3 C px 64 2.215404 3 C s
Vector 216 Occ=0.000000D+00 E= 2.347042D+00
MO Center= -1.7D+00, -2.0D+00, 6.8D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 3.179005 10 O s 202 1.620105 7 Cl dxz
72 1.557422 3 C s 25 -1.261714 1 C dxy
280 -1.235824 10 O px 310 1.229486 12 H s
54 -1.122234 2 C dxy 300 -1.116840 11 H s
82 1.090991 3 C dxx 208 -1.068587 7 Cl dxz
Vector 217 Occ=0.000000D+00 E= 2.362702D+00
MO Center= 8.5D-01, 1.7D-01, 6.4D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 10.092611 10 O s 25 -4.257269 1 C dxy
300 -3.991027 11 H s 310 3.942703 12 H s
280 -3.766042 10 O px 54 -3.578309 2 C dxy
217 -3.438114 8 C s 56 -3.201649 2 C dyy
223 -3.189497 8 C py 82 3.153775 3 C dxx
Vector 218 Occ=0.000000D+00 E= 2.393467D+00
MO Center= -2.1D-01, -9.1D-01, 4.7D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 6.930886 10 O s 39 4.286298 2 C s
10 -4.024331 1 C s 310 4.013144 12 H s
56 -3.953996 2 C dyy 236 -3.229264 8 C dxy
35 -2.878161 2 C s 14 2.854198 1 C s
82 2.741528 3 C dxx 54 -2.685085 2 C dxy
Vector 219 Occ=0.000000D+00 E= 2.414756D+00
MO Center= -1.6D+00, -1.9D+00, 6.9D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -5.444058 5 C s 72 5.020881 3 C s
126 -4.630299 5 C s 39 3.149414 2 C s
98 -2.534955 4 C px 236 -2.141350 8 C dxy
70 -1.903172 3 C py 102 -1.899854 4 C px
169 -1.885790 6 C dxx 56 -1.850346 2 C dyy
Vector 220 Occ=0.000000D+00 E= 2.453717D+00
MO Center= 2.9D-01, -1.1D-01, 1.1D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
236 5.783687 8 C dxy 83 5.612215 3 C dxy
10 5.375605 1 C s 300 5.099170 11 H s
25 5.014984 1 C dxy 310 -4.699627 12 H s
56 4.662657 2 C dyy 39 -4.621799 2 C s
35 3.757153 2 C s 27 -3.671623 1 C dyy
Vector 221 Occ=0.000000D+00 E= 2.479772D+00
MO Center= -2.0D+00, -2.3D+00, 1.3D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 1.720683 7 Cl dyz 210 -1.516270 7 Cl dyz
202 0.829393 7 Cl dxz 208 -0.731444 7 Cl dxz
144 -0.610874 5 C dyz 72 -0.578417 3 C s
225 0.578885 8 C s 129 0.477750 5 C pz
159 -0.478913 6 C s 236 0.435950 8 C dxy
Vector 222 Occ=0.000000D+00 E= 2.569637D+00
MO Center= 2.6D+00, -1.5D-01, -3.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 11.663250 9 O s 217 -4.707170 8 C s
223 4.390969 8 C py 252 4.143030 9 O py
39 3.916666 2 C s 225 3.801581 8 C s
251 -3.407644 9 O px 283 -3.138039 10 O s
238 -3.046187 8 C dyy 222 -2.757988 8 C px
Vector 223 Occ=0.000000D+00 E= 2.576515D+00
MO Center= 2.2D+00, 8.8D-01, 1.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.180570 3 C s 14 -4.644674 1 C s
130 -4.219522 5 C s 44 -3.549491 2 C px
221 -3.224207 8 C s 102 -2.339472 4 C px
340 -2.329591 15 H s 196 -2.079434 7 Cl s
235 -1.938679 8 C dxx 238 1.937388 8 C dyy
Vector 224 Occ=0.000000D+00 E= 2.609826D+00
MO Center= -8.4D-01, 1.0D-01, -1.5D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.117973 4 C s 126 -3.078307 5 C s
68 -2.107907 3 C s 72 -2.072684 3 C s
250 1.721927 9 O s 10 -1.584048 1 C s
39 1.576223 2 C s 180 1.452011 7 Cl s
196 1.251007 7 Cl s 169 -1.061373 6 C dxx
Vector 225 Occ=0.000000D+00 E= 2.622152D+00
MO Center= -1.5D+00, -1.7D+00, 9.9D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.247687 5 C s 155 -7.269919 6 C s
10 5.672723 1 C s 180 -4.216207 7 Cl s
39 -4.127186 2 C s 97 -3.939734 4 C s
68 3.906167 3 C s 169 3.681018 6 C dxx
330 -3.396926 14 H s 320 -2.738373 13 H s
Vector 226 Occ=0.000000D+00 E= 2.641583D+00
MO Center= -1.5D+00, -1.8D+00, 5.1D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.809841 4 C s 155 -5.897901 6 C s
127 -5.513011 5 C px 39 -3.445904 2 C s
70 3.268156 3 C py 10 3.201476 1 C s
98 -2.502231 4 C px 126 -2.386644 5 C s
112 2.349076 4 C dxy 223 -2.056569 8 C py
Vector 227 Occ=0.000000D+00 E= 2.718221D+00
MO Center= 1.9D+00, 1.4D+00, 2.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.647486 4 C s 279 -2.377785 10 O s
225 2.197147 8 C s 14 -2.181424 1 C s
159 -2.071954 6 C s 44 -2.019937 2 C px
68 -1.852852 3 C s 126 -1.828507 5 C s
235 1.706824 8 C dxx 222 -1.574162 8 C px
Vector 228 Occ=0.000000D+00 E= 2.769988D+00
MO Center= -1.3D+00, 5.3D-01, 1.5D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.235406 1 C pz 125 -1.177049 5 C pz
5 -0.914933 1 C pz 121 0.854268 5 C pz
221 0.788387 8 C s 72 -0.771650 3 C s
173 -0.739418 6 C dyz 133 -0.585582 5 C pz
129 0.501443 5 C pz 39 -0.449071 2 C s
Vector 229 Occ=0.000000D+00 E= 2.788276D+00
MO Center= -1.2D+00, 4.7D-01, 1.4D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.125611 1 C s 154 -1.357659 6 C pz
72 -1.242836 3 C s 150 0.987428 6 C pz
69 0.859937 3 C px 44 0.849646 2 C px
279 0.829816 10 O s 39 0.822055 2 C s
300 0.825389 11 H s 283 -0.786716 10 O s
Vector 230 Occ=0.000000D+00 E= 2.809461D+00
MO Center= -7.2D-01, 5.5D-01, 7.0D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.669384 11 H s 14 3.282576 1 C s
69 2.957686 3 C px 27 -2.486013 1 C dyy
25 2.452265 1 C dxy 130 -2.252498 5 C s
159 2.152580 6 C s 6 -2.092173 1 C s
141 -1.984158 5 C dxy 225 -1.978197 8 C s
Vector 231 Occ=0.000000D+00 E= 2.840625D+00
MO Center= -8.7D-02, 6.5D-01, 1.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 2.373002 11 H s 320 -2.076887 13 H s
159 2.062491 6 C s 69 1.986313 3 C px
112 -1.947145 4 C dxy 97 1.930710 4 C s
221 -1.858452 8 C s 83 -1.673233 3 C dxy
16 1.616663 1 C py 114 1.616824 4 C dyy
Vector 232 Occ=0.000000D+00 E= 2.865367D+00
MO Center= 2.7D-01, 5.8D-01, -2.7D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.175833 3 C s 14 -2.643714 1 C s
97 1.572683 4 C s 221 -1.527615 8 C s
283 1.306384 10 O s 127 -1.214701 5 C px
300 1.051635 11 H s 320 -1.024470 13 H s
126 -1.000172 5 C s 96 0.989059 4 C pz
Vector 233 Occ=0.000000D+00 E= 2.889780D+00
MO Center= -1.5D-01, 1.6D-01, -2.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 2.367022 5 C dxy 310 2.319891 12 H s
180 -2.219236 7 Cl s 191 -1.899774 7 Cl py
169 -1.843520 6 C dxx 143 1.788146 5 C dyy
41 -1.639905 2 C py 330 1.630960 14 H s
128 -1.319533 5 C py 127 -1.230206 5 C px
Vector 234 Occ=0.000000D+00 E= 2.902224D+00
MO Center= 2.0D-01, 1.8D-01, -1.7D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.695075 5 C s 14 -2.997449 1 C s
141 -2.269676 5 C dxy 132 1.864032 5 C py
180 1.835601 7 Cl s 310 -1.745270 12 H s
191 1.679842 7 Cl py 169 1.612605 6 C dxx
161 1.604208 6 C py 16 1.506100 1 C py
Vector 235 Occ=0.000000D+00 E= 2.991714D+00
MO Center= -9.7D-01, 6.7D-01, 2.0D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 5.385657 14 H s 155 5.051191 6 C s
156 4.649479 6 C px 68 3.897289 3 C s
39 -3.624318 2 C s 69 -3.599937 3 C px
41 3.530244 2 C py 169 -2.947684 6 C dxx
97 -2.867722 4 C s 310 -2.854610 12 H s
Vector 236 Occ=0.000000D+00 E= 3.004842D+00
MO Center= -3.5D-01, -1.2D-01, -2.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.625717 4 C s 320 4.339127 13 H s
99 4.216710 4 C py 10 3.695388 1 C s
39 -3.628458 2 C s 126 -3.512299 5 C s
98 -3.130916 4 C px 310 -2.956962 12 H s
93 -2.913555 4 C s 128 -2.858414 5 C py
Vector 237 Occ=0.000000D+00 E= 3.028875D+00
MO Center= -3.6D-01, 4.1D-01, -1.2D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 3.862792 8 C s 130 3.664611 5 C s
72 -3.501284 3 C s 10 -3.333636 1 C s
159 -3.346436 6 C s 73 -2.761454 3 C px
97 -2.667324 4 C s 102 2.395003 4 C px
320 -2.388115 13 H s 14 -2.305052 1 C s
Vector 238 Occ=0.000000D+00 E= 3.048274D+00
MO Center= -4.1D-01, 5.0D-01, 9.1D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 1.619221 8 C s 283 -1.624784 10 O s
130 1.595830 5 C s 10 1.566585 1 C s
72 -1.352069 3 C s 221 1.207478 8 C s
320 1.173660 13 H s 155 -1.151801 6 C s
97 1.029984 4 C s 68 -0.995130 3 C s
Vector 239 Occ=0.000000D+00 E= 3.087782D+00
MO Center= -3.3D-01, 6.2D-01, 5.0D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.733576 6 C s 126 -1.368928 5 C s
68 1.163595 3 C s 156 1.130157 6 C px
10 -1.123305 1 C s 330 1.112301 14 H s
128 -0.960125 5 C py 320 0.946445 13 H s
11 -0.854419 1 C px 14 -0.835040 1 C s
Vector 240 Occ=0.000000D+00 E= 3.123651D+00
MO Center= -6.5D-01, 5.6D-01, 9.0D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 -0.930190 3 C pz 125 -0.914393 5 C pz
38 0.852376 2 C pz 154 0.836929 6 C pz
28 0.800103 1 C dyz 9 -0.764902 1 C pz
96 0.702153 4 C pz 84 0.674387 3 C dxz
126 0.649975 5 C s 57 -0.645156 2 C dyz
Vector 241 Occ=0.000000D+00 E= 3.146251D+00
MO Center= 8.5D-01, 6.9D-01, 7.3D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 5.955732 10 O s 126 4.371963 5 C s
39 -4.255219 2 C s 225 3.403908 8 C s
97 -3.170800 4 C s 283 -3.119722 10 O s
68 2.533687 3 C s 10 2.351270 1 C s
159 -2.351416 6 C s 320 -2.326402 13 H s
Vector 242 Occ=0.000000D+00 E= 3.169628D+00
MO Center= 1.8D+00, 5.6D-02, -3.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 8.223272 9 O s 97 -5.781949 4 C s
225 2.936444 8 C s 68 2.903171 3 C s
126 2.845686 5 C s 69 -2.771206 3 C px
279 -2.735864 10 O s 254 -2.656454 9 O s
159 -2.466972 6 C s 267 -2.346507 9 O dyy
Vector 243 Occ=0.000000D+00 E= 3.197092D+00
MO Center= -3.1D-01, 2.9D-01, -1.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.119484 5 C s 97 -3.838230 4 C s
69 -3.047270 3 C px 250 -2.930553 9 O s
99 -2.786632 4 C py 10 2.655669 1 C s
300 -2.601149 11 H s 221 2.501971 8 C s
68 2.229021 3 C s 56 -2.019654 2 C dyy
Vector 244 Occ=0.000000D+00 E= 3.210086D+00
MO Center= 5.5D-01, 6.1D-01, 4.3D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.305016 4 C s 72 -3.873707 3 C s
10 -3.566197 1 C s 279 3.204384 10 O s
225 3.020978 8 C s 39 2.727247 2 C s
283 -2.428091 10 O s 155 2.285465 6 C s
159 -2.154048 6 C s 127 -2.142633 5 C px
Vector 245 Occ=0.000000D+00 E= 3.221955D+00
MO Center= 3.6D-03, 2.6D-01, -3.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.201484 6 C s 130 -4.601756 5 C s
39 4.065760 2 C s 68 -3.254402 3 C s
10 -3.236430 1 C s 72 3.251741 3 C s
97 3.094160 4 C s 250 -2.458420 9 O s
132 -2.410132 5 C py 12 2.043021 1 C py
Vector 246 Occ=0.000000D+00 E= 3.259298D+00
MO Center= -2.5D-03, 5.6D-01, -6.3D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.942866 5 C s 72 -2.627088 3 C s
225 2.427449 8 C s 97 -2.163093 4 C s
10 1.963967 1 C s 159 -1.686082 6 C s
14 -1.587981 1 C s 126 -1.417999 5 C s
279 1.353518 10 O s 157 -1.141771 6 C py
Vector 247 Occ=0.000000D+00 E= 3.286856D+00
MO Center= -1.1D-01, 8.4D-01, 1.7D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.438887 3 C s 10 2.719015 1 C s
97 -2.604155 4 C s 279 2.005281 10 O s
130 1.901876 5 C s 126 -1.707337 5 C s
155 -1.424798 6 C s 310 -1.273881 12 H s
99 -1.237607 4 C py 41 1.180379 2 C py
Vector 248 Occ=0.000000D+00 E= 3.296713D+00
MO Center= -1.7D-01, 2.7D-01, -3.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.300585 1 C s 126 -2.040763 5 C s
279 1.784412 10 O s 130 1.607639 5 C s
97 -1.471973 4 C s 157 -1.386079 6 C py
72 -1.359470 3 C s 250 -1.342670 9 O s
310 -1.128338 12 H s 68 1.018981 3 C s
Vector 249 Occ=0.000000D+00 E= 3.316905D+00
MO Center= -2.5D-01, 4.7D-01, -2.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.250426 1 C s 97 -2.969451 4 C s
68 2.761661 3 C s 72 2.068965 3 C s
221 -1.851041 8 C s 250 -1.810921 9 O s
16 1.637371 1 C py 43 -1.550483 2 C s
225 -1.525718 8 C s 14 -1.457413 1 C s
Vector 250 Occ=0.000000D+00 E= 3.335218D+00
MO Center= -7.1D-01, 5.4D-01, 2.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.547775 4 C s 10 -3.125115 1 C s
39 -2.934311 2 C s 70 2.589463 3 C py
14 2.162608 1 C s 16 -1.813005 1 C py
279 1.584031 10 O s 68 1.564883 3 C s
40 -1.511139 2 C px 170 -1.476704 6 C dxy
Vector 251 Occ=0.000000D+00 E= 3.341180D+00
MO Center= -7.3D-01, 7.4D-01, 4.7D-04, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -5.957308 3 C s 10 5.888769 1 C s
97 -5.741794 4 C s 130 5.689740 5 C s
155 -4.471869 6 C s 68 3.036512 3 C s
156 -2.940519 6 C px 15 2.493083 1 C px
128 2.276540 5 C py 70 -2.237135 3 C py
Vector 252 Occ=0.000000D+00 E= 3.350921D+00
MO Center= -4.0D-01, 5.3D-01, -1.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.349797 1 C s 39 -6.199440 2 C s
72 4.565573 3 C s 126 4.444803 5 C s
68 -4.418371 3 C s 97 -3.961413 4 C s
330 -3.135028 14 H s 11 2.908267 1 C px
40 2.359769 2 C px 6 -2.285409 1 C s
Vector 253 Occ=0.000000D+00 E= 3.367361D+00
MO Center= 2.1D-01, 5.9D-01, -1.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.424249 2 C s 68 -7.310825 3 C s
155 6.195975 6 C s 10 -5.650951 1 C s
72 -5.562447 3 C s 126 -4.245266 5 C s
41 -3.284612 2 C py 97 3.264352 4 C s
12 2.819142 1 C py 99 2.677063 4 C py
Vector 254 Occ=0.000000D+00 E= 3.396427D+00
MO Center= -5.4D-01, 7.4D-01, -1.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.033707 3 C s 39 -2.844191 2 C s
41 2.532972 2 C py 130 -2.542593 5 C s
69 -2.386129 3 C px 160 2.387803 6 C px
68 2.323328 3 C s 330 1.963942 14 H s
156 1.818618 6 C px 70 1.803898 3 C py
Vector 255 Occ=0.000000D+00 E= 3.406996D+00
MO Center= -1.5D-01, 3.0D-01, -6.6D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -8.757260 2 C s 155 -8.628552 6 C s
10 8.545967 1 C s 68 6.875202 3 C s
12 -4.538766 1 C py 156 -4.525276 6 C px
126 4.359394 5 C s 221 -4.121701 8 C s
70 3.746115 3 C py 11 3.021977 1 C px
Vector 256 Occ=0.000000D+00 E= 3.430181D+00
MO Center= 2.2D-01, 2.9D-01, 1.5D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.278438 5 C s 279 -6.023533 10 O s
155 -5.561096 6 C s 97 -5.377540 4 C s
68 4.095085 3 C s 250 4.036917 9 O s
10 3.819050 1 C s 99 -3.381883 4 C py
128 3.332870 5 C py 223 3.123969 8 C py
Vector 257 Occ=0.000000D+00 E= 3.438190D+00
MO Center= 6.2D-01, 7.0D-01, -2.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.749357 4 C s 126 -3.393564 5 C s
39 -2.800114 2 C s 70 2.163307 3 C py
279 2.147051 10 O s 72 -1.849833 3 C s
99 1.474571 4 C py 10 1.393349 1 C s
128 -1.374376 5 C py 237 -1.313471 8 C dxz
Vector 258 Occ=0.000000D+00 E= 3.450952D+00
MO Center= 2.5D-02, 6.1D-01, -6.1D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.501258 1 C s 279 2.186851 10 O s
25 -1.958062 1 C dxy 69 1.748429 3 C px
221 -1.729870 8 C s 99 1.566795 4 C py
54 -1.558189 2 C dxy 130 -1.528919 5 C s
10 -1.350928 1 C s 70 1.321267 3 C py
Vector 259 Occ=0.000000D+00 E= 3.475462D+00
MO Center= -2.3D-01, 1.0D+00, -4.0D-04, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.683287 3 C s 97 -4.643663 4 C s
14 4.558451 1 C s 126 4.449479 5 C s
155 -4.152086 6 C s 72 -3.760090 3 C s
12 -3.540513 1 C py 10 3.222618 1 C s
156 -3.182682 6 C px 70 -2.888656 3 C py
Vector 260 Occ=0.000000D+00 E= 3.501903D+00
MO Center= -4.1D-01, 4.7D-01, 6.3D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.346494 3 C s 155 -6.512807 6 C s
130 -6.155049 5 C s 10 6.111619 1 C s
68 4.606750 3 C s 126 4.459256 5 C s
41 3.531871 2 C py 225 -3.487734 8 C s
97 -3.269441 4 C s 12 -3.033281 1 C py
Vector 261 Occ=0.000000D+00 E= 3.533187D+00
MO Center= 8.1D-02, 3.8D-01, -3.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.417179 5 C s 221 -6.286549 8 C s
155 -5.781041 6 C s 68 4.325462 3 C s
128 3.284848 5 C py 97 -3.211431 4 C s
98 2.408195 4 C px 156 -2.408635 6 C px
310 -2.168145 12 H s 10 2.123447 1 C s
Vector 262 Occ=0.000000D+00 E= 3.543937D+00
MO Center= -8.1D-01, 8.5D-01, 2.2D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.869971 3 C s 221 1.780870 8 C s
279 -1.608736 10 O s 10 1.578285 1 C s
130 -1.480192 5 C s 225 -1.409831 8 C s
39 -1.173913 2 C s 54 -1.162994 2 C dxy
69 -1.118407 3 C px 40 1.071835 2 C px
Vector 263 Occ=0.000000D+00 E= 3.556409D+00
MO Center= -6.5D-01, 4.2D-01, 1.5D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.545442 2 C s 69 2.458925 3 C px
97 2.252842 4 C s 10 -1.971838 1 C s
250 -1.765828 9 O s 221 -1.637826 8 C s
279 1.502473 10 O s 223 -1.365977 8 C py
222 1.300808 8 C px 68 -1.278162 3 C s
Vector 264 Occ=0.000000D+00 E= 3.566185D+00
MO Center= -7.1D-02, 6.5D-01, 1.4D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.689376 3 C s 97 -3.078047 4 C s
10 2.684484 1 C s 68 2.452136 3 C s
130 -2.434358 5 C s 69 -2.184670 3 C px
279 -2.029650 10 O s 40 1.720052 2 C px
45 1.723761 2 C py 39 -1.707334 2 C s
Vector 265 Occ=0.000000D+00 E= 3.578616D+00
MO Center= -4.1D-01, 3.9D-01, 7.8D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.838136 4 C s 68 -4.020966 3 C s
39 2.506301 2 C s 99 2.467450 4 C py
69 2.428799 3 C px 330 2.289083 14 H s
320 1.760163 13 H s 250 -1.692033 9 O s
159 1.671145 6 C s 73 1.633436 3 C px
Vector 266 Occ=0.000000D+00 E= 3.605300D+00
MO Center= -2.9D-01, 1.7D-01, 7.3D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.779416 2 C s 68 -3.690474 3 C s
69 3.498084 3 C px 10 -3.092345 1 C s
97 3.062752 4 C s 126 -2.474298 5 C s
221 -2.121200 8 C s 41 -1.882513 2 C py
99 1.832151 4 C py 330 1.780661 14 H s
Vector 267 Occ=0.000000D+00 E= 3.609725D+00
MO Center= 1.9D-01, 8.7D-01, -1.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.604090 2 C s 68 -8.706586 3 C s
126 -8.705938 5 C s 10 -8.231600 1 C s
97 7.347675 4 C s 69 7.193902 3 C px
155 6.930963 6 C s 41 -4.752501 2 C py
300 -4.573140 11 H s 221 -4.425677 8 C s
Vector 268 Occ=0.000000D+00 E= 3.653318D+00
MO Center= 1.0D+00, 6.4D-01, -2.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.537975 3 C s 225 -4.527748 8 C s
10 -4.321317 1 C s 69 4.268696 3 C px
155 4.108132 6 C s 39 3.826670 2 C s
159 3.715378 6 C s 130 -3.378378 5 C s
222 3.265930 8 C px 126 -3.039111 5 C s
Vector 269 Occ=0.000000D+00 E= 3.683099D+00
MO Center= -4.5D-01, 5.5D-01, 4.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.247486 6 C s 126 -3.327447 5 C s
221 -3.302966 8 C s 225 2.771977 8 C s
69 2.417343 3 C px 10 -2.348256 1 C s
14 -2.092573 1 C s 53 -2.090992 2 C dxx
127 2.019881 5 C px 159 -2.016632 6 C s
Vector 270 Occ=0.000000D+00 E= 3.695527D+00
MO Center= -1.4D-01, 4.0D-01, -3.1D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -3.974877 6 C s 10 3.787803 1 C s
39 -3.794593 2 C s 69 -3.047556 3 C px
126 2.850024 5 C s 84 2.073400 3 C dxz
320 -2.067760 13 H s 93 1.913340 4 C s
111 1.723174 4 C dxx 98 1.695164 4 C px
Vector 271 Occ=0.000000D+00 E= 3.728896D+00
MO Center= -1.5D-01, 7.4D-01, 3.7D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 3.160182 8 C s 159 -2.513859 6 C s
69 2.070710 3 C px 43 1.859905 2 C s
130 -1.822246 5 C s 15 -1.761167 1 C px
11 1.455329 1 C px 99 1.324587 4 C py
161 -1.316446 6 C py 16 -1.306539 1 C py
Vector 272 Occ=0.000000D+00 E= 3.735831D+00
MO Center= -7.8D-01, 7.2D-01, 2.3D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -7.781070 3 C s 39 7.327061 2 C s
155 7.347065 6 C s 97 6.798093 4 C s
126 -6.490661 5 C s 10 -5.677807 1 C s
14 -5.089823 1 C s 41 -4.652099 2 C py
69 3.917941 3 C px 128 -3.532074 5 C py
Vector 273 Occ=0.000000D+00 E= 3.759396D+00
MO Center= 3.2D-01, 5.8D-01, -4.5D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 4.185496 3 C py 279 3.638025 10 O s
250 -3.454620 9 O s 97 3.274010 4 C s
310 3.051774 12 H s 39 -2.886193 2 C s
300 -2.889102 11 H s 56 -2.606938 2 C dyy
35 -2.367203 2 C s 14 2.158318 1 C s
Vector 274 Occ=0.000000D+00 E= 3.782684D+00
MO Center= 7.0D-01, 4.8D-01, -2.8D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.670256 1 C s 72 -3.627229 3 C s
44 2.873544 2 C px 68 2.791479 3 C s
221 -2.672031 8 C s 225 -2.571021 8 C s
56 -2.390859 2 C dyy 159 2.199380 6 C s
35 -1.874022 2 C s 83 -1.817596 3 C dxy
Vector 275 Occ=0.000000D+00 E= 3.812487D+00
MO Center= 1.8D+00, 2.0D+00, 5.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 3.554098 3 C px 155 3.532894 6 C s
39 3.286638 2 C s 97 3.058513 4 C s
126 -3.067048 5 C s 10 -2.825157 1 C s
41 -2.624185 2 C py 68 -2.338087 3 C s
221 -1.724578 8 C s 99 1.551067 4 C py
Vector 276 Occ=0.000000D+00 E= 3.882565D+00
MO Center= 2.2D-01, 6.0D-01, 2.5D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 13.831868 4 C s 126 -13.319841 5 C s
155 10.612317 6 C s 68 -10.186806 3 C s
10 -9.150062 1 C s 25 7.670098 1 C dxy
39 7.407902 2 C s 54 5.537491 2 C dxy
156 5.092055 6 C px 300 4.718151 11 H s
Vector 277 Occ=0.000000D+00 E= 3.932045D+00
MO Center= -1.4D+00, 1.4D+00, 2.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.945429 3 C s 126 6.825126 5 C s
97 -6.155356 4 C s 39 -5.727325 2 C s
155 -5.095625 6 C s 10 4.267919 1 C s
25 -3.771299 1 C dxy 54 -3.039107 2 C dxy
69 -2.320353 3 C px 156 -2.212471 6 C px
Vector 278 Occ=0.000000D+00 E= 3.942311D+00
MO Center= 3.4D-01, 7.3D-01, -2.7D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.721482 2 C s 68 -9.648673 3 C s
126 -7.962846 5 C s 155 6.165504 6 C s
97 5.339379 4 C s 10 -5.280232 1 C s
25 4.600521 1 C dxy 41 -3.915713 2 C py
112 -3.648771 4 C dxy 70 -3.341091 3 C py
Vector 279 Occ=0.000000D+00 E= 3.952270D+00
MO Center= -4.4D-01, 6.6D-01, 2.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -7.558653 5 C s 97 7.447854 4 C s
68 -6.143537 3 C s 155 4.849393 6 C s
10 -4.720722 1 C s 39 4.458896 2 C s
54 4.457442 2 C dxy 83 -3.964336 3 C dxy
25 3.607540 1 C dxy 99 3.313225 4 C py
Vector 280 Occ=0.000000D+00 E= 3.980116D+00
MO Center= -1.2D+00, 3.5D-01, 2.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.892668 3 C s 39 -1.579151 2 C s
126 1.579171 5 C s 221 -1.393457 8 C s
83 1.363325 3 C dxy 97 -1.261303 4 C s
10 1.139707 1 C s 14 1.052903 1 C s
225 -0.896982 8 C s 25 -0.886571 1 C dxy
Vector 281 Occ=0.000000D+00 E= 3.986524D+00
MO Center= 3.6D-01, 1.1D-01, -4.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.056325 2 C s 130 -1.592316 5 C s
10 -1.401970 1 C s 83 -1.211423 3 C dxy
72 1.200509 3 C s 126 -1.124446 5 C s
68 -1.045399 3 C s 325 -0.857603 13 H pz
221 0.830820 8 C s 40 -0.826542 2 C px
Vector 282 Occ=0.000000D+00 E= 3.998085D+00
MO Center= -7.9D-01, 1.6D+00, -3.5D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -1.114914 8 C s 83 1.054317 3 C dxy
56 0.844851 2 C dyy 315 -0.717987 12 H pz
318 0.688999 12 H pz 305 0.680699 11 H pz
308 -0.667221 11 H pz 57 -0.636860 2 C dyz
196 -0.634436 7 Cl s 155 0.628300 6 C s
Vector 283 Occ=0.000000D+00 E= 4.039814D+00
MO Center= -2.2D-01, 6.7D-01, 7.4D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.333847 3 C s 39 -3.898989 2 C s
155 3.510106 6 C s 97 -3.427750 4 C s
54 3.169164 2 C dxy 72 -3.122423 3 C s
225 2.675261 8 C s 151 -2.424667 6 C s
112 -2.392016 4 C dxy 310 -2.210411 12 H s
Vector 284 Occ=0.000000D+00 E= 4.073724D+00
MO Center= 1.3D-02, 8.7D-01, 9.8D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.167374 4 C s 320 3.483523 13 H s
112 3.404011 4 C dxy 68 -3.371613 3 C s
82 3.304322 3 C dxx 14 -3.285870 1 C s
114 -3.094830 4 C dyy 93 -3.071763 4 C s
83 2.816861 3 C dxy 72 2.375641 3 C s
Vector 285 Occ=0.000000D+00 E= 4.083815D+00
MO Center= -6.2D-01, 1.1D+00, 5.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -11.033833 6 C s 97 -10.965040 4 C s
10 10.909326 1 C s 126 10.172219 5 C s
68 8.124500 3 C s 39 -4.742799 2 C s
300 4.723051 11 H s 6 -4.510660 1 C s
156 -3.840055 6 C px 27 -3.688435 1 C dyy
Vector 286 Occ=0.000000D+00 E= 4.098459D+00
MO Center= -8.0D-02, 3.7D-01, 2.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -7.453604 3 C s 39 6.959168 2 C s
155 6.904383 6 C s 10 -6.020598 1 C s
169 -5.677736 6 C dxx 330 5.197186 14 H s
151 -4.060200 6 C s 300 -3.572114 11 H s
56 -3.527847 2 C dyy 27 3.383070 1 C dyy
Vector 287 Occ=0.000000D+00 E= 4.115609D+00
MO Center= -3.3D-01, 9.6D-01, 1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.944756 2 C s 10 -6.958551 1 C s
310 4.611264 12 H s 35 -3.839226 2 C s
56 -3.574306 2 C dyy 330 -3.234206 14 H s
155 3.012472 6 C s 72 -2.924663 3 C s
41 -2.815883 2 C py 169 2.620928 6 C dxx
Vector 288 Occ=0.000000D+00 E= 4.151437D+00
MO Center= -5.8D-01, 7.4D-01, 7.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.838865 5 C s 93 4.219354 4 C s
320 -4.078962 13 H s 82 -3.767570 3 C dxx
114 3.729128 4 C dyy 155 -3.703831 6 C s
111 3.599181 4 C dxx 35 3.511139 2 C s
122 -3.406457 5 C s 56 3.338465 2 C dyy
Vector 289 Occ=0.000000D+00 E= 4.175608D+00
MO Center= 5.3D-01, 6.8D-01, 1.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.380743 1 C s 39 -5.271754 2 C s
72 4.598930 3 C s 70 3.751207 3 C py
126 3.757622 5 C s 82 3.663603 3 C dxx
98 3.536017 4 C px 155 -2.999416 6 C s
112 2.439398 4 C dxy 99 2.286260 4 C py
Vector 290 Occ=0.000000D+00 E= 4.194504D+00
MO Center= 2.6D-01, 9.8D-01, 1.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.814732 3 C s 169 -3.637676 6 C dxx
330 3.563303 14 H s 155 -2.682433 6 C s
14 -2.611228 1 C s 39 2.571122 2 C s
141 2.356814 5 C dxy 143 1.991456 5 C dyy
159 1.898414 6 C s 300 -1.878178 11 H s
Vector 291 Occ=0.000000D+00 E= 4.220955D+00
MO Center= 1.3D+00, 1.5D+00, 3.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.682499 3 C s 130 -4.938577 5 C s
6 -2.712065 1 C s 68 -2.583878 3 C s
93 2.507586 4 C s 126 2.486698 5 C s
310 -2.496554 12 H s 320 -2.490831 13 H s
114 2.461692 4 C dyy 112 -2.301137 4 C dxy
Vector 292 Occ=0.000000D+00 E= 4.280810D+00
MO Center= -2.0D+00, 7.1D-01, 6.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 5.585262 6 C py 12 4.000819 1 C py
126 3.762664 5 C s 11 3.716645 1 C px
127 -3.479573 5 C px 40 3.297003 2 C px
128 3.258385 5 C py 10 -2.933080 1 C s
70 -2.819127 3 C py 99 -2.785376 4 C py
Vector 293 Occ=0.000000D+00 E= 4.318032D+00
MO Center= -2.3D-01, 1.3D+00, 2.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.030402 1 C s 39 -5.089860 2 C s
25 -4.740998 1 C dxy 130 4.186646 5 C s
40 3.601469 2 C px 54 -3.472626 2 C dxy
11 3.384101 1 C px 225 3.168460 8 C s
72 -2.991301 3 C s 172 2.904770 6 C dyy
Vector 294 Occ=0.000000D+00 E= 4.359760D+00
MO Center= -1.4D-01, 1.3D+00, 6.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.388770 2 C s 310 -5.181058 12 H s
25 5.102471 1 C dxy 300 4.791041 11 H s
54 4.723215 2 C dxy 68 -4.391494 3 C s
130 -4.224786 5 C s 14 4.032109 1 C s
56 3.829168 2 C dyy 70 -3.571799 3 C py
Vector 295 Occ=0.000000D+00 E= 4.396983D+00
MO Center= -1.3D-01, -2.4D-02, -2.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 7.225790 3 C py 40 -5.775200 2 C px
98 5.347491 4 C px 127 5.336734 5 C px
157 -4.740030 6 C py 99 4.173080 4 C py
11 -3.929585 1 C px 68 -2.793872 3 C s
126 2.800672 5 C s 72 -2.707677 3 C s
Vector 296 Occ=0.000000D+00 E= 4.478288D+00
MO Center= -2.1D-01, 1.6D-01, -1.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.500803 1 C s 85 4.477589 3 C dyy
172 -4.308769 6 C dyy 112 -3.916779 4 C dxy
141 -3.919574 5 C dxy 53 -3.859905 2 C dxx
35 -3.777518 2 C s 64 3.792030 3 C s
24 3.567873 1 C dxx 140 3.474603 5 C dxx
Vector 297 Occ=0.000000D+00 E= 4.540448D+00
MO Center= -7.6D-02, 4.5D-01, -7.4D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -7.932214 3 C s 39 7.337387 2 C s
97 6.829641 4 C s 112 -6.329249 4 C dxy
330 5.772433 14 H s 72 5.071510 3 C s
85 4.836045 3 C dyy 169 -4.752685 6 C dxx
300 -4.228261 11 H s 221 -4.110543 8 C s
Vector 298 Occ=0.000000D+00 E= 4.601688D+00
MO Center= -1.8D+00, -1.9D+00, 1.5D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 11.738758 7 Cl s 196 -8.491876 7 Cl s
155 6.631035 6 C s 179 6.333420 7 Cl s
97 5.884696 4 C s 126 -5.871547 5 C s
68 -4.808360 3 C s 206 -4.501402 7 Cl dxx
209 -4.479755 7 Cl dyy 211 -4.419525 7 Cl dzz
Vector 299 Occ=0.000000D+00 E= 4.676027D+00
MO Center= -9.4D-01, 1.2D+00, 1.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.865871 2 C s 320 2.659760 13 H s
155 2.062872 6 C s 10 2.012555 1 C s
300 -1.928217 11 H s 112 1.845130 4 C dxy
72 -1.828731 3 C s 97 -1.800865 4 C s
126 -1.683962 5 C s 301 -1.611422 11 H s
Vector 300 Occ=0.000000D+00 E= 4.807827D+00
MO Center= -5.0D-01, 3.6D-01, -3.4D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.980397 7 Cl s 68 2.931202 3 C s
155 -2.698762 6 C s 310 -2.671902 12 H s
72 2.458699 3 C s 330 2.370252 14 H s
112 2.233064 4 C dxy 56 1.998523 2 C dyy
169 -1.957335 6 C dxx 130 -1.816773 5 C s
Vector 301 Occ=0.000000D+00 E= 4.927986D+00
MO Center= -4.7D-01, 6.1D-01, -1.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.404657 4 C dxy 225 -2.317528 8 C s
97 -2.199007 4 C s 320 2.145432 13 H s
25 -2.001645 1 C dxy 155 -1.935245 6 C s
73 1.899750 3 C px 180 1.860309 7 Cl s
10 1.654993 1 C s 141 1.648505 5 C dxy
Vector 302 Occ=0.000000D+00 E= 5.011445D+00
MO Center= 2.7D+00, 1.7D+00, 3.2D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.951409 3 C s 14 -5.300839 1 C s
44 -3.143496 2 C px 130 -2.551465 5 C s
103 -1.762891 4 C py 131 -1.729747 5 C px
102 -1.675569 4 C px 15 -1.634229 1 C px
278 -1.359434 10 O pz 68 -1.164662 3 C s
Vector 303 Occ=0.000000D+00 E= 5.058261D+00
MO Center= 1.8D+00, -2.1D-01, -3.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.254952 5 C s 72 -2.639806 3 C s
102 2.041532 4 C px 39 1.470536 2 C s
10 -1.319026 1 C s 249 -1.207593 9 O pz
155 0.995886 6 C s 245 0.967881 9 O pz
70 -0.945403 3 C py 73 -0.947012 3 C px
Vector 304 Occ=0.000000D+00 E= 5.080100D+00
MO Center= -1.5D-01, 6.0D-02, -1.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.377918 3 C s 130 -2.618301 5 C s
14 -2.427711 1 C s 225 -2.035777 8 C s
221 -2.016501 8 C s 160 1.997632 6 C px
151 -1.668680 6 C s 152 -1.467346 6 C px
131 -1.390869 5 C px 123 -1.343041 5 C px
Vector 305 Occ=0.000000D+00 E= 5.090290D+00
MO Center= 3.1D-01, 5.1D-01, -3.6D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.893741 3 C s 130 -2.862239 5 C s
83 2.289019 3 C dxy 132 -1.794551 5 C py
45 1.718780 2 C py 35 1.605804 2 C s
66 -1.586939 3 C py 95 -1.545842 4 C py
37 -1.448271 2 C py 102 -1.427088 4 C px
Vector 306 Occ=0.000000D+00 E= 5.167669D+00
MO Center= -1.2D+00, 1.6D+00, 1.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 4.559505 1 C dxy 169 3.844655 6 C dxx
54 3.825184 2 C dxy 300 3.611832 11 H s
27 -3.362887 1 C dyy 330 -2.974827 14 H s
6 -2.925821 1 C s 97 2.935994 4 C s
56 2.892044 2 C dyy 310 -2.810403 12 H s
Vector 307 Occ=0.000000D+00 E= 5.267130D+00
MO Center= 3.1D-02, 2.9D-01, -8.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.602475 5 C s 170 -2.339703 6 C dxy
153 -2.306105 6 C py 123 2.283014 5 C px
94 2.103795 4 C px 66 2.082852 3 C py
36 -1.910523 2 C px 72 -1.902415 3 C s
7 -1.816435 1 C px 54 1.692105 2 C dxy
Vector 308 Occ=0.000000D+00 E= 5.312811D+00
MO Center= 1.8D+00, 1.1D-01, -2.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 4.190826 3 C dxy 130 2.426950 5 C s
56 2.291234 2 C dyy 72 -2.229108 3 C s
222 1.913643 8 C px 236 1.902309 8 C dxy
69 1.889608 3 C px 66 -1.835900 3 C py
36 1.661225 2 C px 68 1.616763 3 C s
Vector 309 Occ=0.000000D+00 E= 5.614622D+00
MO Center= 2.6D+00, 1.5D+00, 2.9D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.802272 3 C s 276 1.796309 10 O px
130 -1.693163 5 C s 221 -1.699406 8 C s
250 -1.578102 9 O s 238 1.443943 8 C dyy
85 -1.414967 3 C dyy 68 1.363371 3 C s
222 1.305863 8 C px 223 -1.211023 8 C py
Vector 310 Occ=0.000000D+00 E= 6.025195D+00
MO Center= 2.6D+00, 1.2D+00, 1.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.927660 3 C s 14 -1.918940 1 C s
218 1.664627 8 C px 112 1.606721 4 C dxy
221 -1.485120 8 C s 85 -1.456432 3 C dyy
277 1.437026 10 O py 82 1.351740 3 C dxx
54 -1.330053 2 C dxy 39 -1.288712 2 C s
Vector 311 Occ=0.000000D+00 E= 6.373339D+00
MO Center= 2.7D+00, 3.8D-01, -1.9D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
236 2.541284 8 C dxy 219 2.429458 8 C py
97 2.369972 4 C s 248 1.716302 9 O py
217 -1.646742 8 C s 250 1.367683 9 O s
70 1.255101 3 C py 85 1.169071 3 C dyy
93 -1.150458 4 C s 265 -1.146126 9 O dxy
Vector 312 Occ=0.000000D+00 E= 6.784742D+00
MO Center= 2.9D+00, 9.3D-02, -3.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 -1.377563 9 O dxz 70 1.347045 3 C py
39 -1.107297 2 C s 262 -0.814138 9 O dyz
266 0.709049 9 O dxz 98 0.666347 4 C px
130 0.598566 5 C s 291 -0.573795 10 O dyz
14 -0.563860 1 C s 97 0.545471 4 C s
Vector 313 Occ=0.000000D+00 E= 6.862016D+00
MO Center= 2.8D+00, 1.4D+00, 2.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
289 1.514051 10 O dxz 70 -1.185902 3 C py
97 -0.993848 4 C s 40 0.910404 2 C px
295 -0.875006 10 O dxz 39 0.853492 2 C s
288 -0.818198 10 O dxy 130 -0.623661 5 C s
14 0.572715 1 C s 294 0.556549 10 O dxy
Vector 314 Occ=0.000000D+00 E= 6.882360D+00
MO Center= 2.9D+00, -1.9D-01, -4.3D-01, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.254026 3 C s 14 -1.244197 1 C s
236 -1.214565 8 C dxy 259 -1.158434 9 O dxy
127 -1.014225 5 C px 126 -0.987985 5 C s
223 -0.992219 8 C py 279 0.936922 10 O s
97 0.869454 4 C s 250 -0.872675 9 O s
Vector 315 Occ=0.000000D+00 E= 6.972909D+00
MO Center= 2.8D+00, 1.3D+00, 1.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 1.108876 10 O dyz 97 -0.912468 4 C s
70 -0.816531 3 C py 297 -0.777305 10 O dyz
72 -0.773380 3 C s 290 -0.701638 10 O dyy
54 -0.662717 2 C dxy 225 0.653914 8 C s
292 0.655783 10 O dzz 159 -0.590597 6 C s
Vector 316 Occ=0.000000D+00 E= 7.083634D+00
MO Center= 2.9D+00, 3.0D-02, -3.4D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 -1.013194 9 O dyz 260 1.004754 9 O dxz
72 -0.817407 3 C s 268 0.808017 9 O dyz
266 -0.783381 9 O dxz 85 0.752441 3 C dyy
289 -0.671454 10 O dxz 239 0.615767 8 C dyz
69 -0.592484 3 C px 112 -0.590906 4 C dxy
Vector 317 Occ=0.000000D+00 E= 7.176633D+00
MO Center= 2.8D+00, 1.1D+00, 1.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 3.144528 10 O s 236 2.190086 8 C dxy
223 -1.843637 8 C py 83 1.711521 3 C dxy
280 -1.442539 10 O px 217 -1.091458 8 C s
254 -1.051231 9 O s 340 -1.056363 15 H s
250 -0.995829 9 O s 298 -0.933753 10 O dzz
Vector 318 Occ=0.000000D+00 E= 7.232643D+00
MO Center= 2.9D+00, 5.6D-01, -1.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.450948 9 O s 279 -2.622814 10 O s
223 1.914823 8 C py 236 1.889672 8 C dxy
83 1.504136 3 C dxy 252 1.355017 9 O py
221 1.091620 8 C s 283 -1.001743 10 O s
235 -0.987205 8 C dxx 291 0.956961 10 O dyz
Vector 319 Occ=0.000000D+00 E= 7.307821D+00
MO Center= 2.9D+00, 5.3D-01, -1.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 3.478890 10 O s 250 2.505993 9 O s
72 -2.427280 3 C s 238 -2.106782 8 C dyy
340 -1.894495 15 H s 14 1.793347 1 C s
280 -1.743297 10 O px 69 1.571351 3 C px
283 -1.432342 10 O s 251 -1.405438 9 O px
Vector 320 Occ=0.000000D+00 E= 7.394267D+00
MO Center= 2.9D+00, 1.0D+00, 5.4D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.681730 9 O s 279 2.884415 10 O s
235 -2.793409 8 C dxx 68 -2.713392 3 C s
225 2.645477 8 C s 39 2.524420 2 C s
217 -2.434112 8 C s 238 -2.010239 8 C dyy
281 -1.851526 10 O py 159 -1.834481 6 C s
Vector 321 Occ=0.000000D+00 E= 7.486156D+00
MO Center= 2.9D+00, 1.4D+00, 2.1D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 1.800004 15 H s 294 1.643192 10 O dxy
130 1.549093 5 C s 279 -1.541041 10 O s
225 1.520600 8 C s 288 -1.502481 10 O dxy
72 -1.446560 3 C s 222 -1.422179 8 C px
159 -1.343432 6 C s 69 -1.247550 3 C px
Vector 322 Occ=0.000000D+00 E= 8.530726D+00
MO Center= -8.3D-01, 3.1D-01, 5.1D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.374742 5 C s 151 3.174645 6 C s
93 2.997122 4 C s 35 2.826233 2 C s
6 2.755994 1 C s 155 2.574027 6 C s
97 2.380994 4 C s 64 2.331591 3 C s
126 2.298735 5 C s 196 -2.193377 7 Cl s
Vector 323 Occ=0.000000D+00 E= 8.662306D+00
MO Center= -6.6D-01, 5.7D-01, 2.0D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -4.037500 5 C s 35 3.998369 2 C s
126 -3.256860 5 C s 6 3.136425 1 C s
39 2.898033 2 C s 10 2.506678 1 C s
93 -2.317433 4 C s 97 -1.931727 4 C s
52 -1.817413 2 C dzz 50 -1.805615 2 C dyy
Vector 324 Occ=0.000000D+00 E= 8.680896D+00
MO Center= -4.7D-01, 4.4D-01, -2.3D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.269395 3 C s 151 -3.521458 6 C s
68 3.401562 3 C s 93 3.146047 4 C s
155 -3.122736 6 C s 6 -2.674656 1 C s
72 -2.425291 3 C s 81 -1.955662 3 C dzz
76 -1.930452 3 C dxx 79 -1.919327 3 C dyy
Vector 325 Occ=0.000000D+00 E= 8.839016D+00
MO Center= 2.1D+00, 5.6D-01, -9.7D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 8.083986 8 C s 72 -5.857645 3 C s
217 5.669881 8 C s 130 3.215366 5 C s
232 -3.075172 8 C dyy 229 -3.034593 8 C dxx
234 -3.049158 8 C dzz 238 -3.034129 8 C dyy
240 -2.769775 8 C dzz 225 2.740384 8 C s
Vector 326 Occ=0.000000D+00 E= 8.909619D+00
MO Center= -7.1D-01, 4.2D-01, 4.2D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -7.138230 5 C s 72 6.726253 3 C s
39 5.577706 2 C s 126 5.188606 5 C s
225 -4.900053 8 C s 155 -4.366449 6 C s
68 -3.412074 3 C s 122 3.224696 5 C s
159 3.145366 6 C s 35 2.996330 2 C s
Vector 327 Occ=0.000000D+00 E= 8.919075D+00
MO Center= -7.2D-01, 5.3D-01, 2.5D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -7.135306 3 C s 14 6.876090 1 C s
10 -5.773472 1 C s 97 -5.244743 4 C s
155 4.734925 6 C s 68 4.142152 3 C s
6 -3.087970 1 C s 93 -2.924805 4 C s
151 2.501594 6 C s 64 2.344261 3 C s
Vector 328 Occ=0.000000D+00 E= 9.025611D+00
MO Center= -4.1D-01, 5.6D-01, -4.7D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.235703 3 C s 39 -6.733520 2 C s
97 -6.498740 4 C s 10 6.339470 1 C s
126 5.921933 5 C s 155 -5.639908 6 C s
35 -2.500528 2 C s 64 2.377051 3 C s
6 2.351249 1 C s 93 -2.340976 4 C s
Vector 329 Occ=0.000000D+00 E= 1.434548D+01
MO Center= -2.0D+00, -2.4D+00, 1.6D-02, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 5.536896 7 Cl s 179 4.867066 7 Cl s
196 -3.801514 7 Cl s 177 -3.142988 7 Cl s
200 -2.657785 7 Cl dxx 203 -2.659022 7 Cl dyy
205 -2.659853 7 Cl dzz 206 -2.169149 7 Cl dxx
209 -2.155159 7 Cl dyy 211 -2.160510 7 Cl dzz
Vector 330 Occ=0.000000D+00 E= 1.762554D+01
MO Center= 2.9D+00, 1.1D+00, 9.1D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.499638 10 O s 279 4.623226 10 O s
72 -4.401227 3 C s 246 4.402794 9 O s
250 3.373226 9 O s 225 3.039238 8 C s
287 -2.739676 10 O dxx 292 -2.744512 10 O dzz
290 -2.730211 10 O dyy 130 2.673429 5 C s
Vector 331 Occ=0.000000D+00 E= 1.786120D+01
MO Center= 2.9D+00, 3.3D-01, -2.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.248441 9 O s 250 6.226064 9 O s
279 -4.259135 10 O s 275 -4.222871 10 O s
258 -2.751100 9 O dxx 261 -2.748455 9 O dyy
263 -2.751084 9 O dzz 269 -2.350384 9 O dzz
264 -2.333134 9 O dxx 267 -2.298150 9 O dyy
Vector 332 Occ=0.000000D+00 E= 2.586246D+01
MO Center= -2.0D+00, -2.3D+00, 1.6D-02, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 3.444203 7 Cl pz 183 3.412737 7 Cl pz
189 -2.434572 7 Cl pz 192 1.290768 7 Cl pz
195 -0.614871 7 Cl pz 199 0.290015 7 Cl pz
225 0.202439 8 C s 72 -0.189538 3 C s
144 0.174952 5 C dyz 130 0.171830 5 C s
Vector 333 Occ=0.000000D+00 E= 2.622160D+01
MO Center= -2.0D+00, -2.3D+00, 1.6D-02, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.128000 7 Cl px 181 3.109813 7 Cl px
187 -2.275805 7 Cl px 14 2.036699 1 C s
127 -1.894717 5 C px 97 1.836850 4 C s
185 -1.517818 7 Cl py 182 -1.509015 7 Cl py
155 -1.450386 6 C s 98 -1.364171 4 C px
Vector 334 Occ=0.000000D+00 E= 2.766830D+01
MO Center= -2.0D+00, -2.3D+00, 1.6D-02, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.871343 4 C s 155 4.690110 6 C s
126 -4.072548 5 C s 68 -3.802558 3 C s
10 -3.650931 1 C s 182 -3.260052 7 Cl py
185 -3.235922 7 Cl py 128 -2.785148 5 C py
188 2.654725 7 Cl py 39 2.530460 2 C s
Vector 335 Occ=0.000000D+00 E= 3.452679D+01
MO Center= -7.4D-01, 5.1D-01, 4.3D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.004850 1 C s 6 2.762826 1 C s
126 2.769035 5 C s 97 2.743385 4 C s
151 2.722767 6 C s 196 -2.730807 7 Cl s
35 2.677666 2 C s 93 2.650555 4 C s
122 2.403967 5 C s 155 2.350998 6 C s
Vector 336 Occ=0.000000D+00 E= 3.564659D+01
MO Center= -1.2D-02, 3.4D-01, -1.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 6.989120 8 C s 155 -5.812207 6 C s
151 -3.988045 6 C s 97 3.636613 4 C s
217 3.336582 8 C s 147 3.076175 6 C s
213 -2.942177 8 C s 68 -2.672871 3 C s
169 2.394041 6 C dxx 238 -2.138444 8 C dyy
Vector 337 Occ=0.000000D+00 E= 3.583665D+01
MO Center= -3.1D-03, 7.2D-01, -1.4D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.363079 2 C s 35 4.204946 2 C s
93 -3.831144 4 C s 130 -3.658140 5 C s
31 -3.275928 2 C s 97 -3.231795 4 C s
14 2.950210 1 C s 89 2.720128 4 C s
221 2.587126 8 C s 225 -2.474698 8 C s
Vector 338 Occ=0.000000D+00 E= 3.591272D+01
MO Center= -8.3D-01, 9.4D-01, 1.1D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 -8.100877 1 C s 10 7.747045 1 C s
72 7.610688 3 C s 6 4.035749 1 C s
97 3.880686 4 C s 68 -3.683009 3 C s
2 -3.460137 1 C s 126 -3.156662 5 C s
155 -3.091657 6 C s 16 2.796610 1 C py
Vector 339 Occ=0.000000D+00 E= 3.606115D+01
MO Center= 4.0D-01, 6.4D-01, -2.8D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.741572 3 C s 130 -6.187347 5 C s
221 -5.492918 8 C s 225 -4.587672 8 C s
155 -4.404287 6 C s 217 -3.516879 8 C s
159 3.378215 6 C s 39 3.229914 2 C s
126 3.197001 5 C s 213 2.882242 8 C s
Vector 340 Occ=0.000000D+00 E= 3.613651D+01
MO Center= -1.3D-01, -1.2D-02, -1.3D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.820546 3 C s 68 -6.283812 3 C s
130 -5.529738 5 C s 126 5.414581 5 C s
64 -4.670978 3 C s 225 -4.143236 8 C s
122 4.020650 5 C s 60 3.430722 3 C s
118 -2.981474 5 C s 143 -2.644941 5 C dyy
Vector 341 Occ=0.000000D+00 E= 3.648264D+01
MO Center= -3.8D-01, 2.9D-01, -7.9D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.534502 4 C s 126 -5.126809 5 C s
68 -5.029739 3 C s 39 3.874349 2 C s
155 3.849181 6 C s 10 -3.573735 1 C s
221 3.584147 8 C s 93 3.119365 4 C s
35 3.082109 2 C s 151 2.965606 6 C s
Vector 342 Occ=0.000000D+00 E= 6.693856D+01
MO Center= 2.9D+00, 8.4D-01, -1.1D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.761257 3 C s 275 -4.089803 10 O s
250 -4.069097 9 O s 279 -3.949286 10 O s
246 -3.535102 9 O s 225 -3.459198 8 C s
271 3.243912 10 O s 130 -2.900339 5 C s
242 2.860400 9 O s 283 2.127398 10 O s
Vector 343 Occ=0.000000D+00 E= 6.763497D+01
MO Center= 2.9D+00, 5.8D-01, -1.2D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 5.886252 9 O s 279 -4.956233 10 O s
246 3.865941 9 O s 275 -3.448206 10 O s
242 -3.285696 9 O s 271 2.903119 10 O s
283 2.144866 10 O s 241 2.040816 9 O s
269 -1.986561 9 O dzz 264 -1.972988 9 O dxx
Vector 344 Occ=0.000000D+00 E= 2.211154D+02
MO Center= -2.0D+00, -2.3D+00, 1.6D-02, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 1.979249 7 Cl s 177 -1.767254 7 Cl s
175 -1.555325 7 Cl s 180 1.239696 7 Cl s
179 1.087390 7 Cl s 196 -0.871927 7 Cl s
178 0.772396 7 Cl s 200 -0.627863 7 Cl dxx
203 -0.628040 7 Cl dyy 205 -0.628282 7 Cl dzz
center of mass
--------------
x = -0.00946510 y = -0.14050856 z = -0.01883685
moments of inertia (a.u.)
------------------
1284.252698613490 -795.328872384628 36.230954317523
-795.328872384628 2117.964975504934 -46.425390179300
36.230954317523 -46.425390179300 3355.748986956495
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 -1.387691 -0.407504 -0.407504 -0.572683
1 0 1 0 1.297968 2.111624 2.111624 -2.925281
1 0 0 1 0.446471 0.616309 0.616309 -0.786147
2 2 0 0 -56.342910 -565.678721 -565.678721 1075.014533
2 1 1 0 -0.671160 -194.284108 -194.284108 387.897056
2 1 0 1 2.122071 8.939144 8.939144 -15.756217
2 0 2 0 -42.834963 -351.870321 -351.870321 660.905679
2 0 1 1 0.813735 -13.011048 -13.011048 26.835832
2 0 0 2 -49.002062 -30.849072 -30.849072 12.696082
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 15
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 348
number of shells: 144
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
Cl 1.00 88 18.0 590
O 0.60 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 754
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=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.713591 3.062298 0.057893 -0.000087 -0.000119 0.000170
2 C -0.095037 3.259577 -0.005793 -0.000025 0.000025 -0.000194
3 C 1.394157 1.082484 -0.056260 0.000242 -0.000118 0.000178
4 C 0.241649 -1.290064 -0.070138 -0.000138 0.000040 -0.000104
5 C -2.367892 -1.450479 0.014149 0.000123 0.000034 0.000010
6 C -3.868317 0.705711 0.080145 -0.000045 0.000117 0.000058
7 Cl -3.814730 -4.433755 0.029823 -0.000026 -0.000121 -0.000011
8 C 4.226801 1.141133 -0.154095 -0.000155 0.000311 -0.000032
9 O 5.479461 -0.590288 -0.912690 0.000052 -0.000105 -0.000004
10 O 5.372796 3.281879 0.675704 0.000130 -0.000162 0.000054
11 H -3.864480 4.749594 0.075146 -0.000011 0.000057 0.000005
12 H 0.751544 5.119403 -0.088880 0.000038 0.000051 -0.000045
13 H 1.402443 -2.964810 -0.147894 0.000068 -0.000041 0.000021
14 H -5.900864 0.535978 0.133680 -0.000053 0.000023 -0.000066
15 H 4.164414 4.411696 1.435274 -0.000114 0.000008 -0.000040
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 61.27 |
----------------------------------------
| WALL | 0.03 | 61.43 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 11 -880.58156579 -2.3D-06 0.00014 0.00004 0.00187 0.00777 3989.4
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 1.39001 0.00010
2 Stretch 1 6 1.38876 -0.00004
3 Stretch 1 11 1.08084 0.00005
4 Stretch 2 3 1.39606 0.00009
5 Stretch 2 12 1.08224 0.00006
6 Stretch 3 4 1.39581 0.00002
7 Stretch 3 8 1.50019 -0.00008
8 Stretch 4 5 1.38424 0.00001
9 Stretch 4 13 1.07909 0.00007
10 Stretch 5 6 1.39052 0.00014
11 Stretch 5 7 1.75457 0.00012
12 Stretch 6 14 1.07969 0.00005
13 Stretch 8 9 1.20001 0.00011
14 Stretch 8 10 1.35790 -0.00012
15 Stretch 10 15 0.96328 0.00006
16 Bend 1 2 3 120.07968 0.00000
17 Bend 1 2 12 118.81234 0.00001
18 Bend 1 6 5 119.03718 -0.00002
19 Bend 1 6 14 120.88021 -0.00000
20 Bend 2 1 6 120.41584 0.00001
21 Bend 2 1 11 119.99173 -0.00002
22 Bend 2 3 4 119.71796 -0.00003
23 Bend 2 3 8 123.20315 0.00001
24 Bend 3 2 12 121.06512 -0.00001
25 Bend 3 4 5 119.39829 0.00003
26 Bend 3 4 13 119.35383 -0.00003
27 Bend 3 8 9 123.20904 -0.00002
28 Bend 3 8 10 116.89354 0.00002
29 Bend 4 3 8 117.06556 0.00002
30 Bend 4 5 6 121.34036 0.00001
31 Bend 4 5 7 119.38316 -0.00003
32 Bend 5 4 13 121.24787 0.00000
33 Bend 5 6 14 120.08105 0.00003
34 Bend 6 1 11 119.59059 0.00001
35 Bend 6 5 7 119.27627 0.00002
36 Bend 8 10 15 110.87098 -0.00008
37 Bend 9 8 10 119.89718 -0.00000
38 Torsion 1 2 3 4 0.69216 0.00004
39 Torsion 1 2 3 8 179.32438 0.00003
40 Torsion 1 6 5 4 0.06932 0.00001
41 Torsion 1 6 5 7 -179.76261 0.00001
42 Torsion 2 1 6 5 -0.59021 0.00001
43 Torsion 2 1 6 14 179.86447 0.00003
44 Torsion 2 3 4 5 -1.19951 -0.00002
45 Torsion 2 3 4 13 178.75232 -0.00001
46 Torsion 2 3 8 9 -157.83965 -0.00001
47 Torsion 2 3 8 10 22.33764 0.00003
48 Torsion 3 2 1 6 0.20989 -0.00004
49 Torsion 3 2 1 11 -179.29482 -0.00001
50 Torsion 3 4 5 6 0.82620 -0.00001
51 Torsion 3 4 5 7 -179.34205 -0.00000
52 Torsion 3 8 10 15 7.60659 -0.00005
53 Torsion 4 3 2 12 -176.89822 0.00002
54 Torsion 4 3 8 9 20.82638 -0.00002
55 Torsion 4 3 8 10 -158.99633 0.00002
56 Torsion 4 5 6 14 179.61835 -0.00001
57 Torsion 5 4 3 8 -179.91431 -0.00001
58 Torsion 5 6 1 11 178.91648 -0.00001
59 Torsion 6 1 2 12 177.85426 -0.00002
60 Torsion 6 5 4 13 -179.12469 -0.00002
61 Torsion 7 5 4 13 0.70706 -0.00001
62 Torsion 7 5 6 14 -0.21357 -0.00001
63 Torsion 8 3 2 12 1.73400 0.00001
64 Torsion 8 3 4 13 0.03752 0.00000
65 Torsion 9 8 10 15 -172.22231 -0.00000
66 Torsion 11 1 2 12 -1.65045 0.00001
67 Torsion 11 1 6 14 -0.62884 0.00001
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
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 : 15
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 348
number of shells: 144
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
Cl 1.00 88 18.0 590
O 0.60 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 754
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 : 8.89780E-07
Largest S eigenvalue : 7.57719E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
8.90D-07 1.75D-06 4.67D-06 7.58D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 3993.0
Time prior to 1st pass: 3993.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250070
Stack Space remaining (MW): 62.26 62256996
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -880.5815648921 -1.43D+03 4.34D-05 1.04D-05 4016.6
d= 0,ls=0.0,diis 2 -880.5815666469 -1.75D-06 3.92D-06 3.20D-07 4040.7
d= 0,ls=0.0,diis 3 -880.5815666002 4.66D-08 1.96D-06 8.95D-07 4064.2
Total DFT energy = -880.581566600236
One electron energy = -2296.695746365489
Coulomb energy = 951.700999179264
Exchange-Corr. energy = -85.326231973947
Nuclear repulsion energy = 549.739412559937
Numeric. integr. density = 80.000005748830
Total iterative time = 71.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.015708D+02
MO Center= -2.0D+00, -2.3D+00, 1.6D-02, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.653933 7 Cl s 175 0.411634 7 Cl s
Vector 2 Occ=2.000000D+00 E=-1.919189D+01
MO Center= 2.8D+00, 1.7D+00, 3.6D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.552680 10 O s 271 0.463342 10 O s
279 0.034573 10 O s 72 -0.025313 3 C s
Vector 3 Occ=2.000000D+00 E=-1.912903D+01
MO Center= 2.9D+00, -3.1D-01, -4.8D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.552661 9 O s 242 0.463365 9 O s
250 0.039346 9 O s
Vector 4 Occ=2.000000D+00 E=-1.032615D+01
MO Center= 2.2D+00, 6.0D-01, -8.2D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.565295 8 C s 213 0.453031 8 C s
221 0.065731 8 C s 72 -0.043970 3 C s
217 0.031717 8 C s
Vector 5 Occ=2.000000D+00 E=-1.026624D+01
MO Center= -1.3D+00, -7.7D-01, 7.5D-03, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565247 5 C s 118 0.452799 5 C s
126 0.050543 5 C s 130 -0.043263 5 C s
122 0.036231 5 C s 72 0.031282 3 C s
Vector 6 Occ=2.000000D+00 E=-1.022808D+01
MO Center= 7.4D-01, 5.7D-01, -3.0D-02, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564661 3 C s 60 0.452181 3 C s
72 -0.057080 3 C s 68 0.052255 3 C s
64 0.035947 3 C s 14 0.026657 1 C s
225 0.025931 8 C s
Vector 7 Occ=2.000000D+00 E=-1.022059D+01
MO Center= -5.9D-02, 1.7D+00, -2.0D-03, r^2= 4.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.562701 2 C s 31 0.450725 2 C s
1 0.048067 1 C s 39 0.043806 2 C s
35 0.040332 2 C s 2 0.038593 1 C s
130 -0.032267 5 C s
Vector 8 Occ=2.000000D+00 E=-1.021825D+01
MO Center= -2.0D+00, 4.5D-01, 4.1D-02, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.547502 6 C s 147 0.438651 6 C s
1 0.139044 1 C s 2 0.111487 1 C s
155 0.052984 6 C s 72 -0.036159 3 C s
151 0.035315 6 C s
Vector 9 Occ=2.000000D+00 E=-1.021701D+01
MO Center= -1.5D+00, 1.5D+00, 3.1D-02, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.545663 1 C s 2 0.437167 1 C s
146 -0.140041 6 C s 147 -0.112124 6 C s
10 0.051798 1 C s 30 -0.045578 2 C s
14 -0.037077 1 C s 31 -0.036445 2 C s
72 0.036497 3 C s 6 0.034849 1 C s
Vector 10 Occ=2.000000D+00 E=-1.021529D+01
MO Center= 1.3D-01, -6.8D-01, -3.7D-02, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564997 4 C s 89 0.452580 4 C s
97 0.043598 4 C s 93 0.039058 4 C s
14 -0.033229 1 C s
Vector 11 Occ=2.000000D+00 E=-9.485139D+00
MO Center= -2.0D+00, -2.3D+00, 1.6D-02, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.612123 7 Cl s 177 0.500742 7 Cl s
176 -0.327278 7 Cl s 175 -0.121773 7 Cl s
Vector 12 Occ=2.000000D+00 E=-7.249613D+00
MO Center= -2.0D+00, -2.3D+00, 1.6D-02, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 1.109148 7 Cl py 181 0.539695 7 Cl px
185 0.299947 7 Cl py 184 0.145950 7 Cl px
188 0.047505 7 Cl py
Vector 13 Occ=2.000000D+00 E=-7.239966D+00
MO Center= -2.0D+00, -2.3D+00, 1.6D-02, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.233219 7 Cl pz 186 0.333362 7 Cl pz
189 0.052122 7 Cl pz 181 0.040307 7 Cl px
Vector 14 Occ=2.000000D+00 E=-7.239543D+00
MO Center= -2.0D+00, -2.3D+00, 1.6D-02, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 1.108875 7 Cl px 182 -0.539765 7 Cl py
184 0.299755 7 Cl px 185 -0.145911 7 Cl py
187 0.046777 7 Cl px 183 -0.042226 7 Cl pz
Vector 15 Occ=2.000000D+00 E=-1.122297D+00
MO Center= 2.6D+00, 1.1D+00, 1.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 0.415888 10 O s 279 0.259028 10 O s
246 0.251379 9 O s 217 0.219391 8 C s
250 0.140062 9 O s 271 -0.139671 10 O s
213 -0.096379 8 C s 221 0.092368 8 C s
270 -0.090612 10 O s 242 -0.085376 9 O s
Vector 16 Occ=2.000000D+00 E=-1.041871D+00
MO Center= 2.7D+00, 5.3D-01, -1.2D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 0.411497 9 O s 275 -0.317934 10 O s
250 0.285665 9 O s 279 -0.199775 10 O s
242 -0.141288 9 O s 219 -0.119552 8 C py
271 0.106449 10 O s 217 0.103253 8 C s
215 -0.100449 8 C py 241 -0.091750 9 O s
Vector 17 Occ=2.000000D+00 E=-9.202684D-01
MO Center= -1.1D+00, -4.4D-01, 5.2D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.321590 7 Cl s 122 0.267746 5 C s
93 0.195843 4 C s 151 0.191095 6 C s
178 -0.182591 7 Cl s 35 0.147258 2 C s
64 0.141179 3 C s 6 0.137498 1 C s
180 0.122658 7 Cl s 126 0.103441 5 C s
Vector 18 Occ=2.000000D+00 E=-8.671137D-01
MO Center= -1.0D+00, -5.5D-01, 5.3D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.478912 7 Cl s 178 -0.270072 7 Cl s
35 -0.206181 2 C s 64 -0.203750 3 C s
180 0.197926 7 Cl s 6 -0.166886 1 C s
177 -0.149650 7 Cl s 196 0.139253 7 Cl s
122 0.083400 5 C s 43 -0.081285 2 C s
Vector 19 Occ=2.000000D+00 E=-7.993688D-01
MO Center= -5.6D-01, 5.3D-01, 1.4D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.263994 6 C s 64 -0.257195 3 C s
6 0.253497 1 C s 93 -0.210996 4 C s
155 0.102762 6 C s 147 -0.098834 6 C s
60 0.095748 3 C s 2 -0.092662 1 C s
68 -0.089628 3 C s 217 -0.089700 8 C s
Vector 20 Occ=2.000000D+00 E=-7.682462D-01
MO Center= -7.6D-01, 6.2D-03, 1.2D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.342105 7 Cl s 35 0.271860 2 C s
122 -0.230651 5 C s 93 -0.210234 4 C s
178 -0.190366 7 Cl s 180 0.155532 7 Cl s
151 -0.123544 6 C s 6 0.115034 1 C s
196 0.109957 7 Cl s 177 -0.105426 7 Cl s
Vector 21 Occ=2.000000D+00 E=-6.794745D-01
MO Center= 3.1D-01, 5.9D-01, 3.7D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.249803 8 C s 151 0.226551 6 C s
93 -0.170003 4 C s 64 0.154649 3 C s
246 -0.126931 9 O s 35 -0.120153 2 C s
250 -0.120615 9 O s 123 -0.109356 5 C px
65 0.105894 3 C px 277 -0.101938 10 O py
Vector 22 Occ=2.000000D+00 E=-6.409940D-01
MO Center= -6.0D-01, 6.2D-01, 1.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.244402 1 C s 122 -0.198245 5 C s
35 -0.184576 2 C s 93 0.170882 4 C s
153 0.140997 6 C py 179 0.130674 7 Cl s
66 -0.122276 3 C py 300 0.106081 11 H s
149 0.100067 6 C py 10 0.096941 1 C s
Vector 23 Occ=2.000000D+00 E=-6.325823D-01
MO Center= 1.8D+00, 1.2D+00, 2.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.252156 10 O py 273 0.172181 10 O py
72 -0.164213 3 C s 281 0.163272 10 O py
340 0.151558 15 H s 217 -0.142587 8 C s
278 0.130159 10 O pz 122 -0.127275 5 C s
339 0.127072 15 H s 218 -0.115566 8 C px
Vector 24 Occ=2.000000D+00 E=-5.756546D-01
MO Center= 1.4D-02, 5.3D-01, 5.3D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.160349 3 C px 179 -0.152082 7 Cl s
37 0.146579 2 C py 122 0.136756 5 C s
217 0.132502 8 C s 95 -0.123494 4 C py
310 0.122069 12 H s 64 -0.113894 3 C s
61 0.110649 3 C px 180 -0.110331 7 Cl s
Vector 25 Occ=2.000000D+00 E=-5.270420D-01
MO Center= -5.0D-01, 4.7D-01, 1.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.178108 6 C px 330 -0.150245 14 H s
217 0.136130 8 C s 148 0.126903 6 C px
6 0.125083 1 C s 122 0.125047 5 C s
329 -0.123529 14 H s 93 -0.114690 4 C s
151 -0.109485 6 C s 35 -0.101203 2 C s
Vector 26 Occ=2.000000D+00 E=-5.113790D-01
MO Center= -3.3D-01, 4.5D-01, -7.7D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.170875 6 C py 66 0.167654 3 C py
123 0.161995 5 C px 36 0.150206 2 C px
7 -0.144434 1 C px 94 -0.142579 4 C px
62 0.118232 3 C py 149 0.118494 6 C py
119 0.114458 5 C px 32 0.105912 2 C px
Vector 27 Occ=2.000000D+00 E=-4.789133D-01
MO Center= -8.5D-01, 2.5D-01, 9.7D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.203236 7 Cl py 8 0.150933 1 C py
64 0.151680 3 C s 182 -0.142193 7 Cl py
151 -0.122110 6 C s 180 -0.116796 7 Cl s
300 0.115892 11 H s 124 -0.114252 5 C py
299 0.110908 11 H s 188 0.106593 7 Cl py
Vector 28 Occ=2.000000D+00 E=-4.722816D-01
MO Center= 2.2D+00, 5.8D-01, -6.7D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.225744 1 C s 220 -0.221548 8 C pz
278 -0.157872 10 O pz 248 0.154014 9 O py
216 -0.149964 8 C pz 282 -0.131572 10 O pz
250 -0.130529 9 O s 277 0.125615 10 O py
72 -0.121493 3 C s 246 -0.117809 9 O s
Vector 29 Occ=2.000000D+00 E=-4.621337D-01
MO Center= -6.4D-01, 7.1D-02, -2.1D-03, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.180398 7 Cl py 95 -0.145118 4 C py
320 0.141778 13 H s 124 -0.133683 5 C py
37 -0.126623 2 C py 182 -0.123226 7 Cl py
300 -0.121891 11 H s 8 -0.119695 1 C py
7 0.112863 1 C px 180 -0.112527 7 Cl s
Vector 30 Occ=2.000000D+00 E=-4.614231D-01
MO Center= 2.2D+00, 8.6D-02, -2.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 0.237948 9 O s 246 0.195210 9 O s
219 0.187883 8 C py 248 -0.175308 9 O py
14 0.172691 1 C s 249 -0.171580 9 O pz
247 0.137801 9 O px 278 -0.133301 10 O pz
215 0.130872 8 C py 244 -0.127528 9 O py
Vector 31 Occ=2.000000D+00 E=-4.219169D-01
MO Center= -3.5D-01, 1.3D-01, 3.9D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.180243 7 Cl pz 125 0.173899 5 C pz
154 0.132542 6 C pz 130 -0.130412 5 C s
14 0.119105 1 C s 96 0.119243 4 C pz
225 -0.116218 8 C s 183 -0.112755 7 Cl pz
121 0.110697 5 C pz 129 0.111173 5 C pz
Vector 32 Occ=2.000000D+00 E=-4.208772D-01
MO Center= 1.0D-01, 8.4D-01, 1.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 -0.224186 10 O px 72 0.217356 3 C s
130 -0.189434 5 C s 280 -0.174339 10 O px
152 -0.154919 6 C px 272 -0.155461 10 O px
279 -0.150487 10 O s 36 -0.122877 2 C px
7 0.116565 1 C px 330 0.112769 14 H s
Vector 33 Occ=2.000000D+00 E=-3.972074D-01
MO Center= 7.3D-01, 4.6D-01, 4.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 0.201201 10 O px 130 0.173103 5 C s
72 -0.162899 3 C s 218 -0.160028 8 C px
280 0.159060 10 O px 279 0.150389 10 O s
225 0.149019 8 C s 248 -0.148526 9 O py
272 0.140525 10 O px 94 -0.137641 4 C px
Vector 34 Occ=2.000000D+00 E=-3.931250D-01
MO Center= -5.8D-01, 2.6D-01, -7.2D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.178106 3 C py 95 -0.166738 4 C py
191 -0.150565 7 Cl py 37 -0.147137 2 C py
153 -0.144977 6 C py 8 0.138092 1 C py
190 -0.130971 7 Cl px 62 0.125385 3 C py
124 0.124716 5 C py 300 0.119769 11 H s
Vector 35 Occ=2.000000D+00 E=-3.599967D-01
MO Center= -9.8D-01, -6.2D-01, 2.9D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.405113 7 Cl pz 183 -0.250892 7 Cl pz
195 0.245970 7 Cl pz 189 0.188068 7 Cl pz
72 0.171841 3 C s 38 -0.158913 2 C pz
67 -0.128159 3 C pz 9 -0.121358 1 C pz
42 -0.119102 2 C pz 34 -0.104237 2 C pz
Vector 36 Occ=2.000000D+00 E=-3.415800D-01
MO Center= 2.5D+00, 7.6D-01, -3.0D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.790985 3 C s 14 -0.488625 1 C s
130 -0.297874 5 C s 44 -0.294619 2 C px
278 0.279059 10 O pz 249 -0.261475 9 O pz
282 0.254954 10 O pz 253 -0.219475 9 O pz
274 0.190812 10 O pz 102 -0.180841 4 C px
Vector 37 Occ=2.000000D+00 E=-3.329085D-01
MO Center= -1.9D+00, -2.1D+00, 1.1D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.486404 7 Cl px 193 0.327708 7 Cl px
181 -0.304486 7 Cl px 191 -0.241742 7 Cl py
187 0.232008 7 Cl px 14 -0.225492 1 C s
194 -0.162698 7 Cl py 182 0.151570 7 Cl py
97 -0.123623 4 C s 155 0.117057 6 C s
Vector 38 Occ=2.000000D+00 E=-3.033938D-01
MO Center= 1.5D+00, 1.9D-01, -2.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.266603 9 O px 251 0.241677 9 O px
243 0.184496 9 O px 248 0.175738 9 O py
252 0.153059 9 O py 72 0.149406 3 C s
130 -0.149235 5 C s 244 0.122413 9 O py
9 -0.118405 1 C pz 154 -0.118315 6 C pz
Vector 39 Occ=2.000000D+00 E=-2.907909D-01
MO Center= 6.5D-01, 2.6D-01, -1.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.214349 9 O px 251 0.195284 9 O px
67 -0.173992 3 C pz 154 0.163439 6 C pz
96 -0.157404 4 C pz 9 0.152280 1 C pz
243 0.148394 9 O px 71 -0.135263 3 C pz
249 0.135598 9 O pz 158 0.134405 6 C pz
Vector 40 Occ=2.000000D+00 E=-2.776296D-01
MO Center= -1.0D+00, -3.7D-01, 9.4D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.324221 7 Cl pz 195 0.235216 7 Cl pz
125 -0.200770 5 C pz 38 0.198190 2 C pz
183 -0.197594 7 Cl pz 42 0.176053 2 C pz
129 -0.167209 5 C pz 189 0.151936 7 Cl pz
96 -0.145236 4 C pz 34 0.131068 2 C pz
Vector 41 Occ=0.000000D+00 E=-7.829487D-02
MO Center= 2.4D-01, 4.5D-01, -3.6D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.387990 3 C pz 162 0.288665 6 C pz
158 0.278749 6 C pz 71 0.251748 3 C pz
46 -0.228058 2 C pz 224 0.209768 8 C pz
154 0.202618 6 C pz 67 0.193856 3 C pz
104 -0.189103 4 C pz 42 -0.182058 2 C pz
Vector 42 Occ=0.000000D+00 E=-5.175275D-02
MO Center= -6.1D-01, 4.8D-01, 4.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -0.437918 2 C pz 17 0.424811 1 C pz
133 -0.384391 5 C pz 104 0.335092 4 C pz
13 0.317029 1 C pz 129 -0.315843 5 C pz
42 -0.296917 2 C pz 100 0.298047 4 C pz
341 -0.240334 15 H s 283 0.228594 10 O s
Vector 43 Occ=0.000000D+00 E=-2.692903D-02
MO Center= 9.2D-02, 2.7D+00, 4.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 -1.546641 11 H s 225 1.476982 8 C s
312 -1.358674 12 H s 43 1.212202 2 C s
132 1.197208 5 C py 73 -1.092263 3 C px
15 -1.081876 1 C px 72 -0.923788 3 C s
130 0.879067 5 C s 196 0.805721 7 Cl s
Vector 44 Occ=0.000000D+00 E=-6.404954D-03
MO Center= -1.5D+00, 1.2D+00, 3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.535582 5 C s 332 -2.080000 14 H s
196 -1.809307 7 Cl s 302 -1.792497 11 H s
160 -1.447158 6 C px 72 -1.424910 3 C s
45 -1.383227 2 C py 312 1.380817 12 H s
16 1.084619 1 C py 342 0.879058 15 H s
Vector 45 Occ=0.000000D+00 E= 7.316619D-05
MO Center= -2.3D+00, -1.6D+00, 3.9D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 5.863845 7 Cl s 132 4.809536 5 C py
72 -2.644217 3 C s 160 -2.186919 6 C px
131 2.156217 5 C px 225 2.078197 8 C s
332 -2.070859 14 H s 198 1.671938 7 Cl py
16 1.424892 1 C py 73 -1.249700 3 C px
Vector 46 Occ=0.000000D+00 E= 9.062863D-03
MO Center= -5.7D-01, 4.6D-01, 2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.551269 5 C s 14 -3.707074 1 C s
72 -3.220318 3 C s 322 -2.930612 13 H s
132 2.333387 5 C py 225 2.336693 8 C s
302 2.332746 11 H s 102 2.037893 4 C px
312 1.889462 12 H s 103 -1.809810 4 C py
Vector 47 Occ=0.000000D+00 E= 1.882250D-02
MO Center= 4.8D-01, 2.8D-01, -1.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.597697 1 C s 130 -2.341579 5 C s
322 1.204864 13 H s 103 1.110379 4 C py
74 -0.892611 3 C py 162 -0.856969 6 C pz
161 -0.819384 6 C py 132 -0.763759 5 C py
17 0.625146 1 C pz 102 -0.617383 4 C px
Vector 48 Occ=0.000000D+00 E= 2.406539D-02
MO Center= -4.6D-01, 7.4D-01, -3.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.549688 3 C s 14 -7.629569 1 C s
103 -3.981444 4 C py 332 3.869383 14 H s
322 -3.549009 13 H s 132 3.461350 5 C py
160 3.331074 6 C px 312 -2.990808 12 H s
15 -2.716976 1 C px 45 2.646086 2 C py
Vector 49 Occ=0.000000D+00 E= 3.215223D-02
MO Center= -9.8D-01, 1.4D+00, 3.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 5.062082 11 H s 312 -4.416144 12 H s
16 -3.485221 1 C py 332 -3.471135 14 H s
15 2.847380 1 C px 45 2.585110 2 C py
103 2.425348 4 C py 160 -2.417634 6 C px
322 2.315726 13 H s 132 -2.069869 5 C py
Vector 50 Occ=0.000000D+00 E= 4.180498D-02
MO Center= -3.2D-01, -1.9D-01, -5.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.100877 3 C s 130 -6.053694 5 C s
102 -2.623492 4 C px 132 2.594933 5 C py
15 -2.572204 1 C px 14 -2.296779 1 C s
196 2.232513 7 Cl s 161 -2.118960 6 C py
322 1.711773 13 H s 73 -1.505712 3 C px
Vector 51 Occ=0.000000D+00 E= 4.596679D-02
MO Center= 1.2D-01, 4.9D-01, 4.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.870675 7 Cl s 312 -4.010000 12 H s
132 3.627410 5 C py 130 -3.413579 5 C s
45 2.681236 2 C py 131 2.414177 5 C px
322 1.949267 13 H s 159 -1.751320 6 C s
302 1.730269 11 H s 44 1.559689 2 C px
Vector 52 Occ=0.000000D+00 E= 6.157230D-02
MO Center= -4.4D-01, -7.1D-02, -3.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.704977 3 C s 312 -3.533297 12 H s
196 -2.945167 7 Cl s 16 -2.818411 1 C py
130 -2.819456 5 C s 45 2.744441 2 C py
302 2.693856 11 H s 132 -2.581425 5 C py
342 2.164122 15 H s 14 -2.098705 1 C s
Vector 53 Occ=0.000000D+00 E= 7.189980D-02
MO Center= 5.4D-01, 8.9D-01, 2.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.028800 3 C s 225 -7.338277 8 C s
132 -5.721803 5 C py 196 -5.554287 7 Cl s
159 4.728490 6 C s 131 -3.732815 5 C px
130 -3.077752 5 C s 302 2.716951 11 H s
226 2.608298 8 C px 74 -2.119801 3 C py
Vector 54 Occ=0.000000D+00 E= 7.357388D-02
MO Center= 2.4D-01, 2.3D-01, 3.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.443969 3 C s 225 -7.332010 8 C s
159 6.459501 6 C s 196 -5.376815 7 Cl s
14 -4.826275 1 C s 132 -3.881175 5 C py
131 -3.502100 5 C px 43 -3.090524 2 C s
226 3.030455 8 C px 15 2.897324 1 C px
Vector 55 Occ=0.000000D+00 E= 7.857091D-02
MO Center= -2.8D-01, -2.0D-01, 4.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.079271 3 C s 225 -10.101682 8 C s
159 9.682553 6 C s 43 -7.669250 2 C s
130 -6.257572 5 C s 73 6.168995 3 C px
16 5.147495 1 C py 102 -4.415120 4 C px
132 4.077746 5 C py 15 3.831585 1 C px
Vector 56 Occ=0.000000D+00 E= 8.383613D-02
MO Center= 1.6D-01, 1.4D+00, 3.2D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 12.543388 8 C s 72 -10.182981 3 C s
43 9.772342 2 C s 14 9.648322 1 C s
159 -8.290339 6 C s 161 -7.344234 6 C py
15 -4.818426 1 C px 312 -4.477411 12 H s
16 -4.088828 1 C py 73 -3.964220 3 C px
Vector 57 Occ=0.000000D+00 E= 9.374793D-02
MO Center= 4.2D-01, 1.7D-01, -2.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -15.058071 5 C s 72 13.751697 3 C s
225 -13.360391 8 C s 159 8.922847 6 C s
14 6.533457 1 C s 73 5.566167 3 C px
312 -5.315390 12 H s 44 4.797925 2 C px
102 -4.680672 4 C px 45 4.371188 2 C py
Vector 58 Occ=0.000000D+00 E= 9.757159D-02
MO Center= 9.6D-03, 8.2D-01, -9.9D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 10.097644 8 C s 72 -8.395010 3 C s
159 -7.758590 6 C s 226 -5.029892 8 C px
16 -4.701591 1 C py 302 4.692812 11 H s
44 -4.347553 2 C px 131 3.929909 5 C px
161 -3.206163 6 C py 101 -3.050331 4 C s
Vector 59 Occ=0.000000D+00 E= 1.015125D-01
MO Center= -1.7D+00, 1.9D+00, 1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 -8.091355 11 H s 16 7.405734 1 C py
130 6.046825 5 C s 132 6.034110 5 C py
14 -5.783792 1 C s 225 5.695753 8 C s
74 5.085437 3 C py 73 -4.973234 3 C px
15 -4.674783 1 C px 44 -4.067399 2 C px
Vector 60 Occ=0.000000D+00 E= 1.102795D-01
MO Center= -4.5D-01, 1.4D+00, -1.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.081350 3 C s 130 -19.371752 5 C s
225 -8.551712 8 C s 312 -8.441922 12 H s
196 7.850297 7 Cl s 45 7.335775 2 C py
160 6.647111 6 C px 132 5.819418 5 C py
332 5.268636 14 H s 102 -5.102623 4 C px
Vector 61 Occ=0.000000D+00 E= 1.117715D-01
MO Center= -8.2D-01, -1.4D-01, -6.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.547270 3 C s 130 -12.778841 5 C s
225 -9.003389 8 C s 159 5.540221 6 C s
160 4.784372 6 C px 332 4.503045 14 H s
226 3.265791 8 C px 103 -3.035266 4 C py
73 2.853192 3 C px 43 -2.605070 2 C s
Vector 62 Occ=0.000000D+00 E= 1.183882D-01
MO Center= -6.8D-01, 2.4D-02, 1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.166610 1 C s 225 -4.088942 8 C s
196 -3.743834 7 Cl s 132 -3.522730 5 C py
159 3.120917 6 C s 162 2.913924 6 C pz
73 2.743412 3 C px 15 2.425073 1 C px
44 2.257442 2 C px 17 -2.233160 1 C pz
Vector 63 Occ=0.000000D+00 E= 1.212611D-01
MO Center= -2.4D+00, -1.6D-02, -3.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 33.520229 1 C s 72 -20.882400 3 C s
130 -15.346910 5 C s 131 11.428423 5 C px
160 -10.796719 6 C px 161 -9.815449 6 C py
332 -9.531538 14 H s 44 8.800603 2 C px
15 7.674793 1 C px 196 7.476033 7 Cl s
Vector 64 Occ=0.000000D+00 E= 1.224557D-01
MO Center= -2.3D-01, -5.2D-01, -2.2D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -8.194682 3 C s 196 -7.716240 7 Cl s
14 7.474800 1 C s 132 -7.133624 5 C py
225 -6.907549 8 C s 130 5.789582 5 C s
44 5.664787 2 C px 159 5.031893 6 C s
103 4.502617 4 C py 73 3.984591 3 C px
Vector 65 Occ=0.000000D+00 E= 1.250762D-01
MO Center= -7.4D-01, -3.8D-01, -5.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.338008 5 C s 225 5.022686 8 C s
14 -4.600322 1 C s 72 -4.012168 3 C s
160 -4.003490 6 C px 159 -2.420809 6 C s
332 -2.336957 14 H s 75 -2.224687 3 C pz
44 -2.162432 2 C px 228 1.859475 8 C pz
Vector 66 Occ=0.000000D+00 E= 1.279706D-01
MO Center= -4.7D-01, -3.9D-01, 3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 5.357303 4 C py 14 -4.656374 1 C s
130 4.087089 5 C s 322 3.629438 13 H s
225 -3.252111 8 C s 75 3.040803 3 C pz
161 2.926751 6 C py 196 -2.882953 7 Cl s
43 -2.704496 2 C s 132 -2.711930 5 C py
Vector 67 Occ=0.000000D+00 E= 1.325339D-01
MO Center= 4.1D-01, -1.2D+00, -8.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.606726 1 C s 103 11.783511 4 C py
72 -11.480420 3 C s 322 11.038727 13 H s
130 -10.664845 5 C s 132 -7.996193 5 C py
225 -6.514613 8 C s 44 5.999356 2 C px
73 5.980944 3 C px 74 -5.994833 3 C py
Vector 68 Occ=0.000000D+00 E= 1.468393D-01
MO Center= 5.8D-01, 6.1D-01, -2.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.896755 5 C s 312 9.066579 12 H s
16 8.195705 1 C py 45 -7.696484 2 C py
43 -7.270262 2 C s 161 6.901160 6 C py
302 -5.875106 11 H s 14 -5.114155 1 C s
72 -4.895459 3 C s 227 4.875417 8 C py
Vector 69 Occ=0.000000D+00 E= 1.561952D-01
MO Center= -1.3D-01, 4.7D-01, 7.6D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.298768 5 C s 72 -21.160409 3 C s
15 10.378625 1 C px 103 7.896278 4 C py
161 7.400040 6 C py 196 -6.917836 7 Cl s
302 5.594699 11 H s 160 -5.494297 6 C px
73 4.851069 3 C px 102 4.827061 4 C px
Vector 70 Occ=0.000000D+00 E= 1.594588D-01
MO Center= -3.6D-01, 1.5D-01, 1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.868093 3 C s 225 -15.379673 8 C s
159 11.866885 6 C s 14 -9.385737 1 C s
161 8.972788 6 C py 15 8.432797 1 C px
43 -5.634534 2 C s 302 5.346691 11 H s
226 5.181441 8 C px 312 -4.478058 12 H s
Vector 71 Occ=0.000000D+00 E= 1.630291D-01
MO Center= -1.2D-01, 1.1D+00, 2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.559110 5 C s 16 14.324471 1 C py
14 -12.547611 1 C s 43 -10.103432 2 C s
45 -9.154148 2 C py 161 9.124047 6 C py
159 8.427453 6 C s 102 8.003058 4 C px
225 -7.132300 8 C s 302 -6.253126 11 H s
Vector 72 Occ=0.000000D+00 E= 1.714941D-01
MO Center= -7.0D-01, 1.5D-01, -1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -27.206625 5 C s 14 25.890331 1 C s
225 -17.131222 8 C s 159 11.537070 6 C s
161 -11.424730 6 C py 44 10.436595 2 C px
73 8.026584 3 C px 131 7.817823 5 C px
196 7.113691 7 Cl s 43 -6.163632 2 C s
Vector 73 Occ=0.000000D+00 E= 1.772767D-01
MO Center= -1.9D-01, 7.4D-01, -4.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 33.938546 5 C s 72 -18.431082 3 C s
161 11.528099 6 C py 14 -10.565337 1 C s
102 10.247689 4 C px 15 9.890670 1 C px
16 7.619302 1 C py 75 6.917058 3 C pz
46 -5.964653 2 C pz 159 5.873181 6 C s
Vector 74 Occ=0.000000D+00 E= 1.814178D-01
MO Center= -3.9D-01, -4.6D-02, 1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.377233 5 C s 72 -19.202371 3 C s
133 7.594327 5 C pz 161 7.479180 6 C py
102 7.003333 4 C px 14 -6.033880 1 C s
16 5.235706 1 C py 15 4.855475 1 C px
162 -4.735806 6 C pz 74 4.659692 3 C py
Vector 75 Occ=0.000000D+00 E= 1.930381D-01
MO Center= -3.0D-01, 1.2D+00, 2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 53.894208 3 C s 14 -38.335838 1 C s
130 -18.392941 5 C s 44 -15.422336 2 C px
102 -14.087154 4 C px 132 13.851730 5 C py
103 -12.140429 4 C py 45 9.733429 2 C py
196 9.612545 7 Cl s 15 -6.563981 1 C px
Vector 76 Occ=0.000000D+00 E= 1.980967D-01
MO Center= -3.6D-02, 4.7D-01, 2.3D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 60.271648 3 C s 14 -34.862329 1 C s
131 -19.454960 5 C px 196 -16.994240 7 Cl s
225 -16.843846 8 C s 130 -12.436045 5 C s
44 -11.308425 2 C px 159 9.667125 6 C s
160 8.961366 6 C px 132 -8.575653 5 C py
Vector 77 Occ=0.000000D+00 E= 2.005424D-01
MO Center= -3.8D-01, 3.0D-01, 4.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 45.541227 1 C s 130 -27.862431 5 C s
132 -24.410201 5 C py 196 -17.329331 7 Cl s
225 -15.831234 8 C s 73 15.231888 3 C px
74 -11.767824 3 C py 161 -10.922956 6 C py
159 9.734798 6 C s 16 -9.268570 1 C py
Vector 78 Occ=0.000000D+00 E= 2.076885D-01
MO Center= 1.2D+00, 7.5D-01, 6.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.722522 1 C s 43 15.004348 2 C s
225 12.697837 8 C s 159 -12.574657 6 C s
161 -12.161494 6 C py 130 -10.684063 5 C s
15 -9.742034 1 C px 16 -8.996940 1 C py
72 -8.943580 3 C s 73 -6.496794 3 C px
Vector 79 Occ=0.000000D+00 E= 2.153021D-01
MO Center= -7.2D-01, 6.8D-01, -5.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 34.532746 3 C s 130 -32.156785 5 C s
15 -24.630875 1 C px 43 24.419138 2 C s
159 -24.484752 6 C s 73 -21.723788 3 C px
225 15.973804 8 C s 161 -13.896637 6 C py
45 13.573400 2 C py 16 -12.786399 1 C py
Vector 80 Occ=0.000000D+00 E= 2.361653D-01
MO Center= 6.0D-01, 1.2D+00, -1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 53.219075 8 C s 72 -47.571158 3 C s
159 -45.385329 6 C s 43 24.208734 2 C s
73 -20.721371 3 C px 16 -16.333670 1 C py
44 -15.889957 2 C px 15 -13.682350 1 C px
130 12.766075 5 C s 226 -12.741112 8 C px
Vector 81 Occ=0.000000D+00 E= 2.436850D-01
MO Center= -7.8D-01, 2.6D-01, 6.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.377646 1 C s 72 -22.768875 3 C s
43 22.389243 2 C s 161 -21.101819 6 C py
196 -20.113547 7 Cl s 225 16.995318 8 C s
159 -14.421310 6 C s 132 -12.829740 5 C py
16 -10.867210 1 C py 15 -10.497482 1 C px
Vector 82 Occ=0.000000D+00 E= 2.469452D-01
MO Center= 5.4D-02, 2.8D-01, -9.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 44.256887 8 C s 130 40.031257 5 C s
159 -34.657784 6 C s 72 -32.853668 3 C s
73 -23.206732 3 C px 43 21.097791 2 C s
14 -19.002813 1 C s 196 -16.760332 7 Cl s
44 -16.067172 2 C px 15 -15.239288 1 C px
Vector 83 Occ=0.000000D+00 E= 2.539040D-01
MO Center= -2.2D-01, 3.2D-01, 2.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 22.617077 8 C s 159 -19.792870 6 C s
130 -15.939447 5 C s 161 -15.842384 6 C py
14 15.138328 1 C s 72 -14.489053 3 C s
43 12.828123 2 C s 15 -12.672962 1 C px
131 10.252748 5 C px 132 7.143352 5 C py
Vector 84 Occ=0.000000D+00 E= 2.611234D-01
MO Center= -1.7D-01, 9.8D-02, -1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 39.468080 5 C s 72 -25.595977 3 C s
15 13.720897 1 C px 161 11.823304 6 C py
102 10.524941 4 C px 14 -10.095483 1 C s
160 -9.171276 6 C px 159 8.721130 6 C s
43 -7.582280 2 C s 16 7.448185 1 C py
Vector 85 Occ=0.000000D+00 E= 2.639333D-01
MO Center= -8.3D-02, 7.4D-01, -3.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 47.286311 3 C s 14 -31.224205 1 C s
130 -17.008878 5 C s 103 -15.240981 4 C py
45 14.897020 2 C py 44 -14.186026 2 C px
15 -13.278333 1 C px 131 -12.125637 5 C px
16 -11.276456 1 C py 43 11.074392 2 C s
Vector 86 Occ=0.000000D+00 E= 2.720982D-01
MO Center= 1.8D+00, 8.7D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -24.296247 8 C s 14 23.395393 1 C s
159 22.633860 6 C s 44 18.006024 2 C px
73 17.935831 3 C px 43 -16.681536 2 C s
72 -16.137093 3 C s 15 15.459705 1 C px
196 10.693039 7 Cl s 131 7.146663 5 C px
Vector 87 Occ=0.000000D+00 E= 2.850918D-01
MO Center= 2.2D+00, 5.2D-02, -7.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.029416 6 C s 15 11.623541 1 C px
225 -11.303269 8 C s 44 9.016716 2 C px
43 -7.490023 2 C s 73 6.606777 3 C px
161 6.541477 6 C py 196 6.535179 7 Cl s
72 -6.474433 3 C s 130 6.131868 5 C s
Vector 88 Occ=0.000000D+00 E= 2.930448D-01
MO Center= 4.1D-01, 7.2D-01, 7.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -50.603066 3 C s 14 47.265924 1 C s
44 16.326127 2 C px 131 14.380009 5 C px
103 12.969155 4 C py 161 -10.363219 6 C py
160 -9.856790 6 C px 102 9.210985 4 C px
74 -9.147287 3 C py 16 -8.315518 1 C py
Vector 89 Occ=0.000000D+00 E= 2.966259D-01
MO Center= 1.7D+00, 1.0D+00, 6.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.592839 1 C py 72 -13.267452 3 C s
45 -11.241927 2 C py 225 -10.678973 8 C s
130 10.432227 5 C s 14 9.959107 1 C s
44 8.770436 2 C px 159 7.912836 6 C s
302 -7.081281 11 H s 43 -6.949436 2 C s
Vector 90 Occ=0.000000D+00 E= 3.054976D-01
MO Center= 2.5D+00, 8.2D-01, -2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.529717 3 C s 130 -15.805037 5 C s
14 -13.332633 1 C s 45 10.001591 2 C py
44 -7.820011 2 C px 131 -7.463305 5 C px
160 7.187077 6 C px 74 -6.998674 3 C py
227 6.476322 8 C py 15 -5.857896 1 C px
Vector 91 Occ=0.000000D+00 E= 3.104570D-01
MO Center= 1.7D+00, 1.5D-01, -2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 21.895787 5 C s 72 -17.211245 3 C s
73 -9.249304 3 C px 16 8.261406 1 C py
102 7.309054 4 C px 45 -5.906132 2 C py
196 -5.026578 7 Cl s 302 -4.672853 11 H s
103 4.306321 4 C py 44 3.980099 2 C px
Vector 92 Occ=0.000000D+00 E= 3.149430D-01
MO Center= -9.0D-05, 2.9D-01, 2.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 22.205200 8 C s 44 -17.319359 2 C px
159 -16.872153 6 C s 43 13.619843 2 C s
14 -13.145704 1 C s 73 -12.049163 3 C px
103 -12.060717 4 C py 196 -11.318481 7 Cl s
160 -7.810032 6 C px 72 7.656100 3 C s
Vector 93 Occ=0.000000D+00 E= 3.236415D-01
MO Center= 7.6D-02, 1.6D-01, -2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 23.280214 5 C s 225 -16.598717 8 C s
72 -14.948227 3 C s 43 -14.157795 2 C s
159 13.887353 6 C s 102 13.247333 4 C px
44 12.962225 2 C px 16 12.408822 1 C py
160 10.840514 6 C px 161 10.367588 6 C py
Vector 94 Occ=0.000000D+00 E= 3.361912D-01
MO Center= 1.4D+00, 1.2D+00, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.444211 3 C s 130 -17.237516 5 C s
159 11.924678 6 C s 73 11.840662 3 C px
225 -11.490145 8 C s 283 -11.017450 10 O s
102 -9.115012 4 C px 16 9.035108 1 C py
132 8.785627 5 C py 160 8.624105 6 C px
Vector 95 Occ=0.000000D+00 E= 3.452920D-01
MO Center= 6.5D-01, -1.0D-01, -2.5D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 28.741928 1 C s 130 -24.945903 5 C s
225 -19.417751 8 C s 73 15.550382 3 C px
159 14.685784 6 C s 102 -13.150677 4 C px
15 11.888607 1 C px 44 11.143777 2 C px
131 10.949197 5 C px 74 -10.073912 3 C py
Vector 96 Occ=0.000000D+00 E= 3.634222D-01
MO Center= 9.8D-01, 2.0D-02, -1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.161257 6 C s 43 -7.329494 2 C s
15 6.737936 1 C px 225 -6.556106 8 C s
73 6.468923 3 C px 161 5.905147 6 C py
283 -5.766115 10 O s 254 5.624554 9 O s
102 -5.596099 4 C px 39 -5.338859 2 C s
Vector 97 Occ=0.000000D+00 E= 3.835533D-01
MO Center= 2.9D-01, -2.6D-01, -4.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.064827 3 C s 130 -18.599174 5 C s
15 -11.542646 1 C px 14 -9.613198 1 C s
102 -8.227932 4 C px 44 -7.883953 2 C px
103 -7.373163 4 C py 43 6.796635 2 C s
73 -5.455416 3 C px 159 -5.416069 6 C s
Vector 98 Occ=0.000000D+00 E= 4.000583D-01
MO Center= -2.9D-01, 7.2D-01, 1.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.616012 1 C s 73 11.650131 3 C px
159 7.458917 6 C s 225 -7.041150 8 C s
132 -6.583437 5 C py 283 -6.529504 10 O s
72 -6.242245 3 C s 15 5.758131 1 C px
39 5.742423 2 C s 44 4.537844 2 C px
Vector 99 Occ=0.000000D+00 E= 4.076797D-01
MO Center= -6.4D-01, -5.2D-01, 6.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.588321 3 C s 130 -15.237278 5 C s
225 -13.554641 8 C s 159 9.493754 6 C s
102 -7.665489 4 C px 73 5.411870 3 C px
39 -4.671741 2 C s 43 -4.016293 2 C s
103 -3.824457 4 C py 227 -3.841959 8 C py
Vector 100 Occ=0.000000D+00 E= 4.145176D-01
MO Center= 1.3D-02, -1.4D-01, -8.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.008039 3 C s 130 -18.037509 5 C s
102 -6.468680 4 C px 16 -4.634149 1 C py
45 4.438595 2 C py 225 -4.375050 8 C s
126 4.017716 5 C s 97 3.575771 4 C s
10 -3.410742 1 C s 68 3.297158 3 C s
Vector 101 Occ=0.000000D+00 E= 4.161841D-01
MO Center= -9.0D-01, -1.1D+00, -2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 5.025374 9 O s 74 4.875065 3 C py
130 4.896798 5 C s 16 4.646975 1 C py
126 -4.567176 5 C s 102 -4.267584 4 C px
221 -3.610275 8 C s 14 -3.189770 1 C s
132 2.967036 5 C py 97 2.786737 4 C s
Vector 102 Occ=0.000000D+00 E= 4.273432D-01
MO Center= -7.5D-01, -7.6D-02, -1.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -16.711309 3 C s 14 16.218266 1 C s
225 13.228887 8 C s 43 9.956651 2 C s
159 -9.597458 6 C s 161 -8.037166 6 C py
16 -6.386236 1 C py 160 -6.047616 6 C px
97 5.214488 4 C s 332 -4.546154 14 H s
Vector 103 Occ=0.000000D+00 E= 4.378132D-01
MO Center= -5.3D-01, -6.7D-01, -9.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.907226 3 C s 159 6.329539 6 C s
102 -5.979665 4 C px 103 -5.242171 4 C py
73 4.888244 3 C px 225 -4.505797 8 C s
196 -4.470086 7 Cl s 227 -3.605363 8 C py
70 3.464595 3 C py 157 -3.120779 6 C py
Vector 104 Occ=0.000000D+00 E= 4.416479D-01
MO Center= -1.4D+00, -1.3D+00, -2.5D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.705104 3 C s 130 -4.562587 5 C s
14 -3.030684 1 C s 44 -3.027752 2 C px
254 -2.904456 9 O s 126 2.828879 5 C s
10 2.321582 1 C s 103 -2.233815 4 C py
131 -2.027300 5 C px 45 1.981184 2 C py
Vector 105 Occ=0.000000D+00 E= 4.441214D-01
MO Center= -1.4D+00, -1.3D+00, 1.1D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -10.121147 8 C s 72 9.969980 3 C s
159 9.574432 6 C s 43 -7.701831 2 C s
73 7.243302 3 C px 14 -4.551703 1 C s
161 4.506516 6 C py 15 3.978545 1 C px
103 -3.808390 4 C py 16 3.619363 1 C py
Vector 106 Occ=0.000000D+00 E= 4.550573D-01
MO Center= -7.1D-01, 9.0D-01, 5.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.030129 3 C s 73 -13.754792 3 C px
43 11.631323 2 C s 159 -11.066291 6 C s
14 -10.388073 1 C s 15 -7.379783 1 C px
225 7.399175 8 C s 45 7.094339 2 C py
39 -6.084740 2 C s 130 -6.046306 5 C s
Vector 107 Occ=0.000000D+00 E= 4.635214D-01
MO Center= -6.4D-01, -8.0D-01, 1.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.017355 5 C s 72 -15.490657 3 C s
97 11.194073 4 C s 196 -9.921850 7 Cl s
14 -8.815155 1 C s 132 -8.530626 5 C py
161 8.332099 6 C py 103 7.256327 4 C py
131 -7.208669 5 C px 102 7.150145 4 C px
Vector 108 Occ=0.000000D+00 E= 4.721439D-01
MO Center= -8.7D-01, 1.6D-01, -2.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.212077 3 C s 130 -17.621660 5 C s
225 -9.276425 8 C s 102 -7.766076 4 C px
159 7.639613 6 C s 14 -7.388199 1 C s
155 -6.445836 6 C s 103 -5.768455 4 C py
196 5.529079 7 Cl s 132 5.289695 5 C py
Vector 109 Occ=0.000000D+00 E= 4.832066D-01
MO Center= -1.1D+00, -9.8D-02, 1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 17.664077 5 C s 72 -9.779539 3 C s
132 9.080416 5 C py 14 -7.951300 1 C s
196 7.976046 7 Cl s 15 7.211303 1 C px
10 6.874073 1 C s 161 6.860980 6 C py
159 6.660102 6 C s 43 -6.123021 2 C s
Vector 110 Occ=0.000000D+00 E= 4.886587D-01
MO Center= -4.6D-01, -1.4D-01, 1.1D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.709647 1 C s 130 -5.572525 5 C s
102 -5.015363 4 C px 10 -4.699478 1 C s
73 4.141593 3 C px 321 3.828028 13 H s
97 3.779912 4 C s 99 3.398488 4 C py
40 -3.354230 2 C px 45 -3.351463 2 C py
Vector 111 Occ=0.000000D+00 E= 4.969864D-01
MO Center= 1.8D-01, 6.4D-01, 2.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.216567 3 C s 225 -18.262046 8 C s
159 15.477933 6 C s 221 -14.798606 8 C s
43 -11.636348 2 C s 130 -10.793491 5 C s
73 8.036723 3 C px 16 7.497945 1 C py
39 6.244438 2 C s 102 -6.025300 4 C px
Vector 112 Occ=0.000000D+00 E= 5.033332D-01
MO Center= -6.7D-01, 1.1D+00, 9.3D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.814995 3 C s 130 -17.431074 5 C s
225 -16.151892 8 C s 159 10.051270 6 C s
221 -7.984227 8 C s 131 -6.008244 5 C px
283 5.391410 10 O s 102 -5.188433 4 C px
132 -4.210181 5 C py 14 -4.095753 1 C s
Vector 113 Occ=0.000000D+00 E= 5.183283D-01
MO Center= -1.9D-01, 4.3D-01, 2.6D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.485064 3 C s 130 -16.052363 5 C s
225 -15.974118 8 C s 159 9.826090 6 C s
131 -6.066188 5 C px 68 -5.018946 3 C s
102 -4.775322 4 C px 196 -4.740792 7 Cl s
126 4.591828 5 C s 14 -4.517823 1 C s
Vector 114 Occ=0.000000D+00 E= 5.269545D-01
MO Center= -9.5D-01, -8.4D-01, 5.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.112271 3 C s 130 -22.623760 5 C s
196 -20.176987 7 Cl s 132 -17.015374 5 C py
126 12.122932 5 C s 131 -10.150943 5 C px
225 -9.934388 8 C s 16 -6.871010 1 C py
43 6.899912 2 C s 102 -6.332504 4 C px
Vector 115 Occ=0.000000D+00 E= 5.375127D-01
MO Center= 1.7D-01, 9.4D-01, 3.8D-03, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 8.740773 8 C s 196 -7.661082 7 Cl s
159 -7.555617 6 C s 132 -5.729247 5 C py
44 -5.646133 2 C px 43 5.609974 2 C s
72 -5.630703 3 C s 341 5.034209 15 H s
283 -4.089830 10 O s 221 3.730430 8 C s
Vector 116 Occ=0.000000D+00 E= 5.505169D-01
MO Center= 4.5D-02, 4.0D-01, -2.1D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 10.935921 8 C s 72 -9.692222 3 C s
159 -8.247361 6 C s 132 5.368275 5 C py
155 -5.043024 6 C s 196 4.482887 7 Cl s
73 -4.273367 3 C px 43 4.221031 2 C s
97 4.009790 4 C s 221 3.993282 8 C s
Vector 117 Occ=0.000000D+00 E= 5.621496D-01
MO Center= 3.9D-01, 1.8D-01, -5.9D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.009458 3 C s 14 -11.915615 1 C s
68 -10.522651 3 C s 225 -10.366752 8 C s
130 -8.882076 5 C s 159 7.463120 6 C s
39 5.987461 2 C s 43 -5.533083 2 C s
102 -4.521911 4 C px 131 -4.535677 5 C px
Vector 118 Occ=0.000000D+00 E= 5.750757D-01
MO Center= -8.3D-02, 3.0D-01, 1.8D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.522136 3 C s 130 -15.556081 5 C s
10 10.279338 1 C s 15 -9.446499 1 C px
102 -8.577944 4 C px 45 8.294549 2 C py
14 -8.203382 1 C s 159 -7.447930 6 C s
155 -7.355168 6 C s 44 -7.132306 2 C px
Vector 119 Occ=0.000000D+00 E= 5.794134D-01
MO Center= -5.2D-01, 5.7D-01, 1.0D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 5.973058 8 C s 14 -4.780576 1 C s
130 4.652810 5 C s 16 3.554873 1 C py
10 3.401604 1 C s 68 -3.169371 3 C s
102 2.277626 4 C px 161 2.080700 6 C py
132 2.017270 5 C py 254 -2.007259 9 O s
Vector 120 Occ=0.000000D+00 E= 5.877593D-01
MO Center= -1.5D-01, 8.9D-01, 1.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.270354 5 C s 39 -13.722355 2 C s
196 -10.695455 7 Cl s 10 10.296150 1 C s
68 8.477305 3 C s 72 -6.095162 3 C s
14 -5.729884 1 C s 132 -5.645439 5 C py
221 -5.252673 8 C s 161 4.888250 6 C py
Vector 121 Occ=0.000000D+00 E= 5.961607D-01
MO Center= -4.3D-01, 1.3D+00, -2.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 9.787707 1 C py 221 8.299060 8 C s
44 8.186342 2 C px 14 7.767545 1 C s
10 7.190737 1 C s 196 6.913900 7 Cl s
132 6.510559 5 C py 72 -6.431195 3 C s
301 -6.002874 11 H s 302 -5.007127 11 H s
Vector 122 Occ=0.000000D+00 E= 6.027275D-01
MO Center= -2.1D-01, 1.1D+00, -3.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.887562 3 C s 14 -22.537266 1 C s
225 -10.421190 8 C s 161 10.005320 6 C py
159 9.430597 6 C s 10 9.149836 1 C s
131 -7.620972 5 C px 43 -6.993363 2 C s
155 -6.539366 6 C s 39 -5.150658 2 C s
Vector 123 Occ=0.000000D+00 E= 6.111040D-01
MO Center= -8.5D-01, 8.3D-01, 3.7D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.484331 5 C s 14 -10.135963 1 C s
16 8.548518 1 C py 43 -6.857320 2 C s
155 -6.767268 6 C s 45 -6.420200 2 C py
72 -6.287777 3 C s 132 6.121072 5 C py
39 5.796613 2 C s 15 5.476483 1 C px
Vector 124 Occ=0.000000D+00 E= 6.186772D-01
MO Center= -3.8D-02, 3.7D-01, 1.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.551437 3 C s 159 7.699680 6 C s
225 -7.661980 8 C s 155 -7.267472 6 C s
39 6.375347 2 C s 73 5.501523 3 C px
102 -5.488836 4 C px 16 4.999049 1 C py
126 4.897220 5 C s 97 -4.690629 4 C s
Vector 125 Occ=0.000000D+00 E= 6.290560D-01
MO Center= 6.1D-01, 1.0D+00, -3.7D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 10.452862 1 C px 225 -9.242222 8 C s
159 8.941016 6 C s 43 -7.501968 2 C s
73 7.194378 3 C px 45 -5.858030 2 C py
221 -5.793583 8 C s 126 5.528173 5 C s
72 -5.383069 3 C s 14 5.024893 1 C s
Vector 126 Occ=0.000000D+00 E= 6.342571D-01
MO Center= -6.7D-01, -3.1D-01, 5.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 17.928552 7 Cl s 130 16.697759 5 C s
132 14.196369 5 C py 14 -12.167622 1 C s
72 -12.016113 3 C s 43 -9.862253 2 C s
161 8.810200 6 C py 221 8.666242 8 C s
16 7.317791 1 C py 180 -7.173214 7 Cl s
Vector 127 Occ=0.000000D+00 E= 6.409153D-01
MO Center= -1.0D+00, -4.8D-01, 1.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 20.750473 8 C s 130 20.215452 5 C s
159 -15.633057 6 C s 14 -14.694664 1 C s
126 -13.201939 5 C s 73 -13.033292 3 C px
196 -12.667076 7 Cl s 43 10.464326 2 C s
155 10.070918 6 C s 72 -9.727553 3 C s
Vector 128 Occ=0.000000D+00 E= 6.461539D-01
MO Center= -7.8D-01, 4.4D-01, 1.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.511011 3 C s 196 -5.885317 7 Cl s
130 -5.742176 5 C s 225 -5.049353 8 C s
14 -4.444065 1 C s 102 -4.455073 4 C px
68 -4.203176 3 C s 159 4.052579 6 C s
221 4.004550 8 C s 132 -3.322112 5 C py
Vector 129 Occ=0.000000D+00 E= 6.510480D-01
MO Center= -1.1D+00, 5.0D-01, -3.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 40.999955 3 C s 14 -21.302001 1 C s
130 -14.658108 5 C s 160 14.050611 6 C px
225 -11.147172 8 C s 45 9.796681 2 C py
131 -9.713199 5 C px 155 -9.349758 6 C s
103 -7.731890 4 C py 68 -7.263526 3 C s
Vector 130 Occ=0.000000D+00 E= 6.622713D-01
MO Center= -5.4D-01, 7.3D-01, -6.4D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 20.894655 8 C s 159 -18.098436 6 C s
73 -13.481088 3 C px 72 -12.983372 3 C s
43 10.538992 2 C s 15 -9.554408 1 C px
130 7.443580 5 C s 44 -6.944848 2 C px
155 6.530268 6 C s 161 -5.852455 6 C py
Vector 131 Occ=0.000000D+00 E= 6.668933D-01
MO Center= -1.7D-01, -4.9D-01, -7.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 34.971541 1 C s 72 -22.718192 3 C s
103 15.463627 4 C py 130 -14.094001 5 C s
132 -12.176955 5 C py 16 -10.896835 1 C py
74 -10.851991 3 C py 131 9.982072 5 C px
160 -9.401361 6 C px 161 -8.710885 6 C py
Vector 132 Occ=0.000000D+00 E= 6.841115D-01
MO Center= 3.5D-01, 2.8D-01, 4.4D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 9.028367 8 C s 97 8.902041 4 C s
10 -7.518974 1 C s 72 5.598883 3 C s
155 -4.850722 6 C s 160 4.599633 6 C px
196 -4.442598 7 Cl s 103 -4.251934 4 C py
225 -3.996522 8 C s 73 3.942147 3 C px
Vector 133 Occ=0.000000D+00 E= 6.846565D-01
MO Center= -2.9D-01, 4.5D-01, -3.6D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.856052 5 C s 196 -10.290108 7 Cl s
225 8.856597 8 C s 45 -8.245954 2 C py
221 7.738577 8 C s 159 -7.146821 6 C s
68 -6.621325 3 C s 72 -6.560913 3 C s
43 6.025911 2 C s 102 5.815083 4 C px
Vector 134 Occ=0.000000D+00 E= 7.029832D-01
MO Center= 1.5D-01, 2.3D-01, -7.0D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.731625 1 C s 225 -7.920658 8 C s
44 7.319386 2 C px 221 -6.670462 8 C s
72 -6.086485 3 C s 159 5.981859 6 C s
254 5.961019 9 O s 68 5.548754 3 C s
126 -5.043562 5 C s 39 -4.232715 2 C s
Vector 135 Occ=0.000000D+00 E= 7.239299D-01
MO Center= 1.5D-01, 3.5D-01, -3.7D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.337154 3 C s 14 -10.972656 1 C s
97 9.929658 4 C s 225 9.397839 8 C s
44 -8.144853 2 C px 15 -7.515544 1 C px
159 -6.914914 6 C s 196 -6.477955 7 Cl s
68 -6.095426 3 C s 155 6.107456 6 C s
Vector 136 Occ=0.000000D+00 E= 7.257847D-01
MO Center= 5.2D-01, 5.2D-01, -9.8D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.525577 3 C s 39 8.912700 2 C s
130 -8.471728 5 C s 69 7.041523 3 C px
222 6.916555 8 C px 221 -5.660813 8 C s
68 5.480835 3 C s 196 3.489752 7 Cl s
41 -3.138641 2 C py 45 2.885719 2 C py
Vector 137 Occ=0.000000D+00 E= 7.348541D-01
MO Center= -2.4D-01, 2.7D-01, -2.0D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.036094 1 C s 126 8.113209 5 C s
97 -7.516574 4 C s 130 -6.484192 5 C s
72 -5.916101 3 C s 16 -5.681245 1 C py
68 5.225054 3 C s 155 -5.153925 6 C s
74 -5.089858 3 C py 223 -3.933806 8 C py
Vector 138 Occ=0.000000D+00 E= 7.442595D-01
MO Center= -5.8D-01, 6.3D-01, 4.8D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.349134 5 C s 97 -10.976549 4 C s
225 9.483956 8 C s 16 -9.036198 1 C py
43 8.117436 2 C s 159 -8.044022 6 C s
155 -7.630980 6 C s 39 -7.418640 2 C s
68 7.152084 3 C s 10 6.639325 1 C s
Vector 139 Occ=0.000000D+00 E= 7.685443D-01
MO Center= -5.7D-01, 1.0D-01, -4.8D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.864166 5 C s 10 6.807860 1 C s
68 6.366862 3 C s 155 -5.754566 6 C s
97 -4.934734 4 C s 39 -4.323037 2 C s
221 -3.897415 8 C s 72 3.320377 3 C s
14 -3.053122 1 C s 160 -2.962919 6 C px
Vector 140 Occ=0.000000D+00 E= 7.799132D-01
MO Center= 1.3D-01, 5.6D-01, 1.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.301207 1 C s 130 -11.387539 5 C s
70 -9.838601 3 C py 39 8.891862 2 C s
157 6.843913 6 C py 127 -5.834886 5 C px
97 -5.752682 4 C s 99 -5.779511 4 C py
161 -5.743319 6 C py 72 -5.655937 3 C s
Vector 141 Occ=0.000000D+00 E= 8.005809D-01
MO Center= -1.2D-01, 3.5D-01, -8.6D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.389668 3 C s 225 7.890985 8 C s
159 -7.823957 6 C s 43 6.853418 2 C s
221 -6.443833 8 C s 39 -6.177179 2 C s
44 -6.019550 2 C px 15 -5.953048 1 C px
130 -5.826618 5 C s 73 -5.716313 3 C px
Vector 142 Occ=0.000000D+00 E= 8.282752D-01
MO Center= 6.2D-01, 1.0D+00, 2.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.079737 3 C s 39 6.947791 2 C s
10 -6.255688 1 C s 97 -5.741447 4 C s
223 4.786499 8 C py 40 -4.375897 2 C px
283 -3.770467 10 O s 11 -3.584599 1 C px
250 3.382106 9 O s 221 -3.229910 8 C s
Vector 143 Occ=0.000000D+00 E= 8.401168D-01
MO Center= 4.5D-01, 6.6D-01, 7.9D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 7.765925 3 C py 68 7.444958 3 C s
39 -6.773256 2 C s 98 5.771636 4 C px
127 4.761490 5 C px 40 -4.533155 2 C px
128 -3.397782 5 C py 157 -3.386779 6 C py
41 2.827538 2 C py 126 2.678514 5 C s
Vector 144 Occ=0.000000D+00 E= 8.563520D-01
MO Center= 6.4D-02, 4.5D-01, 1.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.492064 3 C s 72 10.156152 3 C s
221 -6.378343 8 C s 283 5.241080 10 O s
97 -4.917311 4 C s 130 -4.937065 5 C s
196 -4.747274 7 Cl s 70 -3.947288 3 C py
156 3.954888 6 C px 132 -3.912852 5 C py
Vector 145 Occ=0.000000D+00 E= 8.763211D-01
MO Center= 5.1D-01, 5.3D-01, 1.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 8.719929 3 C py 223 -6.493443 8 C py
40 -5.892479 2 C px 39 -5.788495 2 C s
69 -5.141199 3 C px 68 5.091481 3 C s
127 4.858836 5 C px 130 4.636268 5 C s
283 4.475803 10 O s 155 4.449512 6 C s
Vector 146 Occ=0.000000D+00 E= 8.859426D-01
MO Center= -5.4D-02, 3.6D-01, -1.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.087200 3 C s 97 -8.823129 4 C s
225 -8.616131 8 C s 159 7.997088 6 C s
70 -6.571938 3 C py 99 -5.063152 4 C py
72 4.570980 3 C s 44 4.319495 2 C px
223 4.053864 8 C py 73 3.712606 3 C px
Vector 147 Occ=0.000000D+00 E= 9.045608D-01
MO Center= -5.5D-01, -3.0D-01, 8.0D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 -8.649021 5 C px 97 8.381072 4 C s
155 -7.155747 6 C s 159 4.810197 6 C s
180 -4.553484 7 Cl s 225 -4.565782 8 C s
15 3.273016 1 C px 43 -3.226316 2 C s
73 3.027798 3 C px 40 -3.008603 2 C px
Vector 148 Occ=0.000000D+00 E= 9.166008D-01
MO Center= -9.6D-01, -4.8D-01, 8.0D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 8.161662 7 Cl s 225 -6.861447 8 C s
39 -6.341961 2 C s 159 5.806201 6 C s
155 -5.350486 6 C s 72 4.281066 3 C s
41 3.935682 2 C py 126 3.837271 5 C s
70 3.707138 3 C py 14 3.491330 1 C s
Vector 149 Occ=0.000000D+00 E= 9.500253D-01
MO Center= 2.8D-01, 2.6D-01, 9.7D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.491673 4 C s 70 6.975864 3 C py
221 5.133597 8 C s 39 -4.724127 2 C s
128 4.109524 5 C py 180 4.049094 7 Cl s
127 -3.801863 5 C px 69 -3.029739 3 C px
254 -2.562334 9 O s 223 -2.533223 8 C py
Vector 150 Occ=0.000000D+00 E= 9.581088D-01
MO Center= 3.6D-01, 2.7D-01, -7.9D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.563059 4 C s 70 9.001409 3 C py
72 7.552317 3 C s 221 -6.162060 8 C s
283 5.943603 10 O s 130 -5.362800 5 C s
126 -5.124803 5 C s 10 -4.608114 1 C s
223 -4.494160 8 C py 68 -4.445577 3 C s
Vector 151 Occ=0.000000D+00 E= 9.829598D-01
MO Center= -7.5D-01, 5.6D-01, -1.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.910747 4 C s 39 -8.423006 2 C s
10 6.143288 1 C s 70 5.439405 3 C py
155 -5.400807 6 C s 130 -5.353944 5 C s
127 -4.788189 5 C px 99 4.582024 4 C py
12 -4.364125 1 C py 41 3.496856 2 C py
Vector 152 Occ=0.000000D+00 E= 9.878272D-01
MO Center= 5.5D-01, 6.1D-01, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.625682 2 C s 180 5.880908 7 Cl s
128 5.756801 5 C py 130 5.324441 5 C s
97 -4.563711 4 C s 222 -4.213714 8 C px
250 3.990141 9 O s 99 -3.789165 4 C py
225 3.523017 8 C s 127 3.148531 5 C px
Vector 153 Occ=0.000000D+00 E= 1.005423D+00
MO Center= -1.3D-02, 5.8D-01, 1.9D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.883681 1 C s 39 -8.631907 2 C s
155 -8.272770 6 C s 97 5.291416 4 C s
68 4.995533 3 C s 14 4.872063 1 C s
12 -4.591158 1 C py 127 -4.573893 5 C px
130 -4.457159 5 C s 41 3.972868 2 C py
Vector 154 Occ=0.000000D+00 E= 1.015726D+00
MO Center= 1.1D+00, 9.0D-01, 1.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -3.830480 6 C s 69 3.780578 3 C px
283 -3.480673 10 O s 128 3.458278 5 C py
10 3.309717 1 C s 156 -2.994215 6 C px
159 2.977431 6 C s 180 2.472660 7 Cl s
126 2.454211 5 C s 73 2.294662 3 C px
Vector 155 Occ=0.000000D+00 E= 1.029395D+00
MO Center= -2.2D-01, 6.5D-01, -6.9D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.030746 1 C s 14 4.796701 1 C s
127 -3.887049 5 C px 97 3.768925 4 C s
132 -3.601863 5 C py 196 -3.497152 7 Cl s
155 -3.120015 6 C s 68 2.907075 3 C s
98 -2.904669 4 C px 12 -2.847836 1 C py
Vector 156 Occ=0.000000D+00 E= 1.046919D+00
MO Center= -3.7D-02, 5.9D-01, 1.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.482884 6 C s 221 6.788955 8 C s
69 -6.716373 3 C px 130 5.146688 5 C s
97 -4.752976 4 C s 156 4.271518 6 C px
10 -3.613918 1 C s 102 3.512288 4 C px
128 -3.442001 5 C py 98 2.771157 4 C px
Vector 157 Occ=0.000000D+00 E= 1.052656D+00
MO Center= -5.0D-02, 3.4D-01, -9.4D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 9.264168 8 C s 69 -8.035972 3 C px
155 5.437911 6 C s 97 -4.399009 4 C s
98 3.446286 4 C px 128 -3.225621 5 C py
225 3.239676 8 C s 222 -2.903213 8 C px
156 2.868786 6 C px 159 -2.848568 6 C s
Vector 158 Occ=0.000000D+00 E= 1.073087D+00
MO Center= 1.1D+00, 8.0D-01, 1.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 8.038993 10 O s 250 4.602235 9 O s
283 -4.363991 10 O s 73 4.321681 3 C px
221 -4.016526 8 C s 155 3.575941 6 C s
14 3.112735 1 C s 130 -3.087553 5 C s
126 -3.046138 5 C s 68 3.006848 3 C s
Vector 159 Occ=0.000000D+00 E= 1.076267D+00
MO Center= 1.5D+00, 7.7D-01, 4.1D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.778395 2 C s 72 12.370173 3 C s
10 -10.569879 1 C s 14 -8.333736 1 C s
155 8.345975 6 C s 68 -7.245750 3 C s
44 -5.877192 2 C px 41 -5.152902 2 C py
130 -4.335940 5 C s 126 -4.262678 5 C s
Vector 160 Occ=0.000000D+00 E= 1.083282D+00
MO Center= -1.0D-02, 1.3D+00, -3.0D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.162398 3 C s 225 -9.503621 8 C s
39 -8.149792 2 C s 159 7.351785 6 C s
70 6.293478 3 C py 130 -6.056287 5 C s
97 5.569758 4 C s 10 5.532106 1 C s
73 5.301228 3 C px 155 4.280804 6 C s
Vector 161 Occ=0.000000D+00 E= 1.097392D+00
MO Center= 1.2D+00, 8.3D-01, 1.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.558730 3 C s 130 -8.507098 5 C s
68 7.783437 3 C s 97 6.915545 4 C s
39 -6.064397 2 C s 70 5.084943 3 C py
102 -4.872046 4 C px 126 -4.506615 5 C s
127 -4.354708 5 C px 40 -4.309011 2 C px
Vector 162 Occ=0.000000D+00 E= 1.114170D+00
MO Center= 1.1D+00, 2.5D-01, -2.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 18.548207 6 C s 39 16.856692 2 C s
10 -14.460114 1 C s 72 14.487821 3 C s
68 -12.124356 3 C s 130 -12.160140 5 C s
225 -10.567056 8 C s 69 8.536701 3 C px
159 8.454516 6 C s 126 -7.866005 5 C s
Vector 163 Occ=0.000000D+00 E= 1.132096D+00
MO Center= 1.2D+00, 7.8D-01, -3.9D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -8.743493 8 C s 72 8.065429 3 C s
279 -7.315565 10 O s 130 -7.203556 5 C s
159 6.020773 6 C s 126 -5.755891 5 C s
10 -5.345241 1 C s 39 4.663461 2 C s
221 4.038102 8 C s 155 3.440543 6 C s
Vector 164 Occ=0.000000D+00 E= 1.140149D+00
MO Center= 1.1D+00, 5.2D-01, -2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 17.291917 4 C s 126 -12.204774 5 C s
10 -11.006121 1 C s 68 -10.526956 3 C s
72 -8.868534 3 C s 155 7.739798 6 C s
99 5.266575 4 C py 98 -5.212180 4 C px
14 4.747210 1 C s 254 4.728037 9 O s
Vector 165 Occ=0.000000D+00 E= 1.155119D+00
MO Center= 7.4D-01, 6.4D-01, 9.8D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -28.413785 4 C s 10 26.377906 1 C s
126 18.238305 5 C s 39 -17.787206 2 C s
68 17.731794 3 C s 155 -17.601868 6 C s
14 -12.186629 1 C s 69 -9.683381 3 C px
99 -9.462392 4 C py 12 -9.173614 1 C py
Vector 166 Occ=0.000000D+00 E= 1.162818D+00
MO Center= 4.2D-01, 4.8D-01, 1.6D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 33.327556 2 C s 97 30.899725 4 C s
155 30.458700 6 C s 68 -29.029734 3 C s
126 -27.775121 5 C s 10 -26.054298 1 C s
69 20.834711 3 C px 41 -14.313371 2 C py
99 13.947496 4 C py 156 13.308950 6 C px
Vector 167 Occ=0.000000D+00 E= 1.166710D+00
MO Center= 9.8D-01, 1.9D-02, -1.8D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.512719 3 C s 68 -8.673811 3 C s
130 -6.702231 5 C s 126 -6.364414 5 C s
155 5.695665 6 C s 221 5.191668 8 C s
157 -4.094799 6 C py 102 -3.658639 4 C px
14 -3.344088 1 C s 128 -3.173896 5 C py
Vector 168 Occ=0.000000D+00 E= 1.172566D+00
MO Center= 2.8D-01, 6.5D-01, 2.4D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 21.835490 5 C s 39 -17.807189 2 C s
68 14.587921 3 C s 97 -12.794998 4 C s
155 -10.554170 6 C s 10 9.987397 1 C s
98 9.439426 4 C px 127 6.816741 5 C px
156 -6.645738 6 C px 72 6.444371 3 C s
Vector 169 Occ=0.000000D+00 E= 1.192622D+00
MO Center= 3.8D-01, 1.2D-01, -1.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.854153 3 C s 130 -14.492714 5 C s
39 -9.949121 2 C s 221 -9.223034 8 C s
126 8.565523 5 C s 68 8.337706 3 C s
225 -5.400159 8 C s 132 -5.328158 5 C py
250 5.080991 9 O s 41 4.662776 2 C py
Vector 170 Occ=0.000000D+00 E= 1.204029D+00
MO Center= 7.0D-01, 8.0D-01, -1.6D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.160424 3 C s 10 15.143706 1 C s
155 -14.780912 6 C s 221 -11.223994 8 C s
222 7.830432 8 C px 159 6.492470 6 C s
43 -6.411497 2 C s 73 6.352892 3 C px
156 -6.366108 6 C px 69 6.034008 3 C px
Vector 171 Occ=0.000000D+00 E= 1.229039D+00
MO Center= 5.2D-01, 8.7D-01, -9.2D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.012992 3 C s 14 -11.687613 1 C s
225 -10.825480 8 C s 131 -7.367589 5 C px
130 -6.744139 5 C s 10 6.507306 1 C s
159 5.933379 6 C s 221 -4.984192 8 C s
68 -4.307101 3 C s 250 -4.128115 9 O s
Vector 172 Occ=0.000000D+00 E= 1.238538D+00
MO Center= 1.5D+00, 2.2D-01, -1.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.132785 3 C s 126 10.860628 5 C s
155 -9.102632 6 C s 10 7.815859 1 C s
14 -7.846245 1 C s 69 -6.925242 3 C px
130 -6.298088 5 C s 44 -5.682777 2 C px
97 -5.637591 4 C s 98 5.376980 4 C px
Vector 173 Occ=0.000000D+00 E= 1.248886D+00
MO Center= 3.2D-01, 5.8D-01, -1.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.197675 3 C s 130 -10.195160 5 C s
126 9.661464 5 C s 221 -8.270299 8 C s
11 5.897489 1 C px 157 4.862842 6 C py
40 4.539775 2 C px 15 -4.243703 1 C px
43 4.099002 2 C s 98 4.055577 4 C px
Vector 174 Occ=0.000000D+00 E= 1.272942D+00
MO Center= -4.1D-01, 9.5D-01, 1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.532220 3 C s 159 10.736867 6 C s
11 -10.106300 1 C px 40 -9.412609 2 C px
225 -9.154736 8 C s 39 8.499862 2 C s
43 -8.522905 2 C s 15 7.708190 1 C px
130 7.034383 5 C s 155 -6.414612 6 C s
Vector 175 Occ=0.000000D+00 E= 1.286584D+00
MO Center= -4.6D-01, 7.6D-01, 1.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 9.335264 8 C s 39 -8.485543 2 C s
10 7.522165 1 C s 225 6.894853 8 C s
159 -6.516271 6 C s 126 -6.475000 5 C s
69 -6.441573 3 C px 14 -4.815632 1 C s
73 -4.282110 3 C px 130 4.280963 5 C s
Vector 176 Occ=0.000000D+00 E= 1.292555D+00
MO Center= -6.7D-01, 5.3D-01, -2.8D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.452616 3 C s 130 -11.484810 5 C s
126 11.054690 5 C s 225 -8.212415 8 C s
68 -4.883824 3 C s 159 4.576867 6 C s
97 -4.432628 4 C s 155 -3.708753 6 C s
102 -3.266155 4 C px 122 -3.154797 5 C s
Vector 177 Occ=0.000000D+00 E= 1.304823D+00
MO Center= 3.8D-01, 6.1D-01, -1.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.126511 3 C s 155 -9.774775 6 C s
221 -9.093167 8 C s 68 -8.404883 3 C s
159 7.337139 6 C s 225 -6.996175 8 C s
39 6.625993 2 C s 130 -6.511464 5 C s
14 -6.395122 1 C s 250 5.992452 9 O s
Vector 178 Occ=0.000000D+00 E= 1.317032D+00
MO Center= -7.7D-01, 1.1D+00, 3.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 14.477028 1 C s 14 -10.262602 1 C s
72 7.423356 3 C s 157 -6.889315 6 C py
97 -4.878311 4 C s 221 -4.698522 8 C s
126 -4.627726 5 C s 12 -4.422985 1 C py
130 3.982234 5 C s 127 3.861290 5 C px
Vector 179 Occ=0.000000D+00 E= 1.333681D+00
MO Center= -3.5D-01, 7.3D-01, 1.8D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 14.630677 3 C s 72 -9.080068 3 C s
10 -8.540569 1 C s 14 6.758701 1 C s
157 5.124202 6 C py 225 5.146241 8 C s
126 4.958467 5 C s 99 -4.488888 4 C py
159 -4.355879 6 C s 97 -4.126177 4 C s
Vector 180 Occ=0.000000D+00 E= 1.341490D+00
MO Center= -7.1D-01, 1.2D-01, -1.5D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.439313 4 C s 126 -10.695200 5 C s
132 -5.225517 5 C py 196 -5.109813 7 Cl s
68 4.480513 3 C s 98 -4.367677 4 C px
127 -4.278090 5 C px 72 4.076434 3 C s
128 -3.761941 5 C py 39 -3.654444 2 C s
Vector 181 Occ=0.000000D+00 E= 1.348021D+00
MO Center= -3.5D-01, 3.6D-01, 1.0D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.354013 4 C s 132 -6.285371 5 C py
196 -5.851442 7 Cl s 68 -3.724156 3 C s
72 3.354737 3 C s 73 3.251008 3 C px
99 3.104905 4 C py 225 -2.913857 8 C s
16 -2.835344 1 C py 131 -2.615584 5 C px
Vector 182 Occ=0.000000D+00 E= 1.351485D+00
MO Center= -4.0D-01, 3.8D-01, 9.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 19.109936 5 C s 225 -8.233645 8 C s
72 7.848714 3 C s 97 -7.568516 4 C s
68 -6.734888 3 C s 39 5.315283 2 C s
98 5.122546 4 C px 127 4.782783 5 C px
132 -4.385005 5 C py 130 -4.324068 5 C s
Vector 183 Occ=0.000000D+00 E= 1.367189D+00
MO Center= -2.1D-01, 5.6D-01, 8.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.654753 4 C s 68 -8.198027 3 C s
225 -6.941104 8 C s 159 5.545884 6 C s
127 -4.823335 5 C px 155 -4.767330 6 C s
10 4.419888 1 C s 43 -3.945242 2 C s
73 3.742382 3 C px 126 -3.661312 5 C s
Vector 184 Occ=0.000000D+00 E= 1.387890D+00
MO Center= -1.7D-01, 5.4D-01, -1.5D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -11.366180 3 C s 39 11.211074 2 C s
155 10.247643 6 C s 14 8.834745 1 C s
126 -6.910149 5 C s 221 6.029630 8 C s
69 4.968559 3 C px 103 4.602148 4 C py
97 4.335221 4 C s 72 -3.999035 3 C s
Vector 185 Occ=0.000000D+00 E= 1.395073D+00
MO Center= -4.2D-01, 9.8D-01, -9.1D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 16.451519 4 C s 39 -11.339440 2 C s
155 -9.098879 6 C s 68 -8.499265 3 C s
10 7.374165 1 C s 127 -6.009731 5 C px
221 6.006021 8 C s 69 5.241383 3 C px
11 4.852343 1 C px 15 4.777060 1 C px
Vector 186 Occ=0.000000D+00 E= 1.415756D+00
MO Center= 5.8D-01, 7.3D-01, 1.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 9.694688 2 C px 11 9.238374 1 C px
39 -8.817584 2 C s 70 -8.241622 3 C py
157 8.255972 6 C py 127 -7.952001 5 C px
10 6.825844 1 C s 98 -6.338851 4 C px
221 -5.959525 8 C s 68 5.660339 3 C s
Vector 187 Occ=0.000000D+00 E= 1.424730D+00
MO Center= -3.9D-01, 1.2D+00, 1.5D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 24.024117 6 C s 126 -18.690819 5 C s
10 -16.681827 1 C s 130 12.541077 5 C s
68 -11.926869 3 C s 72 -10.914264 3 C s
97 10.812738 4 C s 156 6.138040 6 C px
225 6.077289 8 C s 12 6.044472 1 C py
Vector 188 Occ=0.000000D+00 E= 1.446102D+00
MO Center= -2.5D-01, 6.6D-01, 1.6D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -20.292010 3 C s 39 19.078489 2 C s
97 17.440172 4 C s 10 -13.019863 1 C s
72 12.876008 3 C s 126 -12.411397 5 C s
130 -8.163133 5 C s 221 7.334135 8 C s
159 6.200619 6 C s 225 -5.877402 8 C s
Vector 189 Occ=0.000000D+00 E= 1.458290D+00
MO Center= 6.4D-01, 4.2D-01, 2.9D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 20.312115 3 C py 39 -16.181949 2 C s
97 12.857617 4 C s 99 10.314845 4 C py
126 -8.511066 5 C s 41 8.132748 2 C py
40 -8.070956 2 C px 98 8.038443 4 C px
157 -7.711941 6 C py 155 6.921243 6 C s
Vector 190 Occ=0.000000D+00 E= 1.474908D+00
MO Center= 8.9D-01, 4.8D-01, -2.0D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.129195 3 C s 225 -10.008026 8 C s
155 -8.261492 6 C s 159 6.859499 6 C s
130 -6.128033 5 C s 68 -5.784611 3 C s
221 -5.464912 8 C s 43 -4.813246 2 C s
250 -4.380981 9 O s 235 4.235813 8 C dxx
Vector 191 Occ=0.000000D+00 E= 1.504768D+00
MO Center= 3.7D-02, 4.2D-01, 2.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -21.242983 4 C s 68 20.488660 3 C s
126 18.597373 5 C s 39 -17.316639 2 C s
155 -16.552265 6 C s 10 16.416653 1 C s
14 4.836166 1 C s 156 -4.139140 6 C px
128 4.071425 5 C py 196 -3.713865 7 Cl s
Vector 192 Occ=0.000000D+00 E= 1.519034D+00
MO Center= -4.3D-01, 5.8D-01, -1.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -11.081040 6 C s 10 10.974320 1 C s
39 -10.581566 2 C s 126 8.343405 5 C s
97 -8.281768 4 C s 68 7.578219 3 C s
72 7.180664 3 C s 14 -4.448258 1 C s
98 4.368896 4 C px 127 3.619894 5 C px
Vector 193 Occ=0.000000D+00 E= 1.528224D+00
MO Center= -9.1D-01, 9.8D-01, 1.3D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.217953 1 C s 97 -13.764235 4 C s
130 -11.739661 5 C s 72 -11.248062 3 C s
10 -9.690823 1 C s 16 -9.279011 1 C py
103 7.642039 4 C py 74 -7.420379 3 C py
132 -7.036947 5 C py 68 6.589422 3 C s
Vector 194 Occ=0.000000D+00 E= 1.580242D+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
----- ------------ --------------- ----- ------------ ---------------
68 12.261065 3 C s 39 -10.337329 2 C s
14 -8.128370 1 C s 10 7.351094 1 C s
126 5.993854 5 C s 130 5.917321 5 C s
221 -5.616705 8 C s 97 -5.249275 4 C s
99 -4.670901 4 C py 155 -3.837621 6 C s
Vector 195 Occ=0.000000D+00 E= 1.593677D+00
MO Center= 1.1D+00, 1.1D+00, 1.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 8.099387 8 C s 72 -5.803502 3 C s
68 -5.240224 3 C s 130 5.165383 5 C s
283 -4.890099 10 O s 225 4.046660 8 C s
69 3.843647 3 C px 235 -3.718025 8 C dxx
217 -3.597617 8 C s 39 3.454902 2 C s
Vector 196 Occ=0.000000D+00 E= 1.651234D+00
MO Center= 3.2D-01, 5.9D-01, -2.8D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.259042 3 C s 130 -10.362144 5 C s
225 -5.690597 8 C s 70 5.215792 3 C py
160 5.042013 6 C px 45 4.532449 2 C py
102 -3.517241 4 C px 159 3.340931 6 C s
97 3.175897 4 C s 99 2.930401 4 C py
Vector 197 Occ=0.000000D+00 E= 1.660001D+00
MO Center= 6.0D-01, 9.8D-01, -6.6D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.931322 2 C s 10 -6.509974 1 C s
68 -5.985236 3 C s 72 -3.857631 3 C s
69 3.813432 3 C px 155 3.337402 6 C s
41 -3.284004 2 C py 97 3.179524 4 C s
126 -3.060148 5 C s 86 2.436406 3 C dyz
Vector 198 Occ=0.000000D+00 E= 1.671847D+00
MO Center= 5.2D-01, 4.5D-01, -6.7D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.115211 3 C s 130 -10.203323 5 C s
70 -4.411145 3 C py 221 -4.415711 8 C s
40 4.298949 2 C px 45 3.981886 2 C py
98 -3.890453 4 C px 157 3.434574 6 C py
180 3.362326 7 Cl s 15 -3.125278 1 C px
Vector 199 Occ=0.000000D+00 E= 1.696630D+00
MO Center= -3.1D-01, 1.9D-01, -4.0D-05, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.688621 3 C s 14 -9.172356 1 C s
155 -6.863954 6 C s 68 6.440440 3 C s
103 -4.975393 4 C py 225 -4.487698 8 C s
99 -4.444862 4 C py 126 4.230800 5 C s
131 -3.918938 5 C px 161 3.920937 6 C py
Vector 200 Occ=0.000000D+00 E= 1.755317D+00
MO Center= 1.2D+00, 9.5D-01, 1.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.922422 2 C s 68 -6.492285 3 C s
10 -4.532998 1 C s 155 4.489396 6 C s
72 3.573669 3 C s 97 3.540517 4 C s
196 -3.525135 7 Cl s 126 -3.280532 5 C s
41 -2.916798 2 C py 83 2.913740 3 C dxy
Vector 201 Occ=0.000000D+00 E= 1.792944D+00
MO Center= -1.5D+00, -1.7D+00, 3.0D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -14.712660 7 Cl s 180 14.555489 7 Cl s
97 8.876610 4 C s 155 7.713616 6 C s
132 -7.349148 5 C py 126 -7.154256 5 C s
43 5.907530 2 C s 209 -4.919364 7 Cl dyy
206 -4.593761 7 Cl dxx 211 -4.554496 7 Cl dzz
Vector 202 Occ=0.000000D+00 E= 1.827262D+00
MO Center= -3.6D-01, -9.6D-02, 7.3D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.839460 3 C s 14 -3.768190 1 C s
68 -3.641519 3 C s 170 -3.375673 6 C dxy
97 2.941510 4 C s 141 2.720822 5 C dxy
112 2.686209 4 C dxy 127 -2.468034 5 C px
69 2.119088 3 C px 40 2.039781 2 C px
Vector 203 Occ=0.000000D+00 E= 1.868321D+00
MO Center= 2.3D+00, 1.7D-01, -1.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 2.933579 8 C dxx 180 2.595305 7 Cl s
250 -2.559513 9 O s 14 2.189430 1 C s
217 2.178572 8 C s 238 2.104039 8 C dyy
82 -2.066817 3 C dxx 155 2.075511 6 C s
127 2.026909 5 C px 97 -1.768582 4 C s
Vector 204 Occ=0.000000D+00 E= 1.912339D+00
MO Center= 6.9D-02, 5.1D-01, 4.8D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.498227 3 C py 10 5.122264 1 C s
155 -4.669999 6 C s 39 -3.852466 2 C s
97 3.734559 4 C s 12 -3.576730 1 C py
157 -3.476917 6 C py 83 3.361520 3 C dxy
99 2.671570 4 C py 170 2.583016 6 C dxy
Vector 205 Occ=0.000000D+00 E= 1.959569D+00
MO Center= -4.1D-01, 8.2D-01, 4.1D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.204724 2 C s 27 -3.819119 1 C dyy
320 -3.640825 13 H s 10 -3.301906 1 C s
114 3.281697 4 C dyy 225 3.295098 8 C s
169 3.264649 6 C dxx 159 -3.143149 6 C s
11 -3.124937 1 C px 330 -3.066198 14 H s
Vector 206 Occ=0.000000D+00 E= 1.976009D+00
MO Center= -4.9D-01, 4.1D-01, -9.9D-03, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 5.591571 7 Cl s 25 5.004525 1 C dxy
10 4.758300 1 C s 54 4.677309 2 C dxy
14 4.405076 1 C s 180 -4.377093 7 Cl s
72 -4.165114 3 C s 39 -3.438148 2 C s
170 3.177294 6 C dxy 131 2.546614 5 C px
Vector 207 Occ=0.000000D+00 E= 1.987750D+00
MO Center= -7.5D-01, 1.2D-01, -1.1D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.250343 1 C s 196 -5.964177 7 Cl s
97 -5.336708 4 C s 155 -5.355410 6 C s
320 5.165570 13 H s 126 5.025025 5 C s
180 4.966633 7 Cl s 169 -4.742289 6 C dxx
72 4.433045 3 C s 112 4.239803 4 C dxy
Vector 208 Occ=0.000000D+00 E= 2.021399D+00
MO Center= 3.7D-01, -2.4D-02, -4.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 4.430066 5 C dxy 112 4.130844 4 C dxy
72 3.326620 3 C s 111 -3.190887 4 C dxx
320 3.192376 13 H s 85 3.076890 3 C dyy
169 -2.854440 6 C dxx 330 2.812122 14 H s
68 2.665200 3 C s 25 -2.559085 1 C dxy
Vector 209 Occ=0.000000D+00 E= 2.032872D+00
MO Center= 1.7D+00, 7.7D-01, 5.2D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.070945 3 C s 97 -4.198251 4 C s
196 -3.651152 7 Cl s 126 3.361097 5 C s
180 3.341653 7 Cl s 155 -2.771238 6 C s
128 2.602301 5 C py 225 2.465392 8 C s
159 -2.378099 6 C s 43 2.235480 2 C s
Vector 210 Occ=0.000000D+00 E= 2.102194D+00
MO Center= -3.1D-01, 2.6D-01, 7.6D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.421627 5 C s 155 -7.618777 6 C s
10 7.456767 1 C s 97 -6.261133 4 C s
39 -5.871965 2 C s 141 -5.813298 5 C dxy
72 5.444796 3 C s 35 -5.149121 2 C s
156 -5.155239 6 C px 330 -4.883284 14 H s
Vector 211 Occ=0.000000D+00 E= 2.149850D+00
MO Center= 1.4D+00, 6.4D-01, 1.1D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.340822 3 C s 54 5.034915 2 C dxy
82 -4.500384 3 C dxx 310 -4.466112 12 H s
112 -4.111228 4 C dxy 39 -4.089503 2 C s
221 -3.558224 8 C s 320 -3.366427 13 H s
25 3.290011 1 C dxy 56 3.206616 2 C dyy
Vector 212 Occ=0.000000D+00 E= 2.204877D+00
MO Center= 6.7D-01, 4.7D-01, -6.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.732430 3 C s 112 6.239064 4 C dxy
85 -5.574720 3 C dyy 6 -4.916765 1 C s
53 4.316983 2 C dxx 151 4.227077 6 C s
225 -4.054430 8 C s 39 3.958258 2 C s
320 3.929222 13 H s 172 3.899101 6 C dyy
Vector 213 Occ=0.000000D+00 E= 2.255134D+00
MO Center= -1.2D-01, 7.6D-01, 3.6D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 11.247408 1 C dxy 300 10.973400 11 H s
10 9.278099 1 C s 54 8.305698 2 C dxy
310 -8.112328 12 H s 27 -7.609932 1 C dyy
169 7.316702 6 C dxx 330 -7.172245 14 H s
39 -6.976162 2 C s 6 -6.304671 1 C s
Vector 214 Occ=0.000000D+00 E= 2.261290D+00
MO Center= -2.0D+00, -2.3D+00, 2.2D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -2.121462 7 Cl pz 189 1.935711 7 Cl pz
195 1.244035 7 Cl pz 72 0.869383 3 C s
183 -0.755004 7 Cl pz 130 -0.559581 5 C s
199 -0.550964 7 Cl pz 225 -0.530543 8 C s
279 -0.460035 10 O s 221 -0.451532 8 C s
Vector 215 Occ=0.000000D+00 E= 2.289308D+00
MO Center= 2.3D+00, 1.6D+00, 3.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 7.315513 15 H s 279 -4.624640 10 O s
68 -4.253669 3 C s 69 -3.794961 3 C px
222 -3.773114 8 C px 281 -3.630019 10 O py
280 3.254684 10 O px 14 -2.773288 1 C s
73 -2.244598 3 C px 64 2.215878 3 C s
Vector 216 Occ=0.000000D+00 E= 2.347026D+00
MO Center= -1.7D+00, -2.0D+00, 6.8D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 3.201474 10 O s 202 1.619249 7 Cl dxz
72 1.535568 3 C s 25 -1.267139 1 C dxy
280 -1.241806 10 O px 310 1.240403 12 H s
54 -1.127329 2 C dxy 300 -1.124653 11 H s
82 1.099881 3 C dxx 208 -1.068077 7 Cl dxz
Vector 217 Occ=0.000000D+00 E= 2.362537D+00
MO Center= 8.6D-01, 1.8D-01, 6.4D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 10.113128 10 O s 25 -4.251371 1 C dxy
300 -3.990485 11 H s 310 3.952829 12 H s
280 -3.767091 10 O px 54 -3.574837 2 C dxy
217 -3.446498 8 C s 56 -3.215045 2 C dyy
223 -3.200220 8 C py 82 3.161365 3 C dxx
Vector 218 Occ=0.000000D+00 E= 2.393551D+00
MO Center= -2.3D-01, -9.2D-01, 4.6D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 6.876059 10 O s 39 4.230944 2 C s
10 -3.970023 1 C s 310 3.975708 12 H s
56 -3.922133 2 C dyy 236 -3.215143 8 C dxy
14 2.859816 1 C s 35 -2.855603 2 C s
82 2.722831 3 C dxx 54 -2.649903 2 C dxy
Vector 219 Occ=0.000000D+00 E= 2.414794D+00
MO Center= -1.6D+00, -1.9D+00, 6.6D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -5.452555 5 C s 72 5.035070 3 C s
126 -4.625591 5 C s 39 3.126993 2 C s
98 -2.537863 4 C px 236 -2.123293 8 C dxy
102 -1.911954 4 C px 70 -1.901395 3 C py
169 -1.874305 6 C dxx 56 -1.836078 2 C dyy
Vector 220 Occ=0.000000D+00 E= 2.454095D+00
MO Center= 3.0D-01, -1.0D-01, 1.1D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
236 5.804354 8 C dxy 83 5.624953 3 C dxy
10 5.384857 1 C s 300 5.112153 11 H s
25 5.028014 1 C dxy 310 -4.716387 12 H s
56 4.680726 2 C dyy 39 -4.638504 2 C s
35 3.769987 2 C s 27 -3.681256 1 C dyy
Vector 221 Occ=0.000000D+00 E= 2.479790D+00
MO Center= -2.0D+00, -2.3D+00, 1.2D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 1.720452 7 Cl dyz 210 -1.516231 7 Cl dyz
202 0.829785 7 Cl dxz 208 -0.731871 7 Cl dxz
144 -0.610988 5 C dyz 225 0.570297 8 C s
72 -0.563217 3 C s 129 0.477976 5 C pz
159 -0.475820 6 C s 236 0.438431 8 C dxy
Vector 222 Occ=0.000000D+00 E= 2.569813D+00
MO Center= 2.6D+00, -1.5D-01, -3.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 11.679654 9 O s 217 -4.715500 8 C s
223 4.382419 8 C py 252 4.160575 9 O py
39 3.932234 2 C s 225 3.811342 8 C s
251 -3.396061 9 O px 283 -3.132836 10 O s
238 -3.024254 8 C dyy 222 -2.754312 8 C px
Vector 223 Occ=0.000000D+00 E= 2.576524D+00
MO Center= 2.2D+00, 8.8D-01, 1.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.244548 3 C s 14 -4.686501 1 C s
130 -4.209704 5 C s 44 -3.535517 2 C px
221 -3.205736 8 C s 102 -2.340824 4 C px
340 -2.335301 15 H s 196 -2.105913 7 Cl s
238 1.981687 8 C dyy 131 -1.960207 5 C px
Vector 224 Occ=0.000000D+00 E= 2.609715D+00
MO Center= -8.4D-01, 1.1D-01, -1.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.096505 4 C s 126 -3.047466 5 C s
68 -2.085017 3 C s 72 -2.021583 3 C s
250 1.683491 9 O s 10 -1.573857 1 C s
39 1.565618 2 C s 180 1.427667 7 Cl s
196 1.227630 7 Cl s 169 -1.045813 6 C dxx
Vector 225 Occ=0.000000D+00 E= 2.622225D+00
MO Center= -1.5D+00, -1.7D+00, 9.9D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.264682 5 C s 155 -7.278078 6 C s
10 5.682205 1 C s 180 -4.223185 7 Cl s
39 -4.140435 2 C s 97 -3.947642 4 C s
68 3.917736 3 C s 169 3.685439 6 C dxx
330 -3.400372 14 H s 320 -2.740176 13 H s
Vector 226 Occ=0.000000D+00 E= 2.641634D+00
MO Center= -1.5D+00, -1.8D+00, 5.1D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.812763 4 C s 155 -5.900878 6 C s
127 -5.512655 5 C px 39 -3.454240 2 C s
70 3.273615 3 C py 10 3.205077 1 C s
98 -2.502518 4 C px 126 -2.392530 5 C s
112 2.351199 4 C dxy 223 -2.059281 8 C py
Vector 227 Occ=0.000000D+00 E= 2.718264D+00
MO Center= 1.9D+00, 1.4D+00, 2.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.657502 4 C s 279 -2.377345 10 O s
225 2.212985 8 C s 14 -2.188482 1 C s
159 -2.085377 6 C s 44 -2.028919 2 C px
68 -1.851972 3 C s 126 -1.826260 5 C s
235 1.702861 8 C dxx 222 -1.571919 8 C px
Vector 228 Occ=0.000000D+00 E= 2.770044D+00
MO Center= -1.3D+00, 5.3D-01, 1.5D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.235400 1 C pz 125 -1.177891 5 C pz
5 -0.914891 1 C pz 121 0.854818 5 C pz
221 0.789780 8 C s 72 -0.774423 3 C s
173 -0.739982 6 C dyz 133 -0.586209 5 C pz
129 0.501375 5 C pz 39 -0.485361 2 C s
Vector 229 Occ=0.000000D+00 E= 2.788323D+00
MO Center= -1.2D+00, 4.7D-01, 1.4D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.125497 1 C s 154 -1.356481 6 C pz
72 -1.227915 3 C s 150 0.986536 6 C pz
69 0.860938 3 C px 44 0.852145 2 C px
279 0.840494 10 O s 300 0.831767 11 H s
39 0.811072 2 C s 40 -0.788394 2 C px
Vector 230 Occ=0.000000D+00 E= 2.809376D+00
MO Center= -7.1D-01, 5.5D-01, 6.9D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.665850 11 H s 14 3.277766 1 C s
69 2.945477 3 C px 27 -2.483775 1 C dyy
25 2.456794 1 C dxy 130 -2.273494 5 C s
159 2.141791 6 C s 6 -2.091208 1 C s
141 -1.978132 5 C dxy 225 -1.975773 8 C s
Vector 231 Occ=0.000000D+00 E= 2.840702D+00
MO Center= -9.3D-02, 6.5D-01, 1.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 2.386000 11 H s 320 -2.083895 13 H s
159 2.066625 6 C s 69 1.998666 3 C px
112 -1.954625 4 C dxy 97 1.944883 4 C s
221 -1.866980 8 C s 83 -1.670192 3 C dxy
16 1.618857 1 C py 114 1.621125 4 C dyy
Vector 232 Occ=0.000000D+00 E= 2.865329D+00
MO Center= 2.7D-01, 5.8D-01, -2.5D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.162424 3 C s 14 -2.646196 1 C s
97 1.569857 4 C s 221 -1.528752 8 C s
283 1.309457 10 O s 127 -1.211818 5 C px
300 1.047577 11 H s 126 -1.016765 5 C s
320 -1.018724 13 H s 96 0.988445 4 C pz
Vector 233 Occ=0.000000D+00 E= 2.889825D+00
MO Center= -1.4D-01, 1.6D-01, -2.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 2.362052 5 C dxy 310 2.297449 12 H s
180 -2.207933 7 Cl s 191 -1.893412 7 Cl py
169 -1.836985 6 C dxx 143 1.782251 5 C dyy
41 -1.626775 2 C py 330 1.626938 14 H s
128 -1.314826 5 C py 127 -1.228114 5 C px
Vector 234 Occ=0.000000D+00 E= 2.902168D+00
MO Center= 1.9D-01, 1.8D-01, -1.6D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.705619 5 C s 14 -2.972161 1 C s
141 -2.277690 5 C dxy 132 1.865579 5 C py
180 1.846662 7 Cl s 310 -1.769038 12 H s
191 1.687861 7 Cl py 169 1.619177 6 C dxx
161 1.603334 6 C py 16 1.506030 1 C py
Vector 235 Occ=0.000000D+00 E= 2.991783D+00
MO Center= -9.7D-01, 6.7D-01, 2.0D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 5.383424 14 H s 155 5.045246 6 C s
156 4.648999 6 C px 68 3.905248 3 C s
39 -3.639985 2 C s 69 -3.590471 3 C px
41 3.542393 2 C py 169 -2.947142 6 C dxx
310 -2.862480 12 H s 97 -2.837033 4 C s
Vector 236 Occ=0.000000D+00 E= 3.004917D+00
MO Center= -3.5D-01, -1.2D-01, -2.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.641348 4 C s 320 4.344204 13 H s
99 4.224433 4 C py 10 3.703987 1 C s
39 -3.619067 2 C s 126 -3.509844 5 C s
98 -3.137871 4 C px 310 -2.949698 12 H s
93 -2.916879 4 C s 128 -2.856662 5 C py
Vector 237 Occ=0.000000D+00 E= 3.028939D+00
MO Center= -3.6D-01, 4.2D-01, -9.8D-04, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 3.869252 8 C s 130 3.657146 5 C s
72 -3.484678 3 C s 159 -3.354343 6 C s
10 -3.327235 1 C s 73 -2.765712 3 C px
97 -2.657190 4 C s 102 2.397601 4 C px
320 -2.378214 13 H s 14 -2.313968 1 C s
Vector 238 Occ=0.000000D+00 E= 3.048232D+00
MO Center= -4.1D-01, 4.9D-01, 8.9D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -1.615187 10 O s 225 1.598735 8 C s
10 1.578458 1 C s 130 1.576196 5 C s
72 -1.329164 3 C s 221 1.205011 8 C s
320 1.185326 13 H s 155 -1.125073 6 C s
97 1.042391 4 C s 236 0.977446 8 C dxy
Vector 239 Occ=0.000000D+00 E= 3.087710D+00
MO Center= -3.4D-01, 6.2D-01, 5.0D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.745841 6 C s 126 -1.363236 5 C s
68 1.171929 3 C s 10 -1.131209 1 C s
156 1.136035 6 C px 330 1.126149 14 H s
128 -0.953700 5 C py 320 0.944285 13 H s
11 -0.839803 1 C px 14 -0.843698 1 C s
Vector 240 Occ=0.000000D+00 E= 3.123723D+00
MO Center= -6.5D-01, 5.5D-01, 6.4D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 -0.930473 3 C pz 125 -0.914478 5 C pz
38 0.852480 2 C pz 154 0.837143 6 C pz
28 0.800672 1 C dyz 9 -0.764722 1 C pz
96 0.702520 4 C pz 84 0.673987 3 C dxz
57 -0.645037 2 C dyz 126 0.640289 5 C s
Vector 241 Occ=0.000000D+00 E= 3.146255D+00
MO Center= 8.5D-01, 6.9D-01, 7.3D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 5.948046 10 O s 126 4.387875 5 C s
39 -4.265597 2 C s 225 3.398327 8 C s
97 -3.185499 4 C s 283 -3.111881 10 O s
68 2.548817 3 C s 10 2.363032 1 C s
159 -2.348505 6 C s 320 -2.331591 13 H s
Vector 242 Occ=0.000000D+00 E= 3.169617D+00
MO Center= 1.8D+00, 5.6D-02, -3.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 8.222766 9 O s 97 -5.782365 4 C s
225 2.931086 8 C s 68 2.898208 3 C s
126 2.844518 5 C s 69 -2.772979 3 C px
279 -2.741569 10 O s 254 -2.657164 9 O s
159 -2.462452 6 C s 267 -2.347889 9 O dyy
Vector 243 Occ=0.000000D+00 E= 3.197144D+00
MO Center= -3.0D-01, 2.8D-01, -1.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.100602 5 C s 97 -3.813594 4 C s
69 -3.039259 3 C px 250 -2.948207 9 O s
99 -2.778049 4 C py 10 2.646370 1 C s
300 -2.603837 11 H s 221 2.504386 8 C s
68 2.218697 3 C s 56 -2.025688 2 C dyy
Vector 244 Occ=0.000000D+00 E= 3.210146D+00
MO Center= 5.6D-01, 6.1D-01, 4.3D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.312642 4 C s 72 -3.895237 3 C s
10 -3.574416 1 C s 279 3.210858 10 O s
225 3.019440 8 C s 39 2.732249 2 C s
283 -2.431886 10 O s 155 2.283787 6 C s
127 -2.149128 5 C px 159 -2.152973 6 C s
Vector 245 Occ=0.000000D+00 E= 3.222054D+00
MO Center= -1.3D-03, 2.6D-01, -3.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.209203 6 C s 130 -4.599645 5 C s
39 4.067373 2 C s 68 -3.260174 3 C s
10 -3.231028 1 C s 72 3.244317 3 C s
97 3.094298 4 C s 250 -2.451282 9 O s
132 -2.410085 5 C py 12 2.040950 1 C py
Vector 246 Occ=0.000000D+00 E= 3.259438D+00
MO Center= -1.7D-03, 5.6D-01, -6.3D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.970002 5 C s 72 -2.668122 3 C s
225 2.433868 8 C s 97 -2.157461 4 C s
10 1.941242 1 C s 159 -1.685868 6 C s
14 -1.577005 1 C s 126 -1.427812 5 C s
279 1.359515 10 O s 157 -1.137165 6 C py
Vector 247 Occ=0.000000D+00 E= 3.286787D+00
MO Center= -1.1D-01, 8.4D-01, 1.7D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.448213 3 C s 10 2.753864 1 C s
97 -2.606349 4 C s 279 1.996418 10 O s
130 1.890893 5 C s 126 -1.675490 5 C s
155 -1.431445 6 C s 310 -1.275115 12 H s
99 -1.229271 4 C py 41 1.191676 2 C py
Vector 248 Occ=0.000000D+00 E= 3.296673D+00
MO Center= -1.7D-01, 2.7D-01, -3.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.308747 1 C s 126 -2.084992 5 C s
279 1.798563 10 O s 130 1.640684 5 C s
97 -1.487570 4 C s 157 -1.402310 6 C py
72 -1.371605 3 C s 250 -1.344921 9 O s
310 -1.134255 12 H s 68 1.001690 3 C s
Vector 249 Occ=0.000000D+00 E= 3.316901D+00
MO Center= -2.5D-01, 4.6D-01, -2.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.161597 1 C s 97 -2.915535 4 C s
68 2.759820 3 C s 72 2.057334 3 C s
221 -1.830954 8 C s 250 -1.812008 9 O s
16 1.635118 1 C py 43 -1.540673 2 C s
225 -1.511385 8 C s 14 -1.445479 1 C s
Vector 250 Occ=0.000000D+00 E= 3.335225D+00
MO Center= -7.1D-01, 5.5D-01, 2.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.623240 4 C s 10 -3.204098 1 C s
39 -2.931705 2 C s 70 2.612622 3 C py
14 2.160023 1 C s 16 -1.819501 1 C py
279 1.569423 10 O s 40 -1.523184 2 C px
68 1.483304 3 C s 170 -1.482904 6 C dxy
Vector 251 Occ=0.000000D+00 E= 3.341279D+00
MO Center= -7.4D-01, 7.4D-01, 3.5D-04, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -5.973938 3 C s 10 5.875740 1 C s
97 -5.712588 4 C s 130 5.679505 5 C s
155 -4.509306 6 C s 68 3.088348 3 C s
156 -2.946325 6 C px 15 2.500926 1 C px
128 2.279863 5 C py 70 -2.206022 3 C py
Vector 252 Occ=0.000000D+00 E= 3.350970D+00
MO Center= -4.0D-01, 5.3D-01, -9.9D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.369996 1 C s 39 -6.188505 2 C s
72 4.562497 3 C s 68 -4.424265 3 C s
126 4.430588 5 C s 97 -3.970307 4 C s
330 -3.140463 14 H s 11 2.906657 1 C px
40 2.366194 2 C px 6 -2.288357 1 C s
Vector 253 Occ=0.000000D+00 E= 3.367504D+00
MO Center= 2.1D-01, 5.9D-01, -1.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.438831 2 C s 68 -7.303762 3 C s
155 6.189964 6 C s 10 -5.642664 1 C s
72 -5.586988 3 C s 126 -4.239110 5 C s
41 -3.292563 2 C py 97 3.228287 4 C s
12 2.822810 1 C py 99 2.659086 4 C py
Vector 254 Occ=0.000000D+00 E= 3.396456D+00
MO Center= -5.3D-01, 7.4D-01, -1.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.031822 3 C s 39 -2.936651 2 C s
41 2.559639 2 C py 130 -2.559651 5 C s
68 2.394070 3 C s 69 -2.370705 3 C px
160 2.371474 6 C px 330 1.937349 14 H s
70 1.837112 3 C py 156 1.770308 6 C px
Vector 255 Occ=0.000000D+00 E= 3.406884D+00
MO Center= -1.7D-01, 3.0D-01, -6.4D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -8.705942 2 C s 155 -8.619238 6 C s
10 8.511475 1 C s 68 6.839096 3 C s
12 -4.532064 1 C py 156 -4.534829 6 C px
126 4.344966 5 C s 221 -4.116960 8 C s
70 3.732695 3 C py 11 3.024796 1 C px
Vector 256 Occ=0.000000D+00 E= 3.430070D+00
MO Center= 2.1D-01, 2.9D-01, 1.5D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.239450 5 C s 279 -6.010251 10 O s
155 -5.567131 6 C s 97 -5.336225 4 C s
68 4.112337 3 C s 250 4.036654 9 O s
10 3.873268 1 C s 99 -3.374423 4 C py
128 3.329453 5 C py 223 3.110477 8 C py
Vector 257 Occ=0.000000D+00 E= 3.438231D+00
MO Center= 6.2D-01, 7.0D-01, -2.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.814521 4 C s 126 -3.454003 5 C s
39 -2.774672 2 C s 279 2.198064 10 O s
70 2.186927 3 C py 72 -1.863972 3 C s
99 1.505624 4 C py 128 -1.402402 5 C py
10 1.361932 1 C s 237 -1.316382 8 C dxz
Vector 258 Occ=0.000000D+00 E= 3.451027D+00
MO Center= 2.6D-02, 6.1D-01, -6.2D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.510961 1 C s 279 2.173290 10 O s
25 -1.960481 1 C dxy 69 1.748502 3 C px
221 -1.736070 8 C s 54 -1.564517 2 C dxy
99 1.563225 4 C py 130 -1.523139 5 C s
10 -1.345105 1 C s 310 1.313725 12 H s
Vector 259 Occ=0.000000D+00 E= 3.475639D+00
MO Center= -2.3D-01, 1.0D+00, -5.3D-05, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.662090 3 C s 97 -4.647879 4 C s
14 4.538913 1 C s 126 4.433048 5 C s
155 -4.125712 6 C s 72 -3.789043 3 C s
12 -3.523931 1 C py 10 3.204880 1 C s
156 -3.180372 6 C px 70 -2.896315 3 C py
Vector 260 Occ=0.000000D+00 E= 3.501911D+00
MO Center= -4.1D-01, 4.6D-01, 6.5D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.324149 3 C s 155 -6.538000 6 C s
10 6.129900 1 C s 130 -6.149435 5 C s
68 4.620803 3 C s 126 4.493602 5 C s
41 3.530500 2 C py 225 -3.483230 8 C s
97 -3.301880 4 C s 12 -3.050193 1 C py
Vector 261 Occ=0.000000D+00 E= 3.533187D+00
MO Center= 7.3D-02, 3.9D-01, -3.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.403509 5 C s 221 -6.259120 8 C s
155 -5.764621 6 C s 68 4.311314 3 C s
128 3.272641 5 C py 97 -3.205308 4 C s
98 2.408855 4 C px 156 -2.398187 6 C px
310 -2.165866 12 H s 10 2.118837 1 C s
Vector 262 Occ=0.000000D+00 E= 3.543874D+00
MO Center= -8.0D-01, 8.5D-01, 2.2D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 1.873993 8 C s 72 1.858830 3 C s
279 -1.627934 10 O s 10 1.566675 1 C s
130 -1.468544 5 C s 225 -1.383030 8 C s
39 -1.208516 2 C s 69 -1.185118 3 C px
54 -1.161257 2 C dxy 40 1.087488 2 C px
Vector 263 Occ=0.000000D+00 E= 3.556331D+00
MO Center= -6.4D-01, 4.2D-01, 1.5D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.530179 2 C s 69 2.475778 3 C px
97 2.249694 4 C s 10 -1.944891 1 C s
250 -1.779540 9 O s 221 -1.660811 8 C s
279 1.507265 10 O s 223 -1.369790 8 C py
222 1.318948 8 C px 68 -1.259147 3 C s
Vector 264 Occ=0.000000D+00 E= 3.566209D+00
MO Center= -7.3D-02, 6.5D-01, 1.4D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.745146 3 C s 97 -3.068788 4 C s
10 2.671013 1 C s 68 2.468975 3 C s
130 -2.460722 5 C s 69 -2.149645 3 C px
279 -1.999883 10 O s 45 1.737002 2 C py
40 1.716004 2 C px 70 -1.693649 3 C py
Vector 265 Occ=0.000000D+00 E= 3.578704D+00
MO Center= -4.1D-01, 3.9D-01, 7.8D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.805335 4 C s 68 -3.986724 3 C s
39 2.464396 2 C s 99 2.450486 4 C py
69 2.399594 3 C px 330 2.281962 14 H s
320 1.745900 13 H s 250 -1.679246 9 O s
159 1.661385 6 C s 73 1.631902 3 C px
Vector 266 Occ=0.000000D+00 E= 3.605380D+00
MO Center= -3.0D-01, 1.6D-01, 6.5D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.602005 2 C s 68 -3.591023 3 C s
69 3.393497 3 C px 10 -2.988627 1 C s
97 2.972245 4 C s 126 -2.369860 5 C s
221 -2.050871 8 C s 41 -1.822080 2 C py
99 1.793255 4 C py 330 1.728281 14 H s
Vector 267 Occ=0.000000D+00 E= 3.609711D+00
MO Center= 1.9D-01, 8.8D-01, -1.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.689127 2 C s 68 -8.769970 3 C s
126 -8.728605 5 C s 10 -8.265299 1 C s
97 7.382686 4 C s 69 7.231332 3 C px
155 6.930766 6 C s 41 -4.779708 2 C py
300 -4.586704 11 H s 221 -4.439001 8 C s
Vector 268 Occ=0.000000D+00 E= 3.653293D+00
MO Center= 1.0D+00, 6.4D-01, -2.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.560183 3 C s 225 -4.523590 8 C s
10 -4.359026 1 C s 69 4.300294 3 C px
155 4.138301 6 C s 39 3.888815 2 C s
159 3.721418 6 C s 130 -3.392152 5 C s
222 3.274429 8 C px 126 -3.076777 5 C s
Vector 269 Occ=0.000000D+00 E= 3.683212D+00
MO Center= -4.6D-01, 5.5D-01, 4.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.259143 6 C s 126 -3.331235 5 C s
221 -3.294281 8 C s 225 2.781245 8 C s
69 2.418699 3 C px 10 -2.354231 1 C s
14 -2.084932 1 C s 53 -2.094379 2 C dxx
127 2.024352 5 C px 159 -2.019940 6 C s
Vector 270 Occ=0.000000D+00 E= 3.695573D+00
MO Center= -1.4D-01, 4.0D-01, -3.1D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -3.996248 6 C s 39 -3.818877 2 C s
10 3.798686 1 C s 69 -3.063669 3 C px
126 2.872655 5 C s 84 2.073340 3 C dxz
320 -2.069992 13 H s 93 1.915902 4 C s
111 1.725048 4 C dxx 98 1.699905 4 C px
Vector 271 Occ=0.000000D+00 E= 3.729003D+00
MO Center= -1.5D-01, 7.4D-01, 3.7D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 3.160572 8 C s 159 -2.522939 6 C s
69 2.012211 3 C px 43 1.867133 2 C s
130 -1.844085 5 C s 15 -1.762576 1 C px
11 1.472648 1 C px 161 -1.339035 6 C py
16 -1.312649 1 C py 64 -1.301526 3 C s
Vector 272 Occ=0.000000D+00 E= 3.735882D+00
MO Center= -7.8D-01, 7.2D-01, 2.3D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -7.793371 3 C s 39 7.308516 2 C s
155 7.332890 6 C s 97 6.796830 4 C s
126 -6.479153 5 C s 10 -5.656522 1 C s
14 -5.113150 1 C s 41 -4.655125 2 C py
69 3.922564 3 C px 128 -3.524690 5 C py
Vector 273 Occ=0.000000D+00 E= 3.759463D+00
MO Center= 3.2D-01, 5.8D-01, -4.1D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 4.188091 3 C py 279 3.639568 10 O s
250 -3.465270 9 O s 97 3.267851 4 C s
310 3.040544 12 H s 39 -2.897941 2 C s
300 -2.873908 11 H s 56 -2.587181 2 C dyy
35 -2.354627 2 C s 223 -2.174541 8 C py
Vector 274 Occ=0.000000D+00 E= 3.782840D+00
MO Center= 7.0D-01, 4.8D-01, -2.8D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.682342 1 C s 72 -3.641718 3 C s
44 2.880479 2 C px 68 2.784732 3 C s
221 -2.676477 8 C s 225 -2.585879 8 C s
56 -2.417185 2 C dyy 159 2.211171 6 C s
35 -1.896515 2 C s 83 -1.828992 3 C dxy
Vector 275 Occ=0.000000D+00 E= 3.812703D+00
MO Center= 1.8D+00, 2.0D+00, 5.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 3.562096 3 C px 155 3.539483 6 C s
39 3.284390 2 C s 97 3.072732 4 C s
126 -3.071799 5 C s 10 -2.829085 1 C s
41 -2.628414 2 C py 68 -2.352521 3 C s
221 -1.712993 8 C s 99 1.560694 4 C py
Vector 276 Occ=0.000000D+00 E= 3.882723D+00
MO Center= 2.1D-01, 6.0D-01, 2.6D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 13.867601 4 C s 126 -13.357439 5 C s
155 10.637812 6 C s 68 -10.215479 3 C s
10 -9.174832 1 C s 25 7.697484 1 C dxy
39 7.428364 2 C s 54 5.556926 2 C dxy
156 5.104223 6 C px 300 4.732612 11 H s
Vector 277 Occ=0.000000D+00 E= 3.932141D+00
MO Center= -1.4D+00, 1.4D+00, 2.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.871136 3 C s 126 6.756384 5 C s
97 -6.093964 4 C s 39 -5.666809 2 C s
155 -5.052770 6 C s 10 4.231118 1 C s
25 -3.729057 1 C dxy 54 -3.023422 2 C dxy
69 -2.305721 3 C px 156 -2.192808 6 C px
Vector 278 Occ=0.000000D+00 E= 3.942269D+00
MO Center= 3.6D-01, 7.3D-01, -2.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.765452 2 C s 68 -9.693152 3 C s
126 -7.991489 5 C s 155 6.178108 6 C s
97 5.360711 4 C s 10 -5.301566 1 C s
25 4.611375 1 C dxy 41 -3.919411 2 C py
112 -3.649740 4 C dxy 70 -3.346522 3 C py
Vector 279 Occ=0.000000D+00 E= 3.952411D+00
MO Center= -4.3D-01, 6.6D-01, 2.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -7.562788 5 C s 97 7.459568 4 C s
68 -6.143354 3 C s 155 4.847212 6 C s
10 -4.728440 1 C s 39 4.457098 2 C s
54 4.455750 2 C dxy 83 -3.964732 3 C dxy
25 3.602048 1 C dxy 99 3.319189 4 C py
Vector 280 Occ=0.000000D+00 E= 3.980129D+00
MO Center= -1.2D+00, 3.6D-01, 2.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.781352 3 C s 39 -1.484323 2 C s
126 1.456397 5 C s 221 -1.397618 8 C s
83 1.346062 3 C dxy 97 -1.146721 4 C s
10 1.061439 1 C s 14 1.041508 1 C s
225 -0.904355 8 C s 25 -0.822175 1 C dxy
Vector 281 Occ=0.000000D+00 E= 3.986568D+00
MO Center= 3.6D-01, 9.3D-02, -4.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.005957 2 C s 130 -1.597333 5 C s
10 -1.362739 1 C s 72 1.203943 3 C s
83 -1.199357 3 C dxy 126 -1.074529 5 C s
68 -1.001839 3 C s 325 -0.861048 13 H pz
221 0.826140 8 C s 40 -0.816584 2 C px
Vector 282 Occ=0.000000D+00 E= 3.998152D+00
MO Center= -7.9D-01, 1.6D+00, -3.0D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -1.123805 8 C s 83 1.061129 3 C dxy
56 0.850003 2 C dyy 315 -0.718527 12 H pz
318 0.689552 12 H pz 305 0.680689 11 H pz
39 -0.674334 2 C s 308 -0.667401 11 H pz
57 -0.636533 2 C dyz 196 -0.633612 7 Cl s
Vector 283 Occ=0.000000D+00 E= 4.039939D+00
MO Center= -2.2D-01, 6.7D-01, 7.6D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.330734 3 C s 39 -3.893574 2 C s
155 3.523940 6 C s 97 -3.414687 4 C s
54 3.172177 2 C dxy 72 -3.123362 3 C s
225 2.673776 8 C s 151 -2.429320 6 C s
112 -2.393724 4 C dxy 310 -2.212318 12 H s
Vector 284 Occ=0.000000D+00 E= 4.073768D+00
MO Center= 1.6D-02, 8.7D-01, 9.9D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.179946 4 C s 320 3.474984 13 H s
68 -3.405660 3 C s 112 3.392379 4 C dxy
82 3.311495 3 C dxx 14 -3.282489 1 C s
114 -3.096609 4 C dyy 93 -3.072999 4 C s
83 2.822366 3 C dxy 72 2.375608 3 C s
Vector 285 Occ=0.000000D+00 E= 4.083931D+00
MO Center= -6.1D-01, 1.1D+00, 5.1D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -10.953526 4 C s 155 -11.000901 6 C s
10 10.887585 1 C s 126 10.152655 5 C s
68 8.097739 3 C s 39 -4.720658 2 C s
300 4.713333 11 H s 6 -4.500419 1 C s
156 -3.832988 6 C px 27 -3.675682 1 C dyy
Vector 286 Occ=0.000000D+00 E= 4.098411D+00
MO Center= -8.5D-02, 3.7D-01, 2.0D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -7.474036 3 C s 39 6.991167 2 C s
155 6.974147 6 C s 10 -6.070844 1 C s
169 -5.693911 6 C dxx 330 5.213540 14 H s
151 -4.086370 6 C s 300 -3.582580 11 H s
56 -3.526328 2 C dyy 27 3.394388 1 C dyy
Vector 287 Occ=0.000000D+00 E= 4.115799D+00
MO Center= -3.3D-01, 9.6D-01, 1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.954071 2 C s 10 -6.969502 1 C s
310 4.611192 12 H s 35 -3.840478 2 C s
56 -3.572285 2 C dyy 330 -3.242807 14 H s
155 3.023649 6 C s 72 -2.925270 3 C s
41 -2.821818 2 C py 169 2.629176 6 C dxx
Vector 288 Occ=0.000000D+00 E= 4.151565D+00
MO Center= -5.8D-01, 7.3D-01, 7.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.855581 5 C s 93 4.225353 4 C s
320 -4.085763 13 H s 82 -3.764042 3 C dxx
114 3.732660 4 C dyy 155 -3.702842 6 C s
111 3.602282 4 C dxx 35 3.507079 2 C s
122 -3.410597 5 C s 56 3.332805 2 C dyy
Vector 289 Occ=0.000000D+00 E= 4.175650D+00
MO Center= 5.3D-01, 6.8D-01, 1.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.379904 1 C s 39 -5.266165 2 C s
72 4.603270 3 C s 70 3.746476 3 C py
126 3.755165 5 C s 82 3.666477 3 C dxx
98 3.534661 4 C px 155 -2.997779 6 C s
112 2.438348 4 C dxy 99 2.283987 4 C py
Vector 290 Occ=0.000000D+00 E= 4.194607D+00
MO Center= 2.7D-01, 9.8D-01, 1.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.828021 3 C s 169 -3.635733 6 C dxx
330 3.562377 14 H s 155 -2.672999 6 C s
14 -2.624113 1 C s 39 2.575365 2 C s
141 2.356592 5 C dxy 143 1.988213 5 C dyy
159 1.887154 6 C s 300 -1.881070 11 H s
Vector 291 Occ=0.000000D+00 E= 4.221126D+00
MO Center= 1.3D+00, 1.5D+00, 3.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.697707 3 C s 130 -4.952479 5 C s
6 -2.712282 1 C s 68 -2.589124 3 C s
93 2.504599 4 C s 126 2.486759 5 C s
310 -2.495212 12 H s 320 -2.485615 13 H s
114 2.458567 4 C dyy 112 -2.302188 4 C dxy
Vector 292 Occ=0.000000D+00 E= 4.280847D+00
MO Center= -2.0D+00, 7.1D-01, 6.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 5.587137 6 C py 12 3.998794 1 C py
126 3.780696 5 C s 11 3.723257 1 C px
127 -3.475455 5 C px 40 3.303544 2 C px
128 3.260625 5 C py 10 -2.919118 1 C s
70 -2.822224 3 C py 99 -2.786269 4 C py
Vector 293 Occ=0.000000D+00 E= 4.318058D+00
MO Center= -2.3D-01, 1.3D+00, 2.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.025565 1 C s 39 -5.081033 2 C s
25 -4.733956 1 C dxy 130 4.186173 5 C s
40 3.610601 2 C px 54 -3.466463 2 C dxy
11 3.389235 1 C px 225 3.172492 8 C s
72 -3.007127 3 C s 172 2.904400 6 C dyy
Vector 294 Occ=0.000000D+00 E= 4.359880D+00
MO Center= -1.4D-01, 1.3D+00, 6.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.402956 2 C s 310 -5.179085 12 H s
25 5.104562 1 C dxy 300 4.793014 11 H s
54 4.721501 2 C dxy 68 -4.384870 3 C s
130 -4.222728 5 C s 14 4.033842 1 C s
56 3.825199 2 C dyy 70 -3.567806 3 C py
Vector 295 Occ=0.000000D+00 E= 4.397059D+00
MO Center= -1.3D-01, -2.4D-02, -2.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 7.223813 3 C py 40 -5.775806 2 C px
98 5.344843 4 C px 127 5.337088 5 C px
157 -4.741046 6 C py 99 4.171636 4 C py
11 -3.929813 1 C px 68 -2.789541 3 C s
126 2.800981 5 C s 72 -2.692217 3 C s
Vector 296 Occ=0.000000D+00 E= 4.478466D+00
MO Center= -2.1D-01, 1.6D-01, -1.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.498809 1 C s 85 4.474012 3 C dyy
172 -4.310573 6 C dyy 112 -3.908017 4 C dxy
141 -3.920703 5 C dxy 53 -3.858006 2 C dxx
35 -3.773378 2 C s 64 3.789782 3 C s
24 3.565227 1 C dxx 140 3.474265 5 C dxx
Vector 297 Occ=0.000000D+00 E= 4.540581D+00
MO Center= -7.8D-02, 4.5D-01, -7.5D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -7.931059 3 C s 39 7.343440 2 C s
97 6.826820 4 C s 112 -6.335531 4 C dxy
330 5.775649 14 H s 72 5.077070 3 C s
85 4.844599 3 C dyy 169 -4.755762 6 C dxx
300 -4.233903 11 H s 221 -4.111531 8 C s
Vector 298 Occ=0.000000D+00 E= 4.601710D+00
MO Center= -1.8D+00, -1.9D+00, 1.4D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 11.739882 7 Cl s 196 -8.497483 7 Cl s
155 6.631554 6 C s 179 6.333075 7 Cl s
97 5.885765 4 C s 126 -5.871776 5 C s
68 -4.812943 3 C s 206 -4.501846 7 Cl dxx
209 -4.480288 7 Cl dyy 211 -4.419830 7 Cl dzz
Vector 299 Occ=0.000000D+00 E= 4.676203D+00
MO Center= -9.4D-01, 1.2D+00, 1.3D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.868587 2 C s 320 2.660981 13 H s
155 2.064732 6 C s 10 2.009542 1 C s
300 -1.929576 11 H s 112 1.843616 4 C dxy
72 -1.825757 3 C s 97 -1.797021 4 C s
126 -1.686472 5 C s 301 -1.611691 11 H s
Vector 300 Occ=0.000000D+00 E= 4.807955D+00
MO Center= -5.0D-01, 3.6D-01, -3.4D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.980040 7 Cl s 68 2.930317 3 C s
155 -2.697664 6 C s 310 -2.672152 12 H s
72 2.452532 3 C s 330 2.371656 14 H s
112 2.233108 4 C dxy 56 1.998891 2 C dyy
169 -1.958348 6 C dxx 130 -1.815546 5 C s
Vector 301 Occ=0.000000D+00 E= 4.928163D+00
MO Center= -4.7D-01, 6.1D-01, -1.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.407132 4 C dxy 225 -2.320820 8 C s
97 -2.198064 4 C s 320 2.147036 13 H s
25 -2.000424 1 C dxy 155 -1.936081 6 C s
73 1.904489 3 C px 180 1.861789 7 Cl s
10 1.656616 1 C s 141 1.650215 5 C dxy
Vector 302 Occ=0.000000D+00 E= 5.011496D+00
MO Center= 2.7D+00, 1.7D+00, 3.1D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.941268 3 C s 14 -5.294545 1 C s
44 -3.127545 2 C px 130 -2.547488 5 C s
103 -1.767616 4 C py 131 -1.737703 5 C px
102 -1.677261 4 C px 15 -1.620917 1 C px
278 -1.358511 10 O pz 68 -1.164052 3 C s
Vector 303 Occ=0.000000D+00 E= 5.058276D+00
MO Center= 1.8D+00, -2.1D-01, -3.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.261884 5 C s 72 -2.652894 3 C s
102 2.043819 4 C px 39 1.463801 2 C s
10 -1.309249 1 C s 249 -1.211558 9 O pz
155 0.988705 6 C s 245 0.971014 9 O pz
70 -0.951643 3 C py 73 -0.951542 3 C px
Vector 304 Occ=0.000000D+00 E= 5.080201D+00
MO Center= -1.6D-01, 5.5D-02, -1.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.347901 3 C s 130 -2.588292 5 C s
14 -2.430756 1 C s 221 -2.019961 8 C s
225 -2.024592 8 C s 160 1.999820 6 C px
151 -1.671928 6 C s 152 -1.468223 6 C px
131 -1.397331 5 C px 123 -1.347740 5 C px
Vector 305 Occ=0.000000D+00 E= 5.090479D+00
MO Center= 3.0D-01, 5.2D-01, -3.5D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.954477 3 C s 130 -2.886170 5 C s
83 2.289910 3 C dxy 132 -1.797026 5 C py
45 1.724522 2 C py 35 1.603542 2 C s
66 -1.586433 3 C py 95 -1.545793 4 C py
37 -1.448192 2 C py 102 -1.440357 4 C px
Vector 306 Occ=0.000000D+00 E= 5.167835D+00
MO Center= -1.2D+00, 1.6D+00, 1.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 4.559481 1 C dxy 54 3.823974 2 C dxy
169 3.842825 6 C dxx 300 3.610578 11 H s
27 -3.360403 1 C dyy 330 -2.974462 14 H s
97 2.940045 4 C s 6 -2.924634 1 C s
56 2.891108 2 C dyy 310 -2.807650 12 H s
Vector 307 Occ=0.000000D+00 E= 5.267216D+00
MO Center= 3.5D-02, 2.9D-01, -8.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.611165 5 C s 170 -2.338164 6 C dxy
153 -2.304663 6 C py 123 2.282082 5 C px
94 2.103315 4 C px 66 2.078963 3 C py
36 -1.907941 2 C px 72 -1.913553 3 C s
7 -1.814533 1 C px 54 1.690958 2 C dxy
Vector 308 Occ=0.000000D+00 E= 5.313143D+00
MO Center= 1.8D+00, 1.1D-01, -2.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 4.199380 3 C dxy 130 2.432217 5 C s
56 2.297195 2 C dyy 72 -2.247269 3 C s
222 1.913140 8 C px 236 1.905142 8 C dxy
69 1.894793 3 C px 66 -1.841201 3 C py
36 1.665627 2 C px 68 1.609099 3 C s
Vector 309 Occ=0.000000D+00 E= 5.614367D+00
MO Center= 2.6D+00, 1.5D+00, 2.9D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.809830 3 C s 276 1.795975 10 O px
130 -1.698207 5 C s 221 -1.697094 8 C s
250 -1.579822 9 O s 238 1.444565 8 C dyy
85 -1.420527 3 C dyy 68 1.381351 3 C s
222 1.308652 8 C px 223 -1.212316 8 C py
Vector 310 Occ=0.000000D+00 E= 6.025355D+00
MO Center= 2.6D+00, 1.2D+00, 1.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.932523 3 C s 14 -1.922452 1 C s
218 1.663975 8 C px 112 1.607537 4 C dxy
221 -1.486843 8 C s 85 -1.461343 3 C dyy
277 1.437573 10 O py 82 1.350411 3 C dxx
54 -1.331569 2 C dxy 39 -1.288230 2 C s
Vector 311 Occ=0.000000D+00 E= 6.373355D+00
MO Center= 2.7D+00, 3.8D-01, -1.9D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
236 2.539996 8 C dxy 219 2.429749 8 C py
97 2.375369 4 C s 248 1.717045 9 O py
217 -1.646988 8 C s 250 1.367494 9 O s
70 1.257902 3 C py 85 1.170979 3 C dyy
93 -1.150581 4 C s 265 -1.147071 9 O dxy
Vector 312 Occ=0.000000D+00 E= 6.784722D+00
MO Center= 2.9D+00, 9.3D-02, -3.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 -1.378226 9 O dxz 70 1.348468 3 C py
39 -1.110168 2 C s 262 -0.815556 9 O dyz
266 0.709477 9 O dxz 98 0.665196 4 C px
130 0.598745 5 C s 291 -0.573676 10 O dyz
14 -0.564599 1 C s 97 0.546133 4 C s
Vector 313 Occ=0.000000D+00 E= 6.862101D+00
MO Center= 2.8D+00, 1.3D+00, 2.0D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
289 1.511669 10 O dxz 70 -1.182187 3 C py
97 -0.996377 4 C s 40 0.910016 2 C px
295 -0.873266 10 O dxz 39 0.845610 2 C s
288 -0.817472 10 O dxy 130 -0.616555 5 C s
14 0.581829 1 C s 294 0.556568 10 O dxy
Vector 314 Occ=0.000000D+00 E= 6.882385D+00
MO Center= 2.9D+00, -1.9D-01, -4.3D-01, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.263315 3 C s 14 -1.246442 1 C s
236 -1.216571 8 C dxy 259 -1.159807 9 O dxy
127 -1.013456 5 C px 223 -0.991895 8 C py
126 -0.982062 5 C s 279 0.937429 10 O s
250 -0.871932 9 O s 97 0.863486 4 C s
Vector 315 Occ=0.000000D+00 E= 6.972979D+00
MO Center= 2.8D+00, 1.3D+00, 1.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 1.110370 10 O dyz 97 -0.913476 4 C s
70 -0.816517 3 C py 297 -0.778107 10 O dyz
72 -0.764373 3 C s 290 -0.700667 10 O dyy
54 -0.665777 2 C dxy 292 0.655645 10 O dzz
225 0.651174 8 C s 159 -0.589052 6 C s
Vector 316 Occ=0.000000D+00 E= 7.083525D+00
MO Center= 2.9D+00, 3.0D-02, -3.4D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 -1.013900 9 O dyz 260 1.005210 9 O dxz
72 -0.812697 3 C s 268 0.808383 9 O dyz
266 -0.783540 9 O dxz 85 0.750266 3 C dyy
289 -0.670826 10 O dxz 239 0.616475 8 C dyz
69 -0.590587 3 C px 112 -0.589000 4 C dxy
Vector 317 Occ=0.000000D+00 E= 7.176502D+00
MO Center= 2.8D+00, 1.1D+00, 1.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 3.147625 10 O s 236 2.192499 8 C dxy
223 -1.844794 8 C py 83 1.712347 3 C dxy
280 -1.444073 10 O px 217 -1.091627 8 C s
340 -1.059079 15 H s 254 -1.050935 9 O s
250 -0.996458 9 O s 298 -0.934102 10 O dzz
Vector 318 Occ=0.000000D+00 E= 7.232722D+00
MO Center= 2.9D+00, 5.5D-01, -1.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.457362 9 O s 279 -2.612916 10 O s
223 1.916159 8 C py 236 1.892608 8 C dxy
83 1.506469 3 C dxy 252 1.357681 9 O py
221 1.091019 8 C s 283 -1.004040 10 O s
235 -0.991940 8 C dxx 291 0.953841 10 O dyz
Vector 319 Occ=0.000000D+00 E= 7.307749D+00
MO Center= 2.9D+00, 5.3D-01, -1.4D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 3.472746 10 O s 250 2.500889 9 O s
72 -2.429360 3 C s 238 -2.104180 8 C dyy
340 -1.893509 15 H s 14 1.797157 1 C s
280 -1.740317 10 O px 69 1.568545 3 C px
283 -1.431136 10 O s 251 -1.405087 9 O px
Vector 320 Occ=0.000000D+00 E= 7.394395D+00
MO Center= 2.9D+00, 1.0D+00, 5.4D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.681447 9 O s 279 2.892726 10 O s
235 -2.792683 8 C dxx 68 -2.711271 3 C s
225 2.644784 8 C s 39 2.526172 2 C s
217 -2.435834 8 C s 238 -2.012878 8 C dyy
281 -1.852401 10 O py 159 -1.832250 6 C s
Vector 321 Occ=0.000000D+00 E= 7.486285D+00
MO Center= 2.9D+00, 1.4D+00, 2.1D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 1.800323 15 H s 294 1.642476 10 O dxy
130 1.552202 5 C s 279 -1.541064 10 O s
225 1.520078 8 C s 288 -1.501846 10 O dxy
72 -1.446528 3 C s 222 -1.421891 8 C px
159 -1.343168 6 C s 69 -1.247201 3 C px
Vector 322 Occ=0.000000D+00 E= 8.530731D+00
MO Center= -8.3D-01, 3.1D-01, 5.1D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.374373 5 C s 151 3.174871 6 C s
93 2.996622 4 C s 35 2.826638 2 C s
6 2.756239 1 C s 155 2.575533 6 C s
97 2.381667 4 C s 64 2.331430 3 C s
126 2.298336 5 C s 196 -2.194898 7 Cl s
Vector 323 Occ=0.000000D+00 E= 8.662318D+00
MO Center= -6.6D-01, 5.7D-01, 2.2D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -4.037672 5 C s 35 3.998816 2 C s
126 -3.258727 5 C s 6 3.134989 1 C s
39 2.898140 2 C s 10 2.505154 1 C s
93 -2.315557 4 C s 97 -1.928734 4 C s
52 -1.817659 2 C dzz 50 -1.805866 2 C dyy
Vector 324 Occ=0.000000D+00 E= 8.680952D+00
MO Center= -4.7D-01, 4.4D-01, -2.5D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.268275 3 C s 151 -3.520853 6 C s
68 3.401318 3 C s 93 3.148340 4 C s
155 -3.122906 6 C s 6 -2.676804 1 C s
72 -2.431060 3 C s 81 -1.955348 3 C dzz
76 -1.930140 3 C dxx 79 -1.919006 3 C dyy
Vector 325 Occ=0.000000D+00 E= 8.839125D+00
MO Center= 2.1D+00, 5.6D-01, -9.7D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 8.083004 8 C s 72 -5.862972 3 C s
217 5.669779 8 C s 130 3.219571 5 C s
232 -3.075181 8 C dyy 229 -3.034555 8 C dxx
234 -3.049099 8 C dzz 238 -3.034492 8 C dyy
240 -2.769550 8 C dzz 235 -2.748960 8 C dxx
Vector 326 Occ=0.000000D+00 E= 8.909695D+00
MO Center= -7.1D-01, 4.2D-01, 4.4D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -7.141376 5 C s 72 6.708138 3 C s
39 5.580264 2 C s 126 5.192321 5 C s
225 -4.888544 8 C s 155 -4.355730 6 C s
68 -3.401628 3 C s 122 3.226562 5 C s
159 3.141832 6 C s 35 2.997239 2 C s
Vector 327 Occ=0.000000D+00 E= 8.919132D+00
MO Center= -7.2D-01, 5.3D-01, 2.4D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -7.155524 3 C s 14 6.870702 1 C s
10 -5.769827 1 C s 97 -5.239977 4 C s
155 4.745084 6 C s 68 4.153422 3 C s
6 -3.085623 1 C s 93 -2.921022 4 C s
151 2.507623 6 C s 64 2.349132 3 C s
Vector 328 Occ=0.000000D+00 E= 9.025671D+00
MO Center= -4.1D-01, 5.6D-01, -4.6D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.236970 3 C s 39 -6.739141 2 C s
97 -6.497248 4 C s 10 6.343083 1 C s
126 5.922827 5 C s 155 -5.641560 6 C s
35 -2.501676 2 C s 64 2.376262 3 C s
6 2.351627 1 C s 93 -2.339858 4 C s
Vector 329 Occ=0.000000D+00 E= 1.434550D+01
MO Center= -2.0D+00, -2.4D+00, 1.6D-02, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 5.537432 7 Cl s 179 4.866992 7 Cl s
196 -3.804086 7 Cl s 177 -3.142989 7 Cl s
200 -2.657814 7 Cl dxx 203 -2.659056 7 Cl dyy
205 -2.659887 7 Cl dzz 206 -2.169290 7 Cl dxx
209 -2.155293 7 Cl dyy 211 -2.160635 7 Cl dzz
Vector 330 Occ=0.000000D+00 E= 1.762558D+01
MO Center= 2.9D+00, 1.1D+00, 9.0D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.498821 10 O s 279 4.621443 10 O s
72 -4.408551 3 C s 246 4.404197 9 O s
250 3.375294 9 O s 225 3.026362 8 C s
287 -2.739251 10 O dxx 292 -2.744087 10 O dzz
290 -2.729765 10 O dyy 130 2.675097 5 C s
Vector 331 Occ=0.000000D+00 E= 1.786129D+01
MO Center= 2.9D+00, 3.3D-01, -2.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.247259 9 O s 250 6.226448 9 O s
279 -4.259993 10 O s 275 -4.224365 10 O s
258 -2.750681 9 O dxx 261 -2.748039 9 O dyy
263 -2.750661 9 O dzz 269 -2.350215 9 O dzz
264 -2.332888 9 O dxx 267 -2.297864 9 O dyy
Vector 332 Occ=0.000000D+00 E= 2.586250D+01
MO Center= -2.0D+00, -2.3D+00, 1.5D-02, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 3.444256 7 Cl pz 183 3.412791 7 Cl pz
189 -2.434621 7 Cl pz 192 1.290818 7 Cl pz
195 -0.614876 7 Cl pz 199 0.290019 7 Cl pz
225 0.200272 8 C s 72 -0.190072 3 C s
144 0.174989 5 C dyz 130 0.169971 5 C s
Vector 333 Occ=0.000000D+00 E= 2.622176D+01
MO Center= -2.0D+00, -2.3D+00, 1.5D-02, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.127668 7 Cl px 181 3.109489 7 Cl px
187 -2.275598 7 Cl px 14 2.043673 1 C s
127 -1.895239 5 C px 97 1.835401 4 C s
185 -1.518639 7 Cl py 182 -1.509833 7 Cl py
155 -1.453629 6 C s 98 -1.364253 4 C px
Vector 334 Occ=0.000000D+00 E= 2.766906D+01
MO Center= -2.0D+00, -2.3D+00, 1.5D-02, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.875228 4 C s 155 4.693180 6 C s
126 -4.075765 5 C s 68 -3.805535 3 C s
10 -3.653473 1 C s 182 -3.259707 7 Cl py
185 -3.235558 7 Cl py 128 -2.786906 5 C py
188 2.654596 7 Cl py 39 2.532671 2 C s
Vector 335 Occ=0.000000D+00 E= 3.452708D+01
MO Center= -7.4D-01, 5.1D-01, 4.2D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.003865 1 C s 6 2.763372 1 C s
126 2.767781 5 C s 97 2.745508 4 C s
151 2.722194 6 C s 196 -2.733304 7 Cl s
35 2.676988 2 C s 93 2.650444 4 C s
122 2.403718 5 C s 155 2.352817 6 C s
Vector 336 Occ=0.000000D+00 E= 3.564667D+01
MO Center= -1.1D-02, 3.4D-01, -1.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 6.991603 8 C s 155 -5.808199 6 C s
151 -3.987795 6 C s 97 3.636440 4 C s
217 3.338247 8 C s 147 3.075103 6 C s
213 -2.943565 8 C s 68 -2.672831 3 C s
169 2.392197 6 C dxx 238 -2.139609 8 C dyy
Vector 337 Occ=0.000000D+00 E= 3.583700D+01
MO Center= -4.0D-03, 7.2D-01, -1.3D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.366285 2 C s 35 4.205953 2 C s
93 -3.830369 4 C s 130 -3.659018 5 C s
31 -3.276942 2 C s 97 -3.226695 4 C s
14 2.955087 1 C s 89 2.718969 4 C s
221 2.584190 8 C s 225 -2.479191 8 C s
Vector 338 Occ=0.000000D+00 E= 3.591280D+01
MO Center= -8.3D-01, 9.4D-01, 1.0D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 -8.103576 1 C s 10 7.745662 1 C s
72 7.621743 3 C s 6 4.032312 1 C s
97 3.885285 4 C s 68 -3.685080 3 C s
2 -3.457926 1 C s 126 -3.154034 5 C s
155 -3.096797 6 C s 16 2.801270 1 C py
Vector 339 Occ=0.000000D+00 E= 3.606135D+01
MO Center= 4.0D-01, 6.4D-01, -2.8D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.736657 3 C s 130 -6.192713 5 C s
221 -5.489198 8 C s 225 -4.576332 8 C s
155 -4.405560 6 C s 217 -3.514469 8 C s
159 3.376778 6 C s 39 3.223155 2 C s
126 3.208514 5 C s 213 2.880829 8 C s
Vector 340 Occ=0.000000D+00 E= 3.613663D+01
MO Center= -1.3D-01, -1.2D-02, -1.3D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.832388 3 C s 68 -6.286978 3 C s
130 -5.530472 5 C s 126 5.413704 5 C s
64 -4.671372 3 C s 225 -4.131158 8 C s
122 4.019778 5 C s 60 3.431401 3 C s
118 -2.980759 5 C s 143 -2.644660 5 C dyy
Vector 341 Occ=0.000000D+00 E= 3.648315D+01
MO Center= -3.8D-01, 2.9D-01, -7.8D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.531718 4 C s 126 -5.126605 5 C s
68 -5.027950 3 C s 39 3.880046 2 C s
155 3.849716 6 C s 10 -3.577380 1 C s
221 3.582815 8 C s 93 3.120762 4 C s
35 3.086329 2 C s 151 2.965227 6 C s
Vector 342 Occ=0.000000D+00 E= 6.693873D+01
MO Center= 2.9D+00, 8.4D-01, -1.2D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.767994 3 C s 250 -4.069894 9 O s
275 -4.090034 10 O s 279 -3.948496 10 O s
246 -3.535003 9 O s 225 -3.445506 8 C s
271 3.243964 10 O s 130 -2.901429 5 C s
242 2.860360 9 O s 283 2.127164 10 O s
Vector 343 Occ=0.000000D+00 E= 6.763551D+01
MO Center= 2.9D+00, 5.8D-01, -1.2D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 5.887611 9 O s 279 -4.955952 10 O s
246 3.865870 9 O s 275 -3.448205 10 O s
242 -3.285780 9 O s 271 2.903088 10 O s
283 2.144720 10 O s 241 2.040854 9 O s
269 -1.986795 9 O dzz 264 -1.973151 9 O dxx
Vector 344 Occ=0.000000D+00 E= 2.211154D+02
MO Center= -2.0D+00, -2.3D+00, 1.6D-02, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 1.979249 7 Cl s 177 -1.767256 7 Cl s
175 -1.555325 7 Cl s 180 1.239812 7 Cl s
179 1.087373 7 Cl s 196 -0.872515 7 Cl s
178 0.772390 7 Cl s 200 -0.627869 7 Cl dxx
203 -0.628048 7 Cl dyy 205 -0.628289 7 Cl dzz
center of mass
--------------
x = -0.00963856 y = -0.14042305 z = -0.01909893
moments of inertia (a.u.)
------------------
1284.128841239480 -795.405504930840 36.242602023096
-795.405504930840 2117.962498467318 -46.396427105080
36.242602023096 -46.396427105080 3355.801712440646
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 -1.387573 -0.401117 -0.401117 -0.585338
1 0 1 0 1.297660 2.108252 2.108252 -2.918845
1 0 0 1 0.447310 0.626328 0.626328 -0.805346
2 2 0 0 -56.343042 -565.701172 -565.701172 1075.059301
2 1 1 0 -0.670598 -194.306471 -194.306471 387.942343
2 1 0 1 2.125044 8.942380 8.942380 -15.759716
2 0 2 0 -42.835801 -351.862937 -351.862937 660.890073
2 0 1 1 0.818644 -13.004353 -13.004353 26.827350
2 0 0 2 -48.998800 -30.825065 -30.825065 12.651331
Line search:
step= 1.00 grad=-1.4D-06 hess= 5.4D-07 energy= -880.581567 mode=accept
new step= 1.00 predicted energy= -880.581567
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 12
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.43595449 1.62044676 0.03010220
2 C 6.0000 -0.05031419 1.72485758 -0.00215056
3 C 6.0000 0.73761724 0.57279685 -0.02979723
4 C 6.0000 0.12782620 -0.68276190 -0.03692361
5 C 6.0000 -1.25307765 -0.76765347 0.00753869
6 C 6.0000 -2.04693980 0.37334907 0.04197609
7 Cl 17.0000 -2.01896914 -2.34599360 0.01551017
8 C 6.0000 2.23663390 0.60370186 -0.08157689
9 O 8.0000 2.89956706 -0.31260626 -0.48251299
10 O 8.0000 2.84310598 1.73725093 0.35618223
11 H 1.0000 -2.04499707 2.51325464 0.03947986
12 H 1.0000 0.39762437 2.70899313 -0.04569142
13 H 1.0000 0.74206560 -1.56893368 -0.07804193
14 H 1.0000 -3.12245376 0.28344699 0.07068832
15 H 1.0000 2.20435700 2.33496611 0.75935519
Atomic Mass
-----------
C 12.000000
Cl 34.968850
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 549.7394125599
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.5853383298 -2.9188446557 -0.8053463357
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
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 : 15
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 348
number of shells: 144
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
Cl 1.00 88 18.0 590
O 0.60 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 754
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 : 8.89780E-07
Largest S eigenvalue : 7.57719E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
8.90D-07 1.75D-06 4.67D-06 7.58D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 4072.4
Time prior to 1st pass: 4072.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250070
Stack Space remaining (MW): 62.26 62256996
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -880.5815666836 -1.43D+03 1.27D-06 3.60D-08 4096.4
d= 0,ls=0.0,diis 2 -880.5815666705 1.31D-08 7.21D-07 1.72D-07 4120.4
Total DFT energy = -880.581566670504
One electron energy = -2296.696748800511
Coulomb energy = 951.702079848466
Exchange-Corr. energy = -85.326310278395
Nuclear repulsion energy = 549.739412559937
Numeric. integr. density = 80.000005749605
Total iterative time = 47.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.015708D+02
MO Center= -2.0D+00, -2.3D+00, 1.6D-02, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.653933 7 Cl s 175 0.411634 7 Cl s
Vector 2 Occ=2.000000D+00 E=-1.919191D+01
MO Center= 2.8D+00, 1.7D+00, 3.6D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.552680 10 O s 271 0.463342 10 O s
279 0.034572 10 O s 72 -0.025313 3 C s
Vector 3 Occ=2.000000D+00 E=-1.912901D+01
MO Center= 2.9D+00, -3.1D-01, -4.8D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.552661 9 O s 242 0.463365 9 O s
250 0.039346 9 O s
Vector 4 Occ=2.000000D+00 E=-1.032617D+01
MO Center= 2.2D+00, 6.0D-01, -8.2D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.565295 8 C s 213 0.453031 8 C s
221 0.065731 8 C s 72 -0.043970 3 C s
217 0.031716 8 C s
Vector 5 Occ=2.000000D+00 E=-1.026625D+01
MO Center= -1.3D+00, -7.7D-01, 7.5D-03, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565247 5 C s 118 0.452799 5 C s
126 0.050543 5 C s 130 -0.043263 5 C s
122 0.036231 5 C s 72 0.031282 3 C s
Vector 6 Occ=2.000000D+00 E=-1.022810D+01
MO Center= 7.4D-01, 5.7D-01, -3.0D-02, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564661 3 C s 60 0.452181 3 C s
72 -0.057080 3 C s 68 0.052255 3 C s
64 0.035947 3 C s 14 0.026658 1 C s
225 0.025931 8 C s
Vector 7 Occ=2.000000D+00 E=-1.022060D+01
MO Center= -5.9D-02, 1.7D+00, -2.0D-03, r^2= 4.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.562711 2 C s 31 0.450733 2 C s
1 0.047950 1 C s 39 0.043808 2 C s
35 0.040331 2 C s 2 0.038499 1 C s
130 -0.032271 5 C s
Vector 8 Occ=2.000000D+00 E=-1.021824D+01
MO Center= -2.0D+00, 4.5D-01, 4.1D-02, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.547116 6 C s 147 0.438341 6 C s
1 0.140551 1 C s 2 0.112693 1 C s
155 0.052940 6 C s 72 -0.036056 3 C s
151 0.035291 6 C s
Vector 9 Occ=2.000000D+00 E=-1.021702D+01
MO Center= -1.5D+00, 1.5D+00, 3.1D-02, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.545287 1 C s 2 0.436866 1 C s
146 -0.141544 6 C s 147 -0.113328 6 C s
10 0.051774 1 C s 30 -0.045433 2 C s
14 -0.037095 1 C s 72 0.036600 3 C s
31 -0.036330 2 C s 6 0.034827 1 C s
Vector 10 Occ=2.000000D+00 E=-1.021529D+01
MO Center= 1.3D-01, -6.8D-01, -3.7D-02, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564997 4 C s 89 0.452580 4 C s
97 0.043597 4 C s 93 0.039058 4 C s
14 -0.033227 1 C s
Vector 11 Occ=2.000000D+00 E=-9.485137D+00
MO Center= -2.0D+00, -2.3D+00, 1.6D-02, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.612123 7 Cl s 177 0.500742 7 Cl s
176 -0.327278 7 Cl s 175 -0.121773 7 Cl s
Vector 12 Occ=2.000000D+00 E=-7.249611D+00
MO Center= -2.0D+00, -2.3D+00, 1.6D-02, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 1.109151 7 Cl py 181 0.539689 7 Cl px
185 0.299948 7 Cl py 184 0.145948 7 Cl px
188 0.047505 7 Cl py
Vector 13 Occ=2.000000D+00 E=-7.239964D+00
MO Center= -2.0D+00, -2.3D+00, 1.6D-02, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.233222 7 Cl pz 186 0.333363 7 Cl pz
189 0.052123 7 Cl pz 181 0.040246 7 Cl px
Vector 14 Occ=2.000000D+00 E=-7.239541D+00
MO Center= -2.0D+00, -2.3D+00, 1.6D-02, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 1.108880 7 Cl px 182 -0.539759 7 Cl py
184 0.299756 7 Cl px 185 -0.145910 7 Cl py
187 0.046777 7 Cl px 183 -0.042159 7 Cl pz
Vector 15 Occ=2.000000D+00 E=-1.122306D+00
MO Center= 2.6D+00, 1.1D+00, 1.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 0.415916 10 O s 279 0.259044 10 O s
246 0.251341 9 O s 217 0.219385 8 C s
250 0.140036 9 O s 271 -0.139680 10 O s
213 -0.096375 8 C s 221 0.092364 8 C s
270 -0.090618 10 O s 242 -0.085364 9 O s
Vector 16 Occ=2.000000D+00 E=-1.041874D+00
MO Center= 2.7D+00, 5.3D-01, -1.2D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 0.411512 9 O s 275 -0.317901 10 O s
250 0.285673 9 O s 279 -0.199753 10 O s
242 -0.141293 9 O s 219 -0.119553 8 C py
271 0.106438 10 O s 217 0.103277 8 C s
215 -0.100450 8 C py 241 -0.091753 9 O s
Vector 17 Occ=2.000000D+00 E=-9.202697D-01
MO Center= -1.1D+00, -4.4D-01, 5.2D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.321566 7 Cl s 122 0.267738 5 C s
93 0.195845 4 C s 151 0.191094 6 C s
178 -0.182578 7 Cl s 35 0.147276 2 C s
64 0.141195 3 C s 6 0.137508 1 C s
180 0.122649 7 Cl s 126 0.103437 5 C s
Vector 18 Occ=2.000000D+00 E=-8.671170D-01
MO Center= -1.0D+00, -5.5D-01, 5.3D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.478915 7 Cl s 178 -0.270074 7 Cl s
35 -0.206186 2 C s 64 -0.203752 3 C s
180 0.197927 7 Cl s 6 -0.166875 1 C s
177 -0.149651 7 Cl s 196 0.139253 7 Cl s
122 0.083426 5 C s 43 -0.081287 2 C s
Vector 19 Occ=2.000000D+00 E=-7.993727D-01
MO Center= -5.6D-01, 5.3D-01, 1.4D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.263988 6 C s 64 -0.257195 3 C s
6 0.253507 1 C s 93 -0.210985 4 C s
155 0.102762 6 C s 147 -0.098832 6 C s
60 0.095748 3 C s 2 -0.092665 1 C s
68 -0.089630 3 C s 217 -0.089704 8 C s
Vector 20 Occ=2.000000D+00 E=-7.682496D-01
MO Center= -7.6D-01, 6.1D-03, 1.2D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.342114 7 Cl s 35 0.271857 2 C s
122 -0.230645 5 C s 93 -0.210242 4 C s
178 -0.190372 7 Cl s 180 0.155536 7 Cl s
151 -0.123551 6 C s 6 0.115021 1 C s
196 0.109961 7 Cl s 177 -0.105429 7 Cl s
Vector 21 Occ=2.000000D+00 E=-6.794806D-01
MO Center= 3.1D-01, 5.9D-01, 3.7D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.249809 8 C s 151 0.226550 6 C s
93 -0.170009 4 C s 64 0.154636 3 C s
246 -0.126934 9 O s 35 -0.120154 2 C s
250 -0.120617 9 O s 123 -0.109352 5 C px
65 0.105898 3 C px 277 -0.101953 10 O py
Vector 22 Occ=2.000000D+00 E=-6.409986D-01
MO Center= -6.0D-01, 6.2D-01, 1.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.244411 1 C s 122 -0.198228 5 C s
35 -0.184558 2 C s 93 0.170882 4 C s
153 0.140991 6 C py 179 0.130669 7 Cl s
66 -0.122273 3 C py 300 0.106081 11 H s
149 0.100063 6 C py 10 0.096942 1 C s
Vector 23 Occ=2.000000D+00 E=-6.325913D-01
MO Center= 1.8D+00, 1.2D+00, 2.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.252148 10 O py 273 0.172176 10 O py
72 -0.164216 3 C s 281 0.163266 10 O py
340 0.151553 15 H s 217 -0.142555 8 C s
278 0.130155 10 O pz 122 -0.127302 5 C s
339 0.127067 15 H s 218 -0.115574 8 C px
Vector 24 Occ=2.000000D+00 E=-5.756603D-01
MO Center= 1.4D-02, 5.3D-01, 5.3D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.160352 3 C px 179 -0.152083 7 Cl s
37 0.146587 2 C py 122 0.136762 5 C s
217 0.132506 8 C s 95 -0.123492 4 C py
310 0.122071 12 H s 64 -0.113903 3 C s
61 0.110652 3 C px 180 -0.110328 7 Cl s
Vector 25 Occ=2.000000D+00 E=-5.270457D-01
MO Center= -5.0D-01, 4.7D-01, 1.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.178104 6 C px 330 -0.150243 14 H s
217 0.136126 8 C s 148 0.126901 6 C px
6 0.125082 1 C s 122 0.125049 5 C s
329 -0.123528 14 H s 93 -0.114691 4 C s
151 -0.109489 6 C s 35 -0.101198 2 C s
Vector 26 Occ=2.000000D+00 E=-5.113833D-01
MO Center= -3.3D-01, 4.5D-01, -7.7D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.170876 6 C py 66 0.167656 3 C py
123 0.161996 5 C px 36 0.150210 2 C px
7 -0.144440 1 C px 94 -0.142576 4 C px
62 0.118233 3 C py 149 0.118495 6 C py
119 0.114458 5 C px 32 0.105915 2 C px
Vector 27 Occ=2.000000D+00 E=-4.789162D-01
MO Center= -8.5D-01, 2.5D-01, 9.7D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.203223 7 Cl py 8 0.150938 1 C py
64 0.151675 3 C s 182 -0.142184 7 Cl py
151 -0.122107 6 C s 180 -0.116793 7 Cl s
300 0.115896 11 H s 124 -0.114246 5 C py
299 0.110910 11 H s 188 0.106586 7 Cl py
Vector 28 Occ=2.000000D+00 E=-4.722863D-01
MO Center= 2.2D+00, 5.8D-01, -6.7D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.225820 1 C s 220 -0.221554 8 C pz
278 -0.157927 10 O pz 248 0.153943 9 O py
216 -0.149967 8 C pz 282 -0.131618 10 O pz
250 -0.130456 9 O s 277 0.125611 10 O py
72 -0.121550 3 C s 246 -0.117752 9 O s
Vector 29 Occ=2.000000D+00 E=-4.621367D-01
MO Center= -6.4D-01, 7.1D-02, -2.1D-03, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.180385 7 Cl py 95 -0.145127 4 C py
320 0.141792 13 H s 124 -0.133668 5 C py
37 -0.126618 2 C py 182 -0.123218 7 Cl py
300 -0.121883 11 H s 8 -0.119680 1 C py
7 0.112876 1 C px 180 -0.112523 7 Cl s
Vector 30 Occ=2.000000D+00 E=-4.614210D-01
MO Center= 2.2D+00, 8.6D-02, -2.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 0.238004 9 O s 246 0.195266 9 O s
219 0.187897 8 C py 248 -0.175355 9 O py
14 0.172630 1 C s 249 -0.171529 9 O pz
247 0.137848 9 O px 278 -0.133248 10 O pz
215 0.130882 8 C py 244 -0.127561 9 O py
Vector 31 Occ=2.000000D+00 E=-4.219193D-01
MO Center= -3.4D-01, 1.3D-01, 3.9D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.180054 7 Cl pz 125 0.173723 5 C pz
154 0.132427 6 C pz 130 -0.130741 5 C s
14 0.119184 1 C s 96 0.119132 4 C pz
225 -0.116408 8 C s 183 -0.112638 7 Cl pz
121 0.110585 5 C pz 129 0.111062 5 C pz
Vector 32 Occ=2.000000D+00 E=-4.208829D-01
MO Center= 1.0D-01, 8.4D-01, 1.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 -0.224009 10 O px 72 0.217273 3 C s
130 -0.189228 5 C s 280 -0.174195 10 O px
152 -0.154800 6 C px 272 -0.155338 10 O px
279 -0.150391 10 O s 36 -0.122751 2 C px
7 0.116437 1 C px 330 0.112680 14 H s
Vector 33 Occ=2.000000D+00 E=-3.972118D-01
MO Center= 7.3D-01, 4.6D-01, 4.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 0.201177 10 O px 130 0.173070 5 C s
72 -0.162857 3 C s 218 -0.160027 8 C px
280 0.159040 10 O px 279 0.150370 10 O s
225 0.149021 8 C s 248 -0.148516 9 O py
272 0.140508 10 O px 94 -0.137649 4 C px
Vector 34 Occ=2.000000D+00 E=-3.931287D-01
MO Center= -5.8D-01, 2.6D-01, -7.2D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.178097 3 C py 95 -0.166733 4 C py
191 -0.150556 7 Cl py 37 -0.147127 2 C py
153 -0.144978 6 C py 8 0.138090 1 C py
190 -0.130980 7 Cl px 62 0.125378 3 C py
124 0.124724 5 C py 300 0.119773 11 H s
Vector 35 Occ=2.000000D+00 E=-3.599994D-01
MO Center= -9.8D-01, -6.2D-01, 2.9D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.405103 7 Cl pz 183 -0.250886 7 Cl pz
195 0.245960 7 Cl pz 189 0.188063 7 Cl pz
72 0.171912 3 C s 38 -0.158914 2 C pz
67 -0.128163 3 C pz 9 -0.121346 1 C pz
42 -0.119103 2 C pz 34 -0.104238 2 C pz
Vector 36 Occ=2.000000D+00 E=-3.415836D-01
MO Center= 2.5D+00, 7.6D-01, -3.0D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.790950 3 C s 14 -0.488597 1 C s
130 -0.297867 5 C s 44 -0.294607 2 C px
278 0.279040 10 O pz 249 -0.261476 9 O pz
282 0.254936 10 O pz 253 -0.219475 9 O pz
274 0.190799 10 O pz 102 -0.180834 4 C px
Vector 37 Occ=2.000000D+00 E=-3.329065D-01
MO Center= -1.9D+00, -2.1D+00, 1.1D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.486404 7 Cl px 193 0.327708 7 Cl px
181 -0.304486 7 Cl px 191 -0.241746 7 Cl py
187 0.232008 7 Cl px 14 -0.225509 1 C s
194 -0.162701 7 Cl py 182 0.151573 7 Cl py
97 -0.123626 4 C s 155 0.117057 6 C s
Vector 38 Occ=2.000000D+00 E=-3.033928D-01
MO Center= 1.5D+00, 1.9D-01, -2.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.266557 9 O px 251 0.241636 9 O px
243 0.184464 9 O px 248 0.175730 9 O py
252 0.153050 9 O py 72 0.149472 3 C s
130 -0.149252 5 C s 244 0.122408 9 O py
9 -0.118441 1 C pz 154 -0.118349 6 C pz
Vector 39 Occ=2.000000D+00 E=-2.907905D-01
MO Center= 6.5D-01, 2.6D-01, -1.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.214409 9 O px 251 0.195340 9 O px
67 -0.173967 3 C pz 154 0.163411 6 C pz
96 -0.157377 4 C pz 9 0.152255 1 C pz
243 0.148436 9 O px 71 -0.135244 3 C pz
249 0.135603 9 O pz 158 0.134382 6 C pz
Vector 40 Occ=2.000000D+00 E=-2.776316D-01
MO Center= -1.0D+00, -3.7D-01, 9.4D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.324235 7 Cl pz 195 0.235225 7 Cl pz
125 -0.200766 5 C pz 38 0.198185 2 C pz
183 -0.197603 7 Cl pz 42 0.176049 2 C pz
129 -0.167205 5 C pz 189 0.151943 7 Cl pz
96 -0.145241 4 C pz 34 0.131065 2 C pz
Vector 41 Occ=0.000000D+00 E=-7.829833D-02
MO Center= 2.4D-01, 4.5D-01, -3.6D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.387982 3 C pz 162 0.288652 6 C pz
158 0.278744 6 C pz 71 0.251749 3 C pz
46 -0.228066 2 C pz 224 0.209763 8 C pz
154 0.202616 6 C pz 67 0.193857 3 C pz
104 -0.189096 4 C pz 42 -0.182067 2 C pz
Vector 42 Occ=0.000000D+00 E=-5.175621D-02
MO Center= -6.1D-01, 4.8D-01, 4.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -0.437914 2 C pz 17 0.424817 1 C pz
133 -0.384354 5 C pz 104 0.335067 4 C pz
13 0.317039 1 C pz 129 -0.315831 5 C pz
42 -0.296915 2 C pz 100 0.298043 4 C pz
341 -0.240352 15 H s 283 0.228603 10 O s
Vector 43 Occ=0.000000D+00 E=-2.693242D-02
MO Center= 9.2D-02, 2.7D+00, 4.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 -1.546425 11 H s 225 1.476753 8 C s
312 -1.358760 12 H s 43 1.212095 2 C s
132 1.197068 5 C py 73 -1.092125 3 C px
15 -1.081749 1 C px 72 -0.923496 3 C s
130 0.878821 5 C s 196 0.805691 7 Cl s
Vector 44 Occ=0.000000D+00 E=-6.406433D-03
MO Center= -1.5D+00, 1.2D+00, 3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.535441 5 C s 332 -2.080120 14 H s
196 -1.808381 7 Cl s 302 -1.792961 11 H s
160 -1.447297 6 C px 72 -1.425166 3 C s
45 -1.383109 2 C py 312 1.380582 12 H s
16 1.084891 1 C py 342 0.879045 15 H s
Vector 45 Occ=0.000000D+00 E= 7.359653D-05
MO Center= -2.3D+00, -1.6D+00, 3.8D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 5.864073 7 Cl s 132 4.809585 5 C py
72 -2.644003 3 C s 160 -2.186650 6 C px
131 2.156235 5 C px 225 2.078097 8 C s
332 -2.070493 14 H s 198 1.672004 7 Cl py
16 1.424780 1 C py 73 -1.249676 3 C px
Vector 46 Occ=0.000000D+00 E= 9.062361D-03
MO Center= -5.7D-01, 4.6D-01, 2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.551134 5 C s 14 -3.706497 1 C s
72 -3.220726 3 C s 322 -2.930281 13 H s
132 2.333365 5 C py 225 2.336624 8 C s
302 2.332542 11 H s 102 2.037747 4 C px
312 1.889770 12 H s 103 -1.809563 4 C py
Vector 47 Occ=0.000000D+00 E= 1.881940D-02
MO Center= 4.8D-01, 2.8D-01, -1.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.597054 1 C s 130 -2.342052 5 C s
322 1.204654 13 H s 103 1.110045 4 C py
74 -0.892502 3 C py 162 -0.856907 6 C pz
161 -0.819327 6 C py 132 -0.763446 5 C py
17 0.625127 1 C pz 302 -0.620608 11 H s
Vector 48 Occ=0.000000D+00 E= 2.406437D-02
MO Center= -4.6D-01, 7.4D-01, -3.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.549409 3 C s 14 -7.629900 1 C s
103 -3.981478 4 C py 332 3.869000 14 H s
322 -3.549070 13 H s 132 3.461546 5 C py
160 3.330760 6 C px 312 -2.991233 12 H s
15 -2.716694 1 C px 45 2.646369 2 C py
Vector 49 Occ=0.000000D+00 E= 3.215040D-02
MO Center= -9.8D-01, 1.4D+00, 3.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 5.062153 11 H s 312 -4.415694 12 H s
16 -3.485198 1 C py 332 -3.471504 14 H s
15 2.847684 1 C px 45 2.584703 2 C py
103 2.425507 4 C py 160 -2.417932 6 C px
322 2.315812 13 H s 132 -2.070220 5 C py
Vector 50 Occ=0.000000D+00 E= 4.180432D-02
MO Center= -3.2D-01, -1.9D-01, -5.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.101070 3 C s 130 -6.053867 5 C s
102 -2.623717 4 C px 132 2.594474 5 C py
15 -2.572023 1 C px 14 -2.296414 1 C s
196 2.232112 7 Cl s 161 -2.118885 6 C py
322 1.712052 13 H s 73 -1.505381 3 C px
Vector 51 Occ=0.000000D+00 E= 4.596646D-02
MO Center= 1.2D-01, 4.9D-01, 4.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.870298 7 Cl s 312 -4.010092 12 H s
132 3.627002 5 C py 130 -3.413442 5 C s
45 2.681274 2 C py 131 2.414125 5 C px
322 1.949434 13 H s 159 -1.751346 6 C s
302 1.730599 11 H s 44 1.559684 2 C px
Vector 52 Occ=0.000000D+00 E= 6.157164D-02
MO Center= -4.4D-01, -7.1D-02, -3.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.705466 3 C s 312 -3.533115 12 H s
196 -2.945245 7 Cl s 16 -2.818224 1 C py
130 -2.819559 5 C s 45 2.744271 2 C py
302 2.693827 11 H s 132 -2.581514 5 C py
342 2.164147 15 H s 14 -2.098814 1 C s
Vector 53 Occ=0.000000D+00 E= 7.189876D-02
MO Center= 5.4D-01, 8.9D-01, 2.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.031034 3 C s 225 -7.340381 8 C s
132 -5.722688 5 C py 196 -5.555594 7 Cl s
159 4.730212 6 C s 131 -3.733840 5 C px
130 -3.076768 5 C s 302 2.717079 11 H s
226 2.609025 8 C px 74 -2.119726 3 C py
Vector 54 Occ=0.000000D+00 E= 7.357317D-02
MO Center= 2.4D-01, 2.3D-01, 3.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.443707 3 C s 225 -7.331572 8 C s
159 6.459458 6 C s 196 -5.375132 7 Cl s
14 -4.827891 1 C s 132 -3.879184 5 C py
131 -3.501557 5 C px 43 -3.091777 2 C s
226 3.030014 8 C px 15 2.897350 1 C px
Vector 55 Occ=0.000000D+00 E= 7.857039D-02
MO Center= -2.8D-01, -2.0D-01, 4.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.079507 3 C s 225 -10.101168 8 C s
159 9.682046 6 C s 43 -7.669427 2 C s
130 -6.257127 5 C s 73 6.168519 3 C px
16 5.147913 1 C py 102 -4.414953 4 C px
132 4.078479 5 C py 15 3.831286 1 C px
Vector 56 Occ=0.000000D+00 E= 8.383401D-02
MO Center= 1.6D-01, 1.4D+00, 3.2D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 12.538927 8 C s 72 -10.178282 3 C s
43 9.770605 2 C s 14 9.648008 1 C s
159 -8.286973 6 C s 161 -7.343358 6 C py
15 -4.816975 1 C px 312 -4.477729 12 H s
16 -4.088556 1 C py 73 -3.962509 3 C px
Vector 57 Occ=0.000000D+00 E= 9.374676D-02
MO Center= 4.2D-01, 1.7D-01, -2.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -15.057948 5 C s 72 13.754028 3 C s
225 -13.363558 8 C s 159 8.925254 6 C s
14 6.532965 1 C s 73 5.567048 3 C px
312 -5.314981 12 H s 44 4.798712 2 C px
102 -4.680597 4 C px 45 4.370836 2 C py
Vector 58 Occ=0.000000D+00 E= 9.757066D-02
MO Center= 9.5D-03, 8.2D-01, -9.9D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 10.096711 8 C s 72 -8.394224 3 C s
159 -7.757900 6 C s 226 -5.029582 8 C px
16 -4.701629 1 C py 302 4.692800 11 H s
44 -4.346859 2 C px 131 3.930212 5 C px
161 -3.206672 6 C py 101 -3.050366 4 C s
Vector 59 Occ=0.000000D+00 E= 1.015109D-01
MO Center= -1.7D+00, 1.9D+00, 1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 -8.091608 11 H s 16 7.405421 1 C py
130 6.045420 5 C s 132 6.034451 5 C py
14 -5.783620 1 C s 225 5.696464 8 C s
74 5.085190 3 C py 73 -4.973821 3 C px
15 -4.675727 1 C px 44 -4.067414 2 C px
Vector 60 Occ=0.000000D+00 E= 1.102781D-01
MO Center= -4.5D-01, 1.4D+00, -1.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.082337 3 C s 130 -19.372196 5 C s
225 -8.552343 8 C s 312 -8.442454 12 H s
196 7.849907 7 Cl s 45 7.336402 2 C py
160 6.647768 6 C px 132 5.818901 5 C py
332 5.269289 14 H s 102 -5.102744 4 C px
Vector 61 Occ=0.000000D+00 E= 1.117711D-01
MO Center= -8.2D-01, -1.4D-01, -6.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.544535 3 C s 130 -12.776225 5 C s
225 -9.002621 8 C s 159 5.539801 6 C s
160 4.783601 6 C px 332 4.502394 14 H s
226 3.265723 8 C px 103 -3.034567 4 C py
73 2.852798 3 C px 43 -2.604853 2 C s
Vector 62 Occ=0.000000D+00 E= 1.183874D-01
MO Center= -6.8D-01, 2.3D-02, 1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.166693 1 C s 225 -4.089230 8 C s
196 -3.742264 7 Cl s 132 -3.521468 5 C py
159 3.121171 6 C s 162 2.913921 6 C pz
73 2.743336 3 C px 15 2.424901 1 C px
44 2.257194 2 C px 17 -2.233068 1 C pz
Vector 63 Occ=0.000000D+00 E= 1.212602D-01
MO Center= -2.4D+00, -1.6D-02, -3.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 33.522647 1 C s 72 -20.885656 3 C s
130 -15.343034 5 C s 131 11.427845 5 C px
160 -10.795917 6 C px 161 -9.813465 6 C py
332 -9.531560 14 H s 44 8.803451 2 C px
15 7.676297 1 C px 196 7.472529 7 Cl s
Vector 64 Occ=0.000000D+00 E= 1.224545D-01
MO Center= -2.3D-01, -5.2D-01, -2.0D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -8.183914 3 C s 196 -7.720509 7 Cl s
14 7.455232 1 C s 132 -7.133588 5 C py
225 -6.903493 8 C s 130 5.799941 5 C s
44 5.659489 2 C px 159 5.028704 6 C s
103 4.499063 4 C py 73 3.980421 3 C px
Vector 65 Occ=0.000000D+00 E= 1.250760D-01
MO Center= -7.4D-01, -3.8D-01, -5.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.337249 5 C s 225 5.024271 8 C s
14 -4.602575 1 C s 72 -4.010025 3 C s
160 -4.003773 6 C px 159 -2.421907 6 C s
332 -2.336950 14 H s 75 -2.225004 3 C pz
44 -2.163855 2 C px 228 1.859522 8 C pz
Vector 66 Occ=0.000000D+00 E= 1.279701D-01
MO Center= -4.7D-01, -3.9D-01, 3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 5.355668 4 C py 14 -4.660435 1 C s
130 4.088897 5 C s 322 3.627924 13 H s
225 -3.251500 8 C s 75 3.040986 3 C pz
161 2.927799 6 C py 196 -2.882886 7 Cl s
43 -2.704577 2 C s 132 -2.711143 5 C py
Vector 67 Occ=0.000000D+00 E= 1.325340D-01
MO Center= 4.1D-01, -1.2D+00, -8.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.607562 1 C s 103 11.784577 4 C py
72 -11.481464 3 C s 322 11.039300 13 H s
130 -10.664171 5 C s 132 -7.996882 5 C py
225 -6.515637 8 C s 44 6.000250 2 C px
73 5.981630 3 C px 74 -5.994915 3 C py
Vector 68 Occ=0.000000D+00 E= 1.468383D-01
MO Center= 5.8D-01, 6.1D-01, -2.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.897047 5 C s 312 9.067027 12 H s
16 8.196792 1 C py 45 -7.696923 2 C py
43 -7.270519 2 C s 161 6.901047 6 C py
302 -5.876117 11 H s 14 -5.114615 1 C s
72 -4.895349 3 C s 227 4.875175 8 C py
Vector 69 Occ=0.000000D+00 E= 1.561941D-01
MO Center= -1.3D-01, 4.7D-01, 7.6D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.296995 5 C s 72 -21.162906 3 C s
15 10.377893 1 C px 103 7.896801 4 C py
161 7.398636 6 C py 196 -6.917510 7 Cl s
302 5.594510 11 H s 160 -5.494619 6 C px
73 4.851362 3 C px 102 4.826470 4 C px
Vector 70 Occ=0.000000D+00 E= 1.594580D-01
MO Center= -3.6D-01, 1.5D-01, 1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.865414 3 C s 225 -15.378613 8 C s
159 11.866717 6 C s 14 -9.388768 1 C s
161 8.974514 6 C py 15 8.433472 1 C px
43 -5.635208 2 C s 302 5.346258 11 H s
226 5.181170 8 C px 312 -4.477477 12 H s
Vector 71 Occ=0.000000D+00 E= 1.630259D-01
MO Center= -1.2D-01, 1.1D+00, 2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.558995 5 C s 16 14.323780 1 C py
14 -12.548465 1 C s 43 -10.102345 2 C s
45 -9.153198 2 C py 161 9.123283 6 C py
159 8.425676 6 C s 102 8.002941 4 C px
225 -7.129591 8 C s 302 -6.253152 11 H s
Vector 72 Occ=0.000000D+00 E= 1.714931D-01
MO Center= -7.0D-01, 1.5D-01, -1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -27.204840 5 C s 14 25.889230 1 C s
225 -17.131912 8 C s 159 11.537883 6 C s
161 -11.423672 6 C py 44 10.436784 2 C px
73 8.026899 3 C px 131 7.817715 5 C px
196 7.113743 7 Cl s 43 -6.164404 2 C s
Vector 73 Occ=0.000000D+00 E= 1.772755D-01
MO Center= -1.9D-01, 7.4D-01, -4.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 33.942263 5 C s 72 -18.429995 3 C s
161 11.529978 6 C py 14 -10.570045 1 C s
102 10.248006 4 C px 15 9.890848 1 C px
16 7.619832 1 C py 75 6.917101 3 C pz
46 -5.964869 2 C pz 159 5.873023 6 C s
Vector 74 Occ=0.000000D+00 E= 1.814173D-01
MO Center= -3.9D-01, -4.6D-02, 1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.372862 5 C s 72 -19.198041 3 C s
133 7.594510 5 C pz 161 7.478104 6 C py
102 7.001462 4 C px 14 -6.034751 1 C s
16 5.234576 1 C py 15 4.853900 1 C px
162 -4.735797 6 C pz 74 4.659287 3 C py
Vector 75 Occ=0.000000D+00 E= 1.930361D-01
MO Center= -3.0D-01, 1.2D+00, 2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 53.897405 3 C s 14 -38.331667 1 C s
130 -18.400495 5 C s 44 -15.423299 2 C px
102 -14.088774 4 C px 132 13.849661 5 C py
103 -12.140538 4 C py 45 9.734678 2 C py
196 9.611330 7 Cl s 15 -6.566253 1 C px
Vector 76 Occ=0.000000D+00 E= 1.980951D-01
MO Center= -3.6D-02, 4.7D-01, 2.4D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 60.265994 3 C s 14 -34.856089 1 C s
131 -19.453549 5 C px 196 -16.995572 7 Cl s
225 -16.845840 8 C s 130 -12.435463 5 C s
44 -11.306984 2 C px 159 9.669208 6 C s
160 8.960838 6 C px 132 -8.577770 5 C py
Vector 77 Occ=0.000000D+00 E= 2.005414D-01
MO Center= -3.8D-01, 3.0D-01, 4.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 45.543812 1 C s 130 -27.858765 5 C s
132 -24.409218 5 C py 196 -17.327045 7 Cl s
225 -15.829631 8 C s 73 15.231779 3 C px
74 -11.767252 3 C py 161 -10.922568 6 C py
159 9.733820 6 C s 16 -9.267835 1 C py
Vector 78 Occ=0.000000D+00 E= 2.076838D-01
MO Center= 1.2D+00, 7.5D-01, 6.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.732382 1 C s 43 15.002097 2 C s
225 12.694966 8 C s 159 -12.571177 6 C s
161 -12.161915 6 C py 130 -10.682871 5 C s
15 -9.737987 1 C px 16 -8.996960 1 C py
72 -8.953105 3 C s 73 -6.491572 3 C px
Vector 79 Occ=0.000000D+00 E= 2.153008D-01
MO Center= -7.2D-01, 6.8D-01, -5.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 34.531712 3 C s 130 -32.158513 5 C s
15 -24.632997 1 C px 43 24.422285 2 C s
159 -24.487619 6 C s 73 -21.725429 3 C px
225 15.976519 8 C s 161 -13.898994 6 C py
45 13.574637 2 C py 16 -12.788351 1 C py
Vector 80 Occ=0.000000D+00 E= 2.361620D-01
MO Center= 6.0D-01, 1.2D+00, -1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 53.217530 8 C s 72 -47.576215 3 C s
159 -45.383073 6 C s 43 24.207974 2 C s
73 -20.719571 3 C px 16 -16.333058 1 C py
44 -15.887083 2 C px 15 -13.680542 1 C px
130 12.767584 5 C s 226 -12.740745 8 C px
Vector 81 Occ=0.000000D+00 E= 2.436831D-01
MO Center= -7.8D-01, 2.6D-01, 6.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.386871 1 C s 72 -22.751443 3 C s
43 22.376042 2 C s 161 -21.098747 6 C py
196 -20.107269 7 Cl s 225 16.968548 8 C s
159 -14.399527 6 C s 132 -12.828379 5 C py
16 -10.863775 1 C py 15 -10.488001 1 C px
Vector 82 Occ=0.000000D+00 E= 2.469430D-01
MO Center= 5.4D-02, 2.8D-01, -9.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 44.267037 8 C s 130 40.026233 5 C s
159 -34.667178 6 C s 72 -32.866131 3 C s
73 -23.210857 3 C px 43 21.108747 2 C s
14 -18.986970 1 C s 196 -16.767281 7 Cl s
44 -16.066115 2 C px 15 -15.245158 1 C px
Vector 83 Occ=0.000000D+00 E= 2.539029D-01
MO Center= -2.2D-01, 3.2D-01, 2.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 22.616582 8 C s 159 -19.791492 6 C s
130 -15.935575 5 C s 161 -15.841112 6 C py
14 15.137236 1 C s 72 -14.491083 3 C s
43 12.827450 2 C s 15 -12.671300 1 C px
131 10.253059 5 C px 132 7.144175 5 C py
Vector 84 Occ=0.000000D+00 E= 2.611210D-01
MO Center= -1.7D-01, 9.8D-02, -1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 39.474996 5 C s 72 -25.599114 3 C s
15 13.723066 1 C px 161 11.825839 6 C py
102 10.527207 4 C px 14 -10.096335 1 C s
160 -9.172317 6 C px 159 8.724059 6 C s
43 -7.584415 2 C s 16 7.450822 1 C py
Vector 85 Occ=0.000000D+00 E= 2.639310D-01
MO Center= -8.3D-02, 7.4D-01, -3.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 47.282011 3 C s 14 -31.225030 1 C s
130 -17.004072 5 C s 103 -15.240463 4 C py
45 14.896772 2 C py 44 -14.186355 2 C px
15 -13.277355 1 C px 131 -12.125451 5 C px
16 -11.276908 1 C py 43 11.075145 2 C s
Vector 86 Occ=0.000000D+00 E= 2.720963D-01
MO Center= 1.8D+00, 8.7D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -24.299003 8 C s 14 23.393407 1 C s
159 22.636249 6 C s 44 18.006541 2 C px
73 17.936921 3 C px 43 -16.683503 2 C s
72 -16.134047 3 C s 15 15.460570 1 C px
196 10.693568 7 Cl s 131 7.146018 5 C px
Vector 87 Occ=0.000000D+00 E= 2.850922D-01
MO Center= 2.2D+00, 5.2D-02, -7.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.029071 6 C s 15 11.624814 1 C px
225 -11.303478 8 C s 44 9.018924 2 C px
43 -7.489415 2 C s 73 6.607017 3 C px
161 6.539810 6 C py 196 6.536635 7 Cl s
72 -6.482078 3 C s 130 6.130878 5 C s
Vector 88 Occ=0.000000D+00 E= 2.930427D-01
MO Center= 4.1D-01, 7.2D-01, 7.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -50.601690 3 C s 14 47.266151 1 C s
44 16.325354 2 C px 131 14.379622 5 C px
103 12.969355 4 C py 161 -10.363881 6 C py
160 -9.856029 6 C px 102 9.210935 4 C px
74 -9.148140 3 C py 16 -8.315316 1 C py
Vector 89 Occ=0.000000D+00 E= 2.966239D-01
MO Center= 1.7D+00, 1.0D+00, 6.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.593233 1 C py 72 -13.269040 3 C s
45 -11.242569 2 C py 225 -10.677800 8 C s
130 10.434252 5 C s 14 9.958446 1 C s
44 8.770351 2 C px 159 7.912116 6 C s
302 -7.081449 11 H s 43 -6.948988 2 C s
Vector 90 Occ=0.000000D+00 E= 3.054963D-01
MO Center= 2.5D+00, 8.2D-01, -2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.524960 3 C s 130 -15.795421 5 C s
14 -13.335222 1 C s 45 9.998942 2 C py
44 -7.817829 2 C px 131 -7.464457 5 C px
160 7.187523 6 C px 74 -6.996709 3 C py
227 6.476121 8 C py 15 -5.857804 1 C px
Vector 91 Occ=0.000000D+00 E= 3.104563D-01
MO Center= 1.7D+00, 1.5D-01, -2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 21.899897 5 C s 72 -17.221196 3 C s
73 -9.248205 3 C px 16 8.262301 1 C py
102 7.308941 4 C px 45 -5.908841 2 C py
196 -5.026612 7 Cl s 302 -4.673050 11 H s
103 4.307801 4 C py 44 3.982135 2 C px
Vector 92 Occ=0.000000D+00 E= 3.149414D-01
MO Center= -5.6D-05, 2.9D-01, 2.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 22.205679 8 C s 44 -17.319585 2 C px
159 -16.872672 6 C s 43 13.620237 2 C s
14 -13.146125 1 C s 73 -12.049629 3 C px
103 -12.060792 4 C py 196 -11.318528 7 Cl s
160 -7.809679 6 C px 72 7.656102 3 C s
Vector 93 Occ=0.000000D+00 E= 3.236397D-01
MO Center= 7.6D-02, 1.6D-01, -2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 23.280705 5 C s 225 -16.599732 8 C s
72 -14.948181 3 C s 43 -14.158636 2 C s
159 13.888438 6 C s 102 13.246853 4 C px
44 12.962810 2 C px 16 12.409169 1 C py
160 10.840452 6 C px 161 10.368222 6 C py
Vector 94 Occ=0.000000D+00 E= 3.361885D-01
MO Center= 1.4D+00, 1.2D+00, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.444554 3 C s 130 -17.234876 5 C s
159 11.923562 6 C s 73 11.839618 3 C px
225 -11.488365 8 C s 283 -11.018005 10 O s
102 -9.113964 4 C px 16 9.036044 1 C py
132 8.786336 5 C py 160 8.624193 6 C px
Vector 95 Occ=0.000000D+00 E= 3.452908D-01
MO Center= 6.5D-01, -1.0D-01, -2.5D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 28.743055 1 C s 130 -24.946762 5 C s
225 -19.417813 8 C s 73 15.551246 3 C px
159 14.686190 6 C s 102 -13.151262 4 C px
15 11.888397 1 C px 44 11.144051 2 C px
131 10.949740 5 C px 74 -10.073894 3 C py
Vector 96 Occ=0.000000D+00 E= 3.634208D-01
MO Center= 9.8D-01, 2.0D-02, -1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.161018 6 C s 43 -7.329303 2 C s
15 6.738450 1 C px 225 -6.555958 8 C s
73 6.468718 3 C px 161 5.905255 6 C py
283 -5.765520 10 O s 254 5.624515 9 O s
102 -5.595876 4 C px 39 -5.338998 2 C s
Vector 97 Occ=0.000000D+00 E= 3.835512D-01
MO Center= 2.9D-01, -2.6D-01, -4.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.066885 3 C s 130 -18.601876 5 C s
15 -11.542024 1 C px 14 -9.611975 1 C s
102 -8.229048 4 C px 44 -7.883447 2 C px
103 -7.373241 4 C py 43 6.795854 2 C s
73 -5.454081 3 C px 159 -5.414574 6 C s
Vector 98 Occ=0.000000D+00 E= 4.000563D-01
MO Center= -2.9D-01, 7.2D-01, 1.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.616396 1 C s 73 11.650266 3 C px
159 7.458636 6 C s 225 -7.040306 8 C s
132 -6.583017 5 C py 283 -6.529874 10 O s
72 -6.244694 3 C s 15 5.758427 1 C px
39 5.742839 2 C s 44 4.537958 2 C px
Vector 99 Occ=0.000000D+00 E= 4.076792D-01
MO Center= -6.4D-01, -5.2D-01, 6.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.587586 3 C s 130 -15.237458 5 C s
225 -13.555692 8 C s 159 9.494592 6 C s
102 -7.665417 4 C px 73 5.412793 3 C px
39 -4.671678 2 C s 43 -4.016861 2 C s
103 -3.823988 4 C py 227 -3.841838 8 C py
Vector 100 Occ=0.000000D+00 E= 4.145158D-01
MO Center= 1.4D-02, -1.4D-01, -8.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.007033 3 C s 130 -18.035014 5 C s
102 -6.470364 4 C px 16 -4.632218 1 C py
45 4.437776 2 C py 225 -4.374393 8 C s
126 4.015842 5 C s 97 3.576536 4 C s
10 -3.411112 1 C s 68 3.298303 3 C s
Vector 101 Occ=0.000000D+00 E= 4.161848D-01
MO Center= -9.0D-01, -1.1D+00, -2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 5.024167 9 O s 130 4.903504 5 C s
74 4.875901 3 C py 16 4.648982 1 C py
126 -4.568963 5 C s 102 -4.265378 4 C px
221 -3.608909 8 C s 14 -3.190383 1 C s
132 2.968215 5 C py 39 2.772655 2 C s
Vector 102 Occ=0.000000D+00 E= 4.273421D-01
MO Center= -7.5D-01, -7.6D-02, -1.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -16.711011 3 C s 14 16.218202 1 C s
225 13.229662 8 C s 43 9.957362 2 C s
159 -9.598048 6 C s 161 -8.037483 6 C py
16 -6.386377 1 C py 160 -6.047772 6 C px
97 5.214478 4 C s 332 -4.546249 14 H s
Vector 103 Occ=0.000000D+00 E= 4.378115D-01
MO Center= -5.3D-01, -6.7D-01, -9.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.913787 3 C s 159 6.330445 6 C s
102 -5.980269 4 C px 103 -5.243429 4 C py
73 4.888168 3 C px 225 -4.507274 8 C s
196 -4.470439 7 Cl s 227 -3.605736 8 C py
70 3.465140 3 C py 157 -3.121266 6 C py
Vector 104 Occ=0.000000D+00 E= 4.416486D-01
MO Center= -1.4D+00, -1.3D+00, -2.5D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.707022 3 C s 130 -4.562272 5 C s
14 -3.032963 1 C s 44 -3.027678 2 C px
254 -2.903751 9 O s 126 2.828204 5 C s
10 2.321387 1 C s 103 -2.233670 4 C py
131 -2.028381 5 C px 45 1.981336 2 C py
Vector 105 Occ=0.000000D+00 E= 4.441212D-01
MO Center= -1.4D+00, -1.3D+00, 1.1D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -10.120967 8 C s 72 9.965242 3 C s
159 9.574530 6 C s 43 -7.702611 2 C s
73 7.244013 3 C px 14 -4.549249 1 C s
161 4.506377 6 C py 15 3.979159 1 C px
103 -3.807230 4 C py 16 3.619526 1 C py
Vector 106 Occ=0.000000D+00 E= 4.550548D-01
MO Center= -7.1D-01, 9.0D-01, 5.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.027696 3 C s 73 -13.754694 3 C px
43 11.630629 2 C s 159 -11.066208 6 C s
14 -10.389251 1 C s 15 -7.378882 1 C px
225 7.399037 8 C s 45 7.093655 2 C py
39 -6.084892 2 C s 130 -6.042778 5 C s
Vector 107 Occ=0.000000D+00 E= 4.635209D-01
MO Center= -6.4D-01, -8.0D-01, 1.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.015042 5 C s 72 -15.487883 3 C s
97 11.194668 4 C s 196 -9.920969 7 Cl s
14 -8.815242 1 C s 132 -8.529684 5 C py
161 8.332222 6 C py 103 7.255618 4 C py
131 -7.208475 5 C px 102 7.148682 4 C px
Vector 108 Occ=0.000000D+00 E= 4.721421D-01
MO Center= -8.7D-01, 1.6D-01, -2.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.213163 3 C s 130 -17.623658 5 C s
225 -9.277430 8 C s 102 -7.766554 4 C px
159 7.640979 6 C s 14 -7.387189 1 C s
155 -6.447290 6 C s 103 -5.769420 4 C py
196 5.531208 7 Cl s 132 5.291734 5 C py
Vector 109 Occ=0.000000D+00 E= 4.832055D-01
MO Center= -1.1D+00, -9.8D-02, 1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 17.664393 5 C s 72 -9.782539 3 C s
132 9.079036 5 C py 14 -7.948955 1 C s
196 7.974799 7 Cl s 15 7.211161 1 C px
10 6.872567 1 C s 161 6.860445 6 C py
159 6.659331 6 C s 43 -6.122755 2 C s
Vector 110 Occ=0.000000D+00 E= 4.886569D-01
MO Center= -4.6D-01, -1.4D-01, 1.1D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.710829 1 C s 130 -5.576458 5 C s
102 -5.016550 4 C px 10 -4.700693 1 C s
73 4.141693 3 C px 321 3.828546 13 H s
97 3.780338 4 C s 99 3.399111 4 C py
40 -3.354475 2 C px 45 -3.351502 2 C py
Vector 111 Occ=0.000000D+00 E= 4.969832D-01
MO Center= 1.8D-01, 6.4D-01, 2.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.217088 3 C s 225 -18.262308 8 C s
159 15.478010 6 C s 221 -14.798829 8 C s
43 -11.636183 2 C s 130 -10.793581 5 C s
73 8.036374 3 C px 16 7.497851 1 C py
39 6.244053 2 C s 102 -6.025060 4 C px
Vector 112 Occ=0.000000D+00 E= 5.033305D-01
MO Center= -6.7D-01, 1.1D+00, 9.3D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.815536 3 C s 130 -17.431429 5 C s
225 -16.152077 8 C s 159 10.051274 6 C s
221 -7.983970 8 C s 131 -6.008322 5 C px
283 5.391635 10 O s 102 -5.188439 4 C px
132 -4.210117 5 C py 14 -4.095833 1 C s
Vector 113 Occ=0.000000D+00 E= 5.183257D-01
MO Center= -1.9D-01, 4.3D-01, 2.6D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.480531 3 C s 130 -16.049579 5 C s
225 -15.972632 8 C s 159 9.825723 6 C s
131 -6.064854 5 C px 68 -5.018572 3 C s
102 -4.774539 4 C px 196 -4.738614 7 Cl s
126 4.590648 5 C s 14 -4.517474 1 C s
Vector 114 Occ=0.000000D+00 E= 5.269546D-01
MO Center= -9.5D-01, -8.4D-01, 5.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.114754 3 C s 130 -22.625702 5 C s
196 -20.176886 7 Cl s 132 -17.015625 5 C py
126 12.123248 5 C s 131 -10.151265 5 C px
225 -9.936398 8 C s 16 -6.870704 1 C py
43 6.899340 2 C s 102 -6.332921 4 C px
Vector 115 Occ=0.000000D+00 E= 5.375090D-01
MO Center= 1.7D-01, 9.4D-01, 3.8D-03, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 8.739416 8 C s 196 -7.661606 7 Cl s
159 -7.554775 6 C s 132 -5.729751 5 C py
44 -5.646433 2 C px 43 5.609614 2 C s
72 -5.627783 3 C s 341 5.034299 15 H s
283 -4.089763 10 O s 221 3.730342 8 C s
Vector 116 Occ=0.000000D+00 E= 5.505135D-01
MO Center= 4.5D-02, 4.0D-01, -2.1D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 10.935422 8 C s 72 -9.691510 3 C s
159 -8.247129 6 C s 132 5.367787 5 C py
155 -5.043351 6 C s 196 4.482497 7 Cl s
73 -4.273149 3 C px 43 4.220956 2 C s
97 4.009454 4 C s 221 3.993434 8 C s
Vector 117 Occ=0.000000D+00 E= 5.621473D-01
MO Center= 3.9D-01, 1.8D-01, -5.9D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.012145 3 C s 14 -11.916345 1 C s
68 -10.523293 3 C s 225 -10.367970 8 C s
130 -8.883492 5 C s 159 7.463879 6 C s
39 5.987944 2 C s 43 -5.533487 2 C s
102 -4.522388 4 C px 131 -4.536064 5 C px
Vector 118 Occ=0.000000D+00 E= 5.750728D-01
MO Center= -8.3D-02, 3.0D-01, 1.8D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.522304 3 C s 130 -15.557917 5 C s
10 10.278248 1 C s 15 -9.446732 1 C px
102 -8.578383 4 C px 45 8.295177 2 C py
14 -8.202406 1 C s 159 -7.448555 6 C s
155 -7.354488 6 C s 44 -7.132419 2 C px
Vector 119 Occ=0.000000D+00 E= 5.794108D-01
MO Center= -5.2D-01, 5.7D-01, 1.0D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 5.972203 8 C s 14 -4.780990 1 C s
130 4.650908 5 C s 16 3.554061 1 C py
10 3.403148 1 C s 68 -3.169051 3 C s
102 2.276600 4 C px 161 2.079578 6 C py
132 2.017346 5 C py 254 -2.007211 9 O s
Vector 120 Occ=0.000000D+00 E= 5.877558D-01
MO Center= -1.5D-01, 8.9D-01, 1.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.270798 5 C s 39 -13.722215 2 C s
196 -10.696023 7 Cl s 10 10.296401 1 C s
68 8.476875 3 C s 72 -6.094586 3 C s
14 -5.730661 1 C s 132 -5.645617 5 C py
221 -5.252500 8 C s 161 4.888391 6 C py
Vector 121 Occ=0.000000D+00 E= 5.961578D-01
MO Center= -4.3D-01, 1.3D+00, -2.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 9.786717 1 C py 221 8.298620 8 C s
44 8.186622 2 C px 14 7.770295 1 C s
10 7.189624 1 C s 196 6.913803 7 Cl s
132 6.509980 5 C py 72 -6.433281 3 C s
301 -6.002872 11 H s 302 -5.007147 11 H s
Vector 122 Occ=0.000000D+00 E= 6.027232D-01
MO Center= -2.1D-01, 1.1D+00, -3.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.885251 3 C s 14 -22.537067 1 C s
225 -10.420034 8 C s 161 10.004845 6 C py
159 9.429905 6 C s 10 9.150842 1 C s
131 -7.620516 5 C px 43 -6.993113 2 C s
155 -6.539134 6 C s 39 -5.150723 2 C s
Vector 123 Occ=0.000000D+00 E= 6.111012D-01
MO Center= -8.5D-01, 8.3D-01, 3.7D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.482570 5 C s 14 -10.133220 1 C s
16 8.548767 1 C py 43 -6.856907 2 C s
155 -6.767106 6 C s 45 -6.420029 2 C py
72 -6.288930 3 C s 132 6.121553 5 C py
39 5.797602 2 C s 15 5.475611 1 C px
Vector 124 Occ=0.000000D+00 E= 6.186746D-01
MO Center= -3.8D-02, 3.7D-01, 1.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.552353 3 C s 159 7.699603 6 C s
225 -7.661556 8 C s 155 -7.267649 6 C s
39 6.375236 2 C s 73 5.501184 3 C px
102 -5.488853 4 C px 16 4.999666 1 C py
126 4.896466 5 C s 97 -4.689953 4 C s
Vector 125 Occ=0.000000D+00 E= 6.290514D-01
MO Center= 6.1D-01, 1.0D+00, -3.7D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 10.451573 1 C px 225 -9.241725 8 C s
159 8.940030 6 C s 43 -7.499799 2 C s
73 7.193495 3 C px 45 -5.857573 2 C py
221 -5.795149 8 C s 126 5.527643 5 C s
72 -5.380866 3 C s 14 5.025662 1 C s
Vector 126 Occ=0.000000D+00 E= 6.342551D-01
MO Center= -6.7D-01, -3.1D-01, 5.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 17.927441 7 Cl s 130 16.701664 5 C s
132 14.195911 5 C py 14 -12.169707 1 C s
72 -12.018481 3 C s 43 -9.862279 2 C s
161 8.811258 6 C py 221 8.666108 8 C s
16 7.317952 1 C py 180 -7.172592 7 Cl s
Vector 127 Occ=0.000000D+00 E= 6.409145D-01
MO Center= -1.0D+00, -4.8D-01, 1.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 20.751486 8 C s 130 20.213678 5 C s
159 -15.634502 6 C s 14 -14.693149 1 C s
126 -13.201933 5 C s 73 -13.034282 3 C px
196 -12.669171 7 Cl s 43 10.466343 2 C s
155 10.071394 6 C s 72 -9.727060 3 C s
Vector 128 Occ=0.000000D+00 E= 6.461522D-01
MO Center= -7.8D-01, 4.4D-01, 1.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.508450 3 C s 196 -5.886801 7 Cl s
130 -5.739481 5 C s 225 -5.047065 8 C s
14 -4.444672 1 C s 102 -4.454748 4 C px
68 -4.202579 3 C s 159 4.051016 6 C s
221 4.004572 8 C s 132 -3.322549 5 C py
Vector 129 Occ=0.000000D+00 E= 6.510456D-01
MO Center= -1.1D+00, 5.0D-01, -3.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 40.999299 3 C s 14 -21.298967 1 C s
130 -14.660169 5 C s 160 14.049784 6 C px
225 -11.148121 8 C s 45 9.797298 2 C py
131 -9.712496 5 C px 155 -9.349479 6 C s
103 -7.730416 4 C py 68 -7.263865 3 C s
Vector 130 Occ=0.000000D+00 E= 6.622687D-01
MO Center= -5.4D-01, 7.3D-01, -6.4D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 20.894669 8 C s 159 -18.098473 6 C s
73 -13.480952 3 C px 72 -12.983405 3 C s
43 10.539122 2 C s 15 -9.554478 1 C px
130 7.443172 5 C s 44 -6.944815 2 C px
155 6.530420 6 C s 161 -5.852652 6 C py
Vector 131 Occ=0.000000D+00 E= 6.668925D-01
MO Center= -1.7D-01, -4.9D-01, -7.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 34.973723 1 C s 72 -22.720704 3 C s
103 15.464457 4 C py 130 -14.093780 5 C s
132 -12.177446 5 C py 16 -10.896936 1 C py
74 -10.852153 3 C py 131 9.982946 5 C px
160 -9.402375 6 C px 161 -8.711371 6 C py
Vector 132 Occ=0.000000D+00 E= 6.841088D-01
MO Center= 3.5D-01, 2.8D-01, 4.4D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 9.022564 8 C s 97 8.901707 4 C s
10 -7.516805 1 C s 72 5.605503 3 C s
155 -4.855384 6 C s 160 4.600910 6 C px
196 -4.433547 7 Cl s 103 -4.248568 4 C py
225 -4.004696 8 C s 73 3.947313 3 C px
Vector 133 Occ=0.000000D+00 E= 6.846536D-01
MO Center= -2.9D-01, 4.5D-01, -3.6D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.852438 5 C s 196 -10.294081 7 Cl s
225 8.852581 8 C s 45 -8.246241 2 C py
221 7.745754 8 C s 159 -7.143461 6 C s
68 -6.618544 3 C s 72 -6.556256 3 C s
43 6.025220 2 C s 102 5.815879 4 C px
Vector 134 Occ=0.000000D+00 E= 7.029811D-01
MO Center= 1.5D-01, 2.3D-01, -7.0D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.732109 1 C s 225 -7.921250 8 C s
44 7.319669 2 C px 221 -6.671029 8 C s
72 -6.086230 3 C s 159 5.982385 6 C s
254 5.961030 9 O s 68 5.549814 3 C s
126 -5.043151 5 C s 39 -4.232655 2 C s
Vector 135 Occ=0.000000D+00 E= 7.239276D-01
MO Center= 1.5D-01, 3.5D-01, -3.7D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.336397 3 C s 14 -10.971927 1 C s
97 9.929597 4 C s 225 9.398016 8 C s
44 -8.144817 2 C px 15 -7.515457 1 C px
159 -6.915136 6 C s 196 -6.478523 7 Cl s
68 -6.095212 3 C s 155 6.107138 6 C s
Vector 136 Occ=0.000000D+00 E= 7.257817D-01
MO Center= 5.2D-01, 5.2D-01, -9.8D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.526836 3 C s 39 8.913246 2 C s
130 -8.471602 5 C s 69 7.041798 3 C px
222 6.916706 8 C px 221 -5.660523 8 C s
68 5.480092 3 C s 196 3.489709 7 Cl s
41 -3.138863 2 C py 45 2.885653 2 C py
Vector 137 Occ=0.000000D+00 E= 7.348521D-01
MO Center= -2.4D-01, 2.7D-01, -2.0D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.036128 1 C s 126 8.113446 5 C s
97 -7.517091 4 C s 130 -6.484286 5 C s
72 -5.916070 3 C s 16 -5.681175 1 C py
68 5.225345 3 C s 155 -5.153997 6 C s
74 -5.089946 3 C py 223 -3.933835 8 C py
Vector 138 Occ=0.000000D+00 E= 7.442570D-01
MO Center= -5.8D-01, 6.3D-01, 4.8D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.349585 5 C s 97 -10.977022 4 C s
225 9.483765 8 C s 16 -9.036100 1 C py
43 8.117215 2 C s 159 -8.043797 6 C s
155 -7.631190 6 C s 39 -7.418163 2 C s
68 7.152478 3 C s 10 6.639071 1 C s
Vector 139 Occ=0.000000D+00 E= 7.685421D-01
MO Center= -5.7D-01, 1.0D-01, -4.8D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.864453 5 C s 10 6.807438 1 C s
68 6.366054 3 C s 155 -5.754396 6 C s
97 -4.934723 4 C s 39 -4.322594 2 C s
221 -3.896989 8 C s 72 3.320164 3 C s
14 -3.052666 1 C s 160 -2.962947 6 C px
Vector 140 Occ=0.000000D+00 E= 7.799098D-01
MO Center= 1.3D-01, 5.6D-01, 1.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.301937 1 C s 130 -11.387277 5 C s
70 -9.838596 3 C py 39 8.892417 2 C s
157 6.843777 6 C py 127 -5.834855 5 C px
97 -5.752375 4 C s 99 -5.779354 4 C py
161 -5.743199 6 C py 72 -5.657101 3 C s
Vector 141 Occ=0.000000D+00 E= 8.005783D-01
MO Center= -1.2D-01, 3.5D-01, -8.6D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.389456 3 C s 225 7.890991 8 C s
159 -7.824127 6 C s 43 6.853581 2 C s
221 -6.443516 8 C s 39 -6.176878 2 C s
44 -6.019477 2 C px 15 -5.953137 1 C px
130 -5.827172 5 C s 73 -5.716406 3 C px
Vector 142 Occ=0.000000D+00 E= 8.282707D-01
MO Center= 6.2D-01, 1.0D+00, 2.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.079673 3 C s 39 6.947261 2 C s
10 -6.255674 1 C s 97 -5.741123 4 C s
223 4.786400 8 C py 40 -4.376257 2 C px
283 -3.770532 10 O s 11 -3.584575 1 C px
250 3.382108 9 O s 221 -3.229952 8 C s
Vector 143 Occ=0.000000D+00 E= 8.401130D-01
MO Center= 4.5D-01, 6.6D-01, 7.9D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 7.765950 3 C py 68 7.444553 3 C s
39 -6.773414 2 C s 98 5.771679 4 C px
127 4.761376 5 C px 40 -4.533078 2 C px
128 -3.397659 5 C py 157 -3.386649 6 C py
41 2.827300 2 C py 126 2.678730 5 C s
Vector 144 Occ=0.000000D+00 E= 8.563489D-01
MO Center= 6.4D-02, 4.5D-01, 1.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.492706 3 C s 72 10.156108 3 C s
221 -6.378360 8 C s 283 5.240981 10 O s
97 -4.917679 4 C s 130 -4.937074 5 C s
196 -4.747252 7 Cl s 70 -3.947084 3 C py
156 3.954957 6 C px 132 -3.912856 5 C py
Vector 145 Occ=0.000000D+00 E= 8.763177D-01
MO Center= 5.1D-01, 5.3D-01, 1.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 8.719969 3 C py 223 -6.493464 8 C py
40 -5.892622 2 C px 39 -5.788681 2 C s
69 -5.141414 3 C px 68 5.091703 3 C s
127 4.858315 5 C px 130 4.636174 5 C s
283 4.475810 10 O s 155 4.448891 6 C s
Vector 146 Occ=0.000000D+00 E= 8.859405D-01
MO Center= -5.4D-02, 3.6D-01, -1.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.086935 3 C s 97 -8.823086 4 C s
225 -8.615951 8 C s 159 7.997040 6 C s
70 -6.572674 3 C py 99 -5.063304 4 C py
72 4.570995 3 C s 44 4.319376 2 C px
223 4.054272 8 C py 73 3.712676 3 C px
Vector 147 Occ=0.000000D+00 E= 9.045593D-01
MO Center= -5.5D-01, -3.0D-01, 8.0D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 -8.648914 5 C px 97 8.380874 4 C s
155 -7.156392 6 C s 159 4.810792 6 C s
180 -4.552372 7 Cl s 225 -4.566413 8 C s
15 3.273150 1 C px 43 -3.226446 2 C s
73 3.028176 3 C px 40 -3.008516 2 C px
Vector 148 Occ=0.000000D+00 E= 9.165994D-01
MO Center= -9.6D-01, -4.8D-01, 8.0D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 8.162237 7 Cl s 225 -6.860523 8 C s
39 -6.341844 2 C s 159 5.805301 6 C s
155 -5.349645 6 C s 72 4.280698 3 C s
41 3.935709 2 C py 126 3.837426 5 C s
70 3.706553 3 C py 14 3.491221 1 C s
Vector 149 Occ=0.000000D+00 E= 9.500227D-01
MO Center= 2.8D-01, 2.6D-01, 9.7D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.491662 4 C s 70 6.975429 3 C py
221 5.133901 8 C s 39 -4.724136 2 C s
128 4.109662 5 C py 180 4.048975 7 Cl s
127 -3.802243 5 C px 69 -3.029795 3 C px
254 -2.562372 9 O s 223 -2.533082 8 C py
Vector 150 Occ=0.000000D+00 E= 9.581061D-01
MO Center= 3.6D-01, 2.7D-01, -7.9D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.563467 4 C s 70 9.001623 3 C py
72 7.552575 3 C s 221 -6.161856 8 C s
283 5.943613 10 O s 130 -5.362753 5 C s
126 -5.124747 5 C s 10 -4.608108 1 C s
223 -4.494155 8 C py 68 -4.445813 3 C s
Vector 151 Occ=0.000000D+00 E= 9.829572D-01
MO Center= -7.5D-01, 5.6D-01, -1.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.910119 4 C s 39 -8.422282 2 C s
10 6.143110 1 C s 70 5.439014 3 C py
155 -5.400860 6 C s 130 -5.353243 5 C s
127 -4.787795 5 C px 99 4.581652 4 C py
12 -4.363874 1 C py 41 3.496462 2 C py
Vector 152 Occ=0.000000D+00 E= 9.878245D-01
MO Center= 5.5D-01, 6.1D-01, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.626203 2 C s 180 5.881080 7 Cl s
128 5.756927 5 C py 130 5.324589 5 C s
97 -4.564355 4 C s 222 -4.213869 8 C px
250 3.990379 9 O s 99 -3.789616 4 C py
225 3.522812 8 C s 127 3.148687 5 C px
Vector 153 Occ=0.000000D+00 E= 1.005420D+00
MO Center= -1.3D-02, 5.8D-01, 1.9D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.883798 1 C s 39 -8.632456 2 C s
155 -8.272834 6 C s 97 5.291717 4 C s
68 4.995583 3 C s 14 4.872076 1 C s
12 -4.591330 1 C py 127 -4.574074 5 C px
130 -4.457515 5 C s 41 3.973156 2 C py
Vector 154 Occ=0.000000D+00 E= 1.015722D+00
MO Center= 1.1D+00, 9.0D-01, 1.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -3.830479 6 C s 69 3.780621 3 C px
283 -3.480726 10 O s 128 3.458443 5 C py
10 3.309620 1 C s 156 -2.994218 6 C px
159 2.977725 6 C s 180 2.472749 7 Cl s
126 2.454139 5 C s 73 2.294828 3 C px
Vector 155 Occ=0.000000D+00 E= 1.029393D+00
MO Center= -2.2D-01, 6.5D-01, -6.9D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.030943 1 C s 14 4.796684 1 C s
127 -3.887156 5 C px 97 3.768926 4 C s
132 -3.601880 5 C py 196 -3.497183 7 Cl s
155 -3.120161 6 C s 68 2.907131 3 C s
98 -2.904664 4 C px 12 -2.847944 1 C py
Vector 156 Occ=0.000000D+00 E= 1.046917D+00
MO Center= -3.7D-02, 5.9D-01, 1.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.483176 6 C s 221 6.789212 8 C s
69 -6.716770 3 C px 130 5.146457 5 C s
97 -4.753287 4 C s 156 4.271724 6 C px
10 -3.614189 1 C s 102 3.512224 4 C px
128 -3.442291 5 C py 98 2.771414 4 C px
Vector 157 Occ=0.000000D+00 E= 1.052655D+00
MO Center= -5.0D-02, 3.4D-01, -9.4D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 9.263843 8 C s 69 -8.035915 3 C px
155 5.437339 6 C s 97 -4.399295 4 C s
98 3.446277 4 C px 128 -3.225392 5 C py
225 3.239544 8 C s 222 -2.903171 8 C px
156 2.868501 6 C px 159 -2.848391 6 C s
Vector 158 Occ=0.000000D+00 E= 1.073084D+00
MO Center= 1.1D+00, 8.0D-01, 1.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 8.039845 10 O s 250 4.603429 9 O s
283 -4.364187 10 O s 73 4.322328 3 C px
221 -4.017500 8 C s 155 3.572416 6 C s
14 3.115465 1 C s 130 -3.085522 5 C s
126 -3.044496 5 C s 68 3.009024 3 C s
Vector 159 Occ=0.000000D+00 E= 1.076264D+00
MO Center= 1.5D+00, 7.7D-01, 4.1D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.776480 2 C s 72 12.373646 3 C s
10 -10.569450 1 C s 14 -8.332799 1 C s
155 8.348211 6 C s 68 -7.243268 3 C s
44 -5.876747 2 C px 41 -5.151650 2 C py
130 -4.338751 5 C s 126 -4.263870 5 C s
Vector 160 Occ=0.000000D+00 E= 1.083278D+00
MO Center= -1.1D-02, 1.3D+00, -3.0D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.160507 3 C s 225 -9.504929 8 C s
39 -8.154265 2 C s 159 7.353161 6 C s
70 6.294808 3 C py 130 -6.056216 5 C s
97 5.569289 4 C s 10 5.534516 1 C s
73 5.302867 3 C px 155 4.278100 6 C s
Vector 161 Occ=0.000000D+00 E= 1.097390D+00
MO Center= 1.2D+00, 8.3D-01, 1.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.556455 3 C s 130 -8.505596 5 C s
68 7.784313 3 C s 97 6.914264 4 C s
39 -6.065159 2 C s 70 5.084270 3 C py
102 -4.871291 4 C px 126 -4.505731 5 C s
127 -4.354940 5 C px 40 -4.308436 2 C px
Vector 162 Occ=0.000000D+00 E= 1.114170D+00
MO Center= 1.1D+00, 2.5D-01, -2.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 18.547840 6 C s 39 16.856530 2 C s
10 -14.460393 1 C s 72 14.488570 3 C s
68 -12.123225 3 C s 130 -12.160886 5 C s
225 -10.567386 8 C s 69 8.537386 3 C px
159 8.454999 6 C s 126 -7.866326 5 C s
Vector 163 Occ=0.000000D+00 E= 1.132093D+00
MO Center= 1.2D+00, 7.8D-01, -3.9D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -8.743423 8 C s 72 8.064853 3 C s
279 -7.315807 10 O s 130 -7.203378 5 C s
159 6.020564 6 C s 126 -5.755450 5 C s
10 -5.344480 1 C s 39 4.662582 2 C s
221 4.038461 8 C s 155 3.440307 6 C s
Vector 164 Occ=0.000000D+00 E= 1.140148D+00
MO Center= 1.1D+00, 5.2D-01, -2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 17.294367 4 C s 126 -12.206399 5 C s
10 -11.008153 1 C s 68 -10.528970 3 C s
72 -8.867689 3 C s 155 7.742473 6 C s
99 5.267736 4 C py 98 -5.212125 4 C px
14 4.747911 1 C s 254 4.728313 9 O s
Vector 165 Occ=0.000000D+00 E= 1.155117D+00
MO Center= 7.4D-01, 6.4D-01, 9.8D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -28.411298 4 C s 10 26.376964 1 C s
126 18.236379 5 C s 39 -17.785974 2 C s
68 17.728965 3 C s 155 -17.599718 6 C s
14 -12.186685 1 C s 69 -9.682659 3 C px
99 -9.461268 4 C py 12 -9.173208 1 C py
Vector 166 Occ=0.000000D+00 E= 1.162815D+00
MO Center= 4.2D-01, 4.8D-01, 1.6D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 33.327957 2 C s 97 30.900220 4 C s
155 30.459102 6 C s 68 -29.030514 3 C s
126 -27.775603 5 C s 10 -26.054024 1 C s
69 20.834862 3 C px 41 -14.313653 2 C py
99 13.947878 4 C py 156 13.309063 6 C px
Vector 167 Occ=0.000000D+00 E= 1.166710D+00
MO Center= 9.9D-01, 1.9D-02, -1.8D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.510742 3 C s 68 -8.675032 3 C s
130 -6.701475 5 C s 126 -6.365883 5 C s
155 5.696249 6 C s 221 5.192724 8 C s
157 -4.093908 6 C py 102 -3.658432 4 C px
14 -3.343123 1 C s 128 -3.174295 5 C py
Vector 168 Occ=0.000000D+00 E= 1.172563D+00
MO Center= 2.8D-01, 6.5D-01, 2.4D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 21.835485 5 C s 39 -17.807592 2 C s
68 14.587765 3 C s 97 -12.795774 4 C s
155 -10.553862 6 C s 10 9.988237 1 C s
98 9.439647 4 C px 127 6.816956 5 C px
156 -6.645704 6 C px 72 6.445080 3 C s
Vector 169 Occ=0.000000D+00 E= 1.192621D+00
MO Center= 3.8D-01, 1.2D-01, -1.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.854796 3 C s 130 -14.493666 5 C s
39 -9.947863 2 C s 221 -9.222359 8 C s
126 8.563313 5 C s 68 8.335123 3 C s
225 -5.400092 8 C s 132 -5.328502 5 C py
250 5.081494 9 O s 41 4.662155 2 C py
Vector 170 Occ=0.000000D+00 E= 1.204026D+00
MO Center= 7.0D-01, 8.0D-01, -1.6D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.161766 3 C s 10 15.144191 1 C s
155 -14.781913 6 C s 221 -11.223868 8 C s
222 7.830154 8 C px 159 6.492156 6 C s
43 -6.411101 2 C s 73 6.352816 3 C px
156 -6.366588 6 C px 69 6.033224 3 C px
Vector 171 Occ=0.000000D+00 E= 1.229035D+00
MO Center= 5.2D-01, 8.7D-01, -9.2D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.014870 3 C s 14 -11.688748 1 C s
225 -10.825794 8 C s 131 -7.367747 5 C px
130 -6.744781 5 C s 10 6.508936 1 C s
159 5.933581 6 C s 221 -4.983946 8 C s
68 -4.307167 3 C s 250 -4.128345 9 O s
Vector 172 Occ=0.000000D+00 E= 1.238538D+00
MO Center= 1.5D+00, 2.2D-01, -1.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.131654 3 C s 126 10.862248 5 C s
155 -9.102840 6 C s 10 7.814943 1 C s
14 -7.844679 1 C s 69 -6.925378 3 C px
130 -6.299140 5 C s 44 -5.683040 2 C px
97 -5.637842 4 C s 98 5.377842 4 C px
Vector 173 Occ=0.000000D+00 E= 1.248884D+00
MO Center= 3.2D-01, 5.8D-01, -1.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.196200 3 C s 130 -10.194214 5 C s
126 9.660050 5 C s 221 -8.270493 8 C s
11 5.897288 1 C px 157 4.862991 6 C py
40 4.539437 2 C px 15 -4.243377 1 C px
43 4.098726 2 C s 98 4.054951 4 C px
Vector 174 Occ=0.000000D+00 E= 1.272938D+00
MO Center= -4.1D-01, 9.5D-01, 1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.532037 3 C s 159 10.736817 6 C s
11 -10.106391 1 C px 40 -9.412560 2 C px
225 -9.154744 8 C s 39 8.499817 2 C s
43 -8.522890 2 C s 15 7.708188 1 C px
130 7.034452 5 C s 155 -6.414653 6 C s
Vector 175 Occ=0.000000D+00 E= 1.286581D+00
MO Center= -4.6D-01, 7.6D-01, 1.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 9.335102 8 C s 39 -8.485461 2 C s
10 7.522506 1 C s 225 6.893740 8 C s
159 -6.515781 6 C s 69 -6.441635 3 C px
126 -6.472960 5 C s 14 -4.815986 1 C s
73 -4.282045 3 C px 130 4.278875 5 C s
Vector 176 Occ=0.000000D+00 E= 1.292552D+00
MO Center= -6.7D-01, 5.3D-01, -2.8D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.453503 3 C s 130 -11.485914 5 C s
126 11.055852 5 C s 225 -8.213558 8 C s
68 -4.883768 3 C s 159 4.578024 6 C s
97 -4.432177 4 C s 155 -3.709897 6 C s
102 -3.266628 4 C px 122 -3.155057 5 C s
Vector 177 Occ=0.000000D+00 E= 1.304820D+00
MO Center= 3.8D-01, 6.1D-01, -1.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.125586 3 C s 155 -9.774409 6 C s
221 -9.093174 8 C s 68 -8.404614 3 C s
159 7.336719 6 C s 225 -6.995620 8 C s
39 6.625960 2 C s 130 -6.511141 5 C s
14 -6.394886 1 C s 250 5.992781 9 O s
Vector 178 Occ=0.000000D+00 E= 1.317028D+00
MO Center= -7.7D-01, 1.1D+00, 3.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 14.476801 1 C s 14 -10.262334 1 C s
72 7.423207 3 C s 157 -6.888874 6 C py
97 -4.879254 4 C s 221 -4.698773 8 C s
126 -4.626968 5 C s 12 -4.422792 1 C py
130 3.982036 5 C s 127 3.861105 5 C px
Vector 179 Occ=0.000000D+00 E= 1.333678D+00
MO Center= -3.5D-01, 7.3D-01, 1.8D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 14.630627 3 C s 72 -9.079827 3 C s
10 -8.541201 1 C s 14 6.759014 1 C s
157 5.124288 6 C py 225 5.145793 8 C s
126 4.958543 5 C s 99 -4.488720 4 C py
159 -4.355704 6 C s 97 -4.125629 4 C s
Vector 180 Occ=0.000000D+00 E= 1.341488D+00
MO Center= -7.1D-01, 1.2D-01, -1.5D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.437999 4 C s 126 -10.697185 5 C s
132 -5.223737 5 C py 196 -5.108192 7 Cl s
68 4.481676 3 C s 98 -4.368071 4 C px
127 -4.278363 5 C px 72 4.075519 3 C s
128 -3.761717 5 C py 39 -3.655582 2 C s
Vector 181 Occ=0.000000D+00 E= 1.348019D+00
MO Center= -3.5D-01, 3.6D-01, 1.0D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.357557 4 C s 132 -6.285558 5 C py
196 -5.851753 7 Cl s 68 -3.721148 3 C s
72 3.354134 3 C s 73 3.250327 3 C px
99 3.104998 4 C py 225 -2.912368 8 C s
16 -2.836153 1 C py 131 -2.615799 5 C px
Vector 182 Occ=0.000000D+00 E= 1.351483D+00
MO Center= -4.0D-01, 3.8D-01, 9.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 19.109323 5 C s 225 -8.234618 8 C s
72 7.850135 3 C s 97 -7.565531 4 C s
68 -6.736287 3 C s 39 5.315831 2 C s
98 5.122209 4 C px 127 4.782548 5 C px
132 -4.386983 5 C py 130 -4.324992 5 C s
Vector 183 Occ=0.000000D+00 E= 1.367186D+00
MO Center= -2.1D-01, 5.6D-01, 8.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.655458 4 C s 68 -8.198696 3 C s
225 -6.941197 8 C s 159 5.546018 6 C s
127 -4.823028 5 C px 155 -4.767112 6 C s
10 4.419350 1 C s 43 -3.945401 2 C s
73 3.742483 3 C px 126 -3.661729 5 C s
Vector 184 Occ=0.000000D+00 E= 1.387887D+00
MO Center= -1.7D-01, 5.4D-01, -1.5D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -11.366634 3 C s 39 11.211177 2 C s
155 10.247259 6 C s 14 8.834386 1 C s
126 -6.910398 5 C s 221 6.029999 8 C s
69 4.968722 3 C px 103 4.602037 4 C py
97 4.335894 4 C s 72 -3.998729 3 C s
Vector 185 Occ=0.000000D+00 E= 1.395070D+00
MO Center= -4.2D-01, 9.8D-01, -9.1D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 16.452033 4 C s 39 -11.339122 2 C s
155 -9.098002 6 C s 68 -8.499887 3 C s
10 7.373061 1 C s 127 -6.009253 5 C px
221 6.005937 8 C s 69 5.241532 3 C px
11 4.851799 1 C px 15 4.777222 1 C px
Vector 186 Occ=0.000000D+00 E= 1.415752D+00
MO Center= 5.8D-01, 7.3D-01, 1.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 9.694506 2 C px 11 9.238583 1 C px
39 -8.818438 2 C s 70 -8.240568 3 C py
157 8.256056 6 C py 127 -7.952486 5 C px
10 6.827382 1 C s 98 -6.338988 4 C px
221 -5.958978 8 C s 68 5.660788 3 C s
Vector 187 Occ=0.000000D+00 E= 1.424725D+00
MO Center= -3.9D-01, 1.2D+00, 1.5D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 24.023836 6 C s 126 -18.690147 5 C s
10 -16.680788 1 C s 130 12.540872 5 C s
68 -11.924998 3 C s 72 -10.914484 3 C s
97 10.810513 4 C s 156 6.137865 6 C px
225 6.077835 8 C s 12 6.044811 1 C py
Vector 188 Occ=0.000000D+00 E= 1.446098D+00
MO Center= -2.5D-01, 6.6D-01, 1.6D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -20.292479 3 C s 39 19.078773 2 C s
97 17.441327 4 C s 10 -13.020898 1 C s
72 12.875065 3 C s 126 -12.412815 5 C s
130 -8.162363 5 C s 221 7.334342 8 C s
159 6.200365 6 C s 225 -5.876877 8 C s
Vector 189 Occ=0.000000D+00 E= 1.458286D+00
MO Center= 6.4D-01, 4.2D-01, 2.9D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 20.312112 3 C py 39 -16.182171 2 C s
97 12.857392 4 C s 99 10.314941 4 C py
126 -8.511233 5 C s 41 8.132673 2 C py
40 -8.071034 2 C px 98 8.038673 4 C px
157 -7.712170 6 C py 155 6.921883 6 C s
Vector 190 Occ=0.000000D+00 E= 1.474905D+00
MO Center= 8.9D-01, 4.8D-01, -2.0D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.129280 3 C s 225 -10.008109 8 C s
155 -8.261214 6 C s 159 6.859671 6 C s
130 -6.128283 5 C s 68 -5.785389 3 C s
221 -5.464510 8 C s 43 -4.813472 2 C s
250 -4.381330 9 O s 235 4.235813 8 C dxx
Vector 191 Occ=0.000000D+00 E= 1.504765D+00
MO Center= 3.7D-02, 4.2D-01, 2.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -21.242890 4 C s 68 20.488430 3 C s
126 18.597738 5 C s 39 -17.316681 2 C s
155 -16.553294 6 C s 10 16.417453 1 C s
14 4.835035 1 C s 156 -4.139240 6 C px
128 4.071605 5 C py 196 -3.713771 7 Cl s
Vector 192 Occ=0.000000D+00 E= 1.519032D+00
MO Center= -4.3D-01, 5.8D-01, -1.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -11.081249 6 C s 10 10.974698 1 C s
39 -10.581425 2 C s 126 8.343038 5 C s
97 -8.281100 4 C s 68 7.577818 3 C s
72 7.181453 3 C s 14 -4.449385 1 C s
98 4.368829 4 C px 127 3.619732 5 C px
Vector 193 Occ=0.000000D+00 E= 1.528222D+00
MO Center= -9.1D-01, 9.8D-01, 1.3D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.218029 1 C s 97 -13.765393 4 C s
130 -11.739761 5 C s 72 -11.247756 3 C s
10 -9.689681 1 C s 16 -9.279008 1 C py
103 7.642052 4 C py 74 -7.420409 3 C py
132 -7.037073 5 C py 68 6.590464 3 C s
Vector 194 Occ=0.000000D+00 E= 1.580240D+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
----- ------------ --------------- ----- ------------ ---------------
68 12.260439 3 C s 39 -10.336709 2 C s
14 -8.128319 1 C s 10 7.350568 1 C s
126 5.993582 5 C s 130 5.917478 5 C s
221 -5.616376 8 C s 97 -5.248906 4 C s
99 -4.670843 4 C py 155 -3.837289 6 C s
Vector 195 Occ=0.000000D+00 E= 1.593672D+00
MO Center= 1.1D+00, 1.1D+00, 1.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 8.099460 8 C s 72 -5.804118 3 C s
68 -5.240417 3 C s 130 5.165543 5 C s
283 -4.890179 10 O s 225 4.046806 8 C s
69 3.843838 3 C px 235 -3.718097 8 C dxx
217 -3.597689 8 C s 39 3.455309 2 C s
Vector 196 Occ=0.000000D+00 E= 1.651231D+00
MO Center= 3.2D-01, 5.9D-01, -2.8D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.259520 3 C s 130 -10.362325 5 C s
225 -5.690624 8 C s 70 5.215733 3 C py
160 5.042121 6 C px 45 4.532534 2 C py
102 -3.517288 4 C px 159 3.340889 6 C s
97 3.175659 4 C s 99 2.930338 4 C py
Vector 197 Occ=0.000000D+00 E= 1.659995D+00
MO Center= 6.0D-01, 9.8D-01, -6.6D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.931354 2 C s 10 -6.510003 1 C s
68 -5.985256 3 C s 72 -3.856813 3 C s
69 3.813495 3 C px 155 3.337464 6 C s
41 -3.283813 2 C py 97 3.179692 4 C s
126 -3.060258 5 C s 86 2.436419 3 C dyz
Vector 198 Occ=0.000000D+00 E= 1.671845D+00
MO Center= 5.2D-01, 4.5D-01, -6.7D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.115048 3 C s 130 -10.203061 5 C s
70 -4.411327 3 C py 221 -4.415790 8 C s
40 4.299034 2 C px 45 3.981772 2 C py
98 -3.890525 4 C px 157 3.434590 6 C py
180 3.362153 7 Cl s 15 -3.125214 1 C px
Vector 199 Occ=0.000000D+00 E= 1.696628D+00
MO Center= -3.1D-01, 1.9D-01, -3.9D-05, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.688645 3 C s 14 -9.172478 1 C s
155 -6.863998 6 C s 68 6.440342 3 C s
103 -4.975458 4 C py 225 -4.487701 8 C s
99 -4.444837 4 C py 126 4.230751 5 C s
131 -3.918968 5 C px 161 3.920975 6 C py
Vector 200 Occ=0.000000D+00 E= 1.755311D+00
MO Center= 1.2D+00, 9.5D-01, 1.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.922479 2 C s 68 -6.492182 3 C s
10 -4.532888 1 C s 155 4.489082 6 C s
72 3.573745 3 C s 97 3.540351 4 C s
196 -3.524565 7 Cl s 126 -3.280276 5 C s
41 -2.916756 2 C py 83 2.913707 3 C dxy
Vector 201 Occ=0.000000D+00 E= 1.792945D+00
MO Center= -1.5D+00, -1.7D+00, 3.0D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -14.712671 7 Cl s 180 14.555523 7 Cl s
97 8.876739 4 C s 155 7.713876 6 C s
132 -7.349186 5 C py 126 -7.154497 5 C s
43 5.907612 2 C s 209 -4.919354 7 Cl dyy
206 -4.593792 7 Cl dxx 211 -4.554513 7 Cl dzz
Vector 202 Occ=0.000000D+00 E= 1.827261D+00
MO Center= -3.6D-01, -9.6D-02, 7.3D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.839500 3 C s 14 -3.768158 1 C s
68 -3.641469 3 C s 170 -3.375719 6 C dxy
97 2.941649 4 C s 141 2.720909 5 C dxy
112 2.686288 4 C dxy 127 -2.468092 5 C px
69 2.119050 3 C px 40 2.039798 2 C px
Vector 203 Occ=0.000000D+00 E= 1.868321D+00
MO Center= 2.3D+00, 1.7D-01, -1.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 2.933492 8 C dxx 180 2.595415 7 Cl s
250 -2.559440 9 O s 14 2.189354 1 C s
217 2.178498 8 C s 238 2.103986 8 C dyy
82 -2.066740 3 C dxx 155 2.075570 6 C s
127 2.026887 5 C px 97 -1.768562 4 C s
Vector 204 Occ=0.000000D+00 E= 1.912335D+00
MO Center= 7.0D-02, 5.1D-01, 4.8D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.498278 3 C py 10 5.122306 1 C s
155 -4.669910 6 C s 39 -3.852665 2 C s
97 3.734590 4 C s 12 -3.576650 1 C py
157 -3.476823 6 C py 83 3.361613 3 C dxy
99 2.671566 4 C py 170 2.582824 6 C dxy
Vector 205 Occ=0.000000D+00 E= 1.959565D+00
MO Center= -4.1D-01, 8.2D-01, 4.1D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.204641 2 C s 27 -3.819124 1 C dyy
320 -3.640549 13 H s 10 -3.301649 1 C s
114 3.281492 4 C dyy 225 3.295193 8 C s
169 3.264423 6 C dxx 159 -3.143251 6 C s
11 -3.125076 1 C px 330 -3.065995 14 H s
Vector 206 Occ=0.000000D+00 E= 1.976007D+00
MO Center= -4.9D-01, 4.1D-01, -9.9D-03, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 5.591033 7 Cl s 25 5.004610 1 C dxy
10 4.759064 1 C s 54 4.677335 2 C dxy
14 4.405046 1 C s 180 -4.376524 7 Cl s
72 -4.164784 3 C s 39 -3.438382 2 C s
170 3.177523 6 C dxy 131 2.546460 5 C px
Vector 207 Occ=0.000000D+00 E= 1.987747D+00
MO Center= -7.5D-01, 1.2D-01, -1.1D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.249935 1 C s 196 -5.964701 7 Cl s
97 -5.336562 4 C s 155 -5.355120 6 C s
320 5.165795 13 H s 126 5.025069 5 C s
180 4.967037 7 Cl s 169 -4.742480 6 C dxx
72 4.433500 3 C s 112 4.239954 4 C dxy
Vector 208 Occ=0.000000D+00 E= 2.021396D+00
MO Center= 3.7D-01, -2.4D-02, -4.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 4.429899 5 C dxy 112 4.130696 4 C dxy
72 3.326538 3 C s 111 -3.191205 4 C dxx
320 3.192509 13 H s 85 3.077173 3 C dyy
169 -2.854509 6 C dxx 330 2.812124 14 H s
68 2.665860 3 C s 25 -2.558874 1 C dxy
Vector 209 Occ=0.000000D+00 E= 2.032867D+00
MO Center= 1.7D+00, 7.7D-01, 5.2D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.070738 3 C s 97 -4.198403 4 C s
196 -3.651474 7 Cl s 126 3.361411 5 C s
180 3.342072 7 Cl s 155 -2.771380 6 C s
128 2.602366 5 C py 225 2.465640 8 C s
159 -2.378359 6 C s 43 2.235773 2 C s
Vector 210 Occ=0.000000D+00 E= 2.102191D+00
MO Center= -3.1D-01, 2.6D-01, 7.6D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.421630 5 C s 155 -7.618711 6 C s
10 7.456612 1 C s 97 -6.261099 4 C s
39 -5.871802 2 C s 141 -5.813387 5 C dxy
72 5.444737 3 C s 35 -5.149100 2 C s
156 -5.155194 6 C px 330 -4.883337 14 H s
Vector 211 Occ=0.000000D+00 E= 2.149845D+00
MO Center= 1.4D+00, 6.4D-01, 1.1D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.341027 3 C s 54 5.035014 2 C dxy
82 -4.500367 3 C dxx 310 -4.466186 12 H s
112 -4.111363 4 C dxy 39 -4.089741 2 C s
221 -3.558157 8 C s 320 -3.366441 13 H s
25 3.290142 1 C dxy 56 3.206653 2 C dyy
Vector 212 Occ=0.000000D+00 E= 2.204873D+00
MO Center= 6.7D-01, 4.7D-01, -6.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.732326 3 C s 112 6.239017 4 C dxy
85 -5.574697 3 C dyy 6 -4.916658 1 C s
53 4.316934 2 C dxx 151 4.226993 6 C s
225 -4.054405 8 C s 39 3.958268 2 C s
320 3.929144 13 H s 172 3.899084 6 C dyy
Vector 213 Occ=0.000000D+00 E= 2.255130D+00
MO Center= -1.2D-01, 7.6D-01, 3.6D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 11.247393 1 C dxy 300 10.973389 11 H s
10 9.278097 1 C s 54 8.305608 2 C dxy
310 -8.112166 12 H s 27 -7.609930 1 C dyy
169 7.316797 6 C dxx 330 -7.172338 14 H s
39 -6.976077 2 C s 6 -6.304675 1 C s
Vector 214 Occ=0.000000D+00 E= 2.261292D+00
MO Center= -2.0D+00, -2.3D+00, 2.2D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -2.121463 7 Cl pz 189 1.935712 7 Cl pz
195 1.244033 7 Cl pz 72 0.869278 3 C s
183 -0.755004 7 Cl pz 130 -0.559546 5 C s
199 -0.550963 7 Cl pz 225 -0.530339 8 C s
279 -0.459807 10 O s 221 -0.451558 8 C s
Vector 215 Occ=0.000000D+00 E= 2.289299D+00
MO Center= 2.3D+00, 1.6D+00, 3.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 7.315534 15 H s 279 -4.624683 10 O s
68 -4.253713 3 C s 69 -3.794972 3 C px
222 -3.773102 8 C px 281 -3.630022 10 O py
280 3.254694 10 O px 14 -2.773247 1 C s
73 -2.244568 3 C px 64 2.215904 3 C s
Vector 216 Occ=0.000000D+00 E= 2.347028D+00
MO Center= -1.7D+00, -2.0D+00, 6.8D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 3.202781 10 O s 202 1.619195 7 Cl dxz
72 1.535515 3 C s 25 -1.267557 1 C dxy
280 -1.242261 10 O px 310 1.240897 12 H s
54 -1.127730 2 C dxy 300 -1.125043 11 H s
82 1.100326 3 C dxx 208 -1.068042 7 Cl dxz
Vector 217 Occ=0.000000D+00 E= 2.362531D+00
MO Center= 8.6D-01, 1.8D-01, 6.4D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 10.113476 10 O s 25 -4.251410 1 C dxy
300 -3.990516 11 H s 310 3.953021 12 H s
280 -3.767168 10 O px 54 -3.574942 2 C dxy
217 -3.446693 8 C s 56 -3.215251 2 C dyy
223 -3.200310 8 C py 82 3.161555 3 C dxx
Vector 218 Occ=0.000000D+00 E= 2.393551D+00
MO Center= -2.3D-01, -9.2D-01, 4.6D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 6.875222 10 O s 39 4.231317 2 C s
10 -3.970207 1 C s 310 3.975735 12 H s
56 -3.922232 2 C dyy 236 -3.215709 8 C dxy
14 2.859972 1 C s 35 -2.855723 2 C s
82 2.722623 3 C dxx 54 -2.649856 2 C dxy
Vector 219 Occ=0.000000D+00 E= 2.414795D+00
MO Center= -1.6D+00, -1.9D+00, 6.6D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -5.452554 5 C s 72 5.035410 3 C s
126 -4.625541 5 C s 39 3.126584 2 C s
98 -2.537598 4 C px 236 -2.122967 8 C dxy
102 -1.911935 4 C px 70 -1.901263 3 C py
169 -1.874276 6 C dxx 56 -1.835693 2 C dyy
Vector 220 Occ=0.000000D+00 E= 2.454091D+00
MO Center= 3.0D-01, -1.0D-01, 1.1D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
236 5.804162 8 C dxy 83 5.624805 3 C dxy
10 5.384783 1 C s 300 5.112118 11 H s
25 5.027988 1 C dxy 310 -4.716298 12 H s
56 4.680617 2 C dyy 39 -4.638385 2 C s
35 3.769895 2 C s 27 -3.681224 1 C dyy
Vector 221 Occ=0.000000D+00 E= 2.479792D+00
MO Center= -2.0D+00, -2.3D+00, 1.2D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 1.720452 7 Cl dyz 210 -1.516231 7 Cl dyz
202 0.829792 7 Cl dxz 208 -0.731875 7 Cl dxz
144 -0.610986 5 C dyz 225 0.570319 8 C s
72 -0.563259 3 C s 129 0.477978 5 C pz
159 -0.475835 6 C s 236 0.438310 8 C dxy
Vector 222 Occ=0.000000D+00 E= 2.569816D+00
MO Center= 2.6D+00, -1.5D-01, -3.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 11.679501 9 O s 217 -4.715399 8 C s
223 4.382523 8 C py 252 4.160405 9 O py
39 3.932131 2 C s 225 3.811197 8 C s
251 -3.396182 9 O px 283 -3.132895 10 O s
238 -3.024470 8 C dyy 222 -2.754372 8 C px
Vector 223 Occ=0.000000D+00 E= 2.576520D+00
MO Center= 2.2D+00, 8.8D-01, 1.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.244305 3 C s 14 -4.686391 1 C s
130 -4.209880 5 C s 44 -3.535731 2 C px
221 -3.206058 8 C s 102 -2.340931 4 C px
340 -2.335248 15 H s 196 -2.105903 7 Cl s
238 1.981246 8 C dyy 131 -1.960118 5 C px
Vector 224 Occ=0.000000D+00 E= 2.609711D+00
MO Center= -8.4D-01, 1.1D-01, -1.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.096088 4 C s 126 -3.046867 5 C s
68 -2.084695 3 C s 72 -2.021558 3 C s
250 1.683564 9 O s 10 -1.573445 1 C s
39 1.565409 2 C s 180 1.427311 7 Cl s
196 1.227523 7 Cl s 169 -1.045526 6 C dxx
Vector 225 Occ=0.000000D+00 E= 2.622227D+00
MO Center= -1.5D+00, -1.7D+00, 9.9D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.265053 5 C s 155 -7.277767 6 C s
10 5.682097 1 C s 180 -4.223334 7 Cl s
39 -4.140312 2 C s 97 -3.948532 4 C s
68 3.918021 3 C s 169 3.685429 6 C dxx
330 -3.400393 14 H s 320 -2.740228 13 H s
Vector 226 Occ=0.000000D+00 E= 2.641635D+00
MO Center= -1.5D+00, -1.8D+00, 5.1D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.812501 4 C s 155 -5.901258 6 C s
127 -5.512694 5 C px 39 -3.454450 2 C s
70 3.273583 3 C py 10 3.205368 1 C s
98 -2.502468 4 C px 126 -2.392083 5 C s
112 2.351051 4 C dxy 223 -2.059267 8 C py
Vector 227 Occ=0.000000D+00 E= 2.718255D+00
MO Center= 1.9D+00, 1.4D+00, 2.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.657620 4 C s 279 -2.377367 10 O s
225 2.213043 8 C s 14 -2.188366 1 C s
159 -2.085415 6 C s 44 -2.028875 2 C px
68 -1.852013 3 C s 126 -1.826297 5 C s
235 1.702874 8 C dxx 222 -1.571962 8 C px
Vector 228 Occ=0.000000D+00 E= 2.770041D+00
MO Center= -1.3D+00, 5.3D-01, 1.5D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.235408 1 C pz 125 -1.177878 5 C pz
5 -0.914894 1 C pz 121 0.854812 5 C pz
221 0.789842 8 C s 72 -0.774527 3 C s
173 -0.739978 6 C dyz 133 -0.586200 5 C pz
129 0.501370 5 C pz 39 -0.485314 2 C s
Vector 229 Occ=0.000000D+00 E= 2.788322D+00
MO Center= -1.2D+00, 4.7D-01, 1.4D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.125724 1 C s 154 -1.356464 6 C pz
72 -1.227935 3 C s 150 0.986526 6 C pz
69 0.861064 3 C px 44 0.852232 2 C px
279 0.840570 10 O s 300 0.831929 11 H s
39 0.811156 2 C s 40 -0.788501 2 C px
Vector 230 Occ=0.000000D+00 E= 2.809372D+00
MO Center= -7.1D-01, 5.5D-01, 6.9D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.665658 11 H s 14 3.277717 1 C s
69 2.945327 3 C px 27 -2.483688 1 C dyy
25 2.456736 1 C dxy 130 -2.273610 5 C s
159 2.141608 6 C s 6 -2.091126 1 C s
141 -1.977916 5 C dxy 225 -1.975665 8 C s
Vector 231 Occ=0.000000D+00 E= 2.840697D+00
MO Center= -9.3D-02, 6.5D-01, 1.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 2.386330 11 H s 320 -2.083998 13 H s
159 2.066749 6 C s 69 1.998894 3 C px
97 1.945073 4 C s 112 -1.954740 4 C dxy
221 -1.867139 8 C s 83 -1.670136 3 C dxy
16 1.618882 1 C py 114 1.621183 4 C dyy
Vector 232 Occ=0.000000D+00 E= 2.865323D+00
MO Center= 2.7D-01, 5.8D-01, -2.5D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.162371 3 C s 14 -2.646118 1 C s
97 1.569936 4 C s 221 -1.528715 8 C s
283 1.309415 10 O s 127 -1.211833 5 C px
300 1.047691 11 H s 126 -1.016755 5 C s
320 -1.018717 13 H s 96 0.988471 4 C pz
Vector 233 Occ=0.000000D+00 E= 2.889820D+00
MO Center= -1.4D-01, 1.6D-01, -2.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 2.361577 5 C dxy 310 2.297155 12 H s
180 -2.207510 7 Cl s 191 -1.893058 7 Cl py
169 -1.836598 6 C dxx 143 1.781965 5 C dyy
41 -1.626729 2 C py 330 1.626461 14 H s
128 -1.314499 5 C py 127 -1.227841 5 C px
Vector 234 Occ=0.000000D+00 E= 2.902162D+00
MO Center= 1.9D-01, 1.8D-01, -1.6D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.705642 5 C s 14 -2.971944 1 C s
141 -2.278153 5 C dxy 132 1.865621 5 C py
180 1.847127 7 Cl s 310 -1.769559 12 H s
191 1.688245 7 Cl py 169 1.619518 6 C dxx
161 1.603417 6 C py 16 1.505953 1 C py
Vector 235 Occ=0.000000D+00 E= 2.991779D+00
MO Center= -9.7D-01, 6.7D-01, 2.0D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 5.383503 14 H s 155 5.045296 6 C s
156 4.649002 6 C px 68 3.905159 3 C s
39 -3.640586 2 C s 69 -3.590257 3 C px
41 3.542734 2 C py 169 -2.947240 6 C dxx
310 -2.862816 12 H s 97 -2.835982 4 C s
Vector 236 Occ=0.000000D+00 E= 3.004915D+00
MO Center= -3.5D-01, -1.2D-01, -2.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.641788 4 C s 320 4.344366 13 H s
99 4.224727 4 C py 10 3.704415 1 C s
39 -3.618676 2 C s 126 -3.509520 5 C s
98 -3.138058 4 C px 310 -2.949295 12 H s
93 -2.916980 4 C s 128 -2.856453 5 C py
Vector 237 Occ=0.000000D+00 E= 3.028934D+00
MO Center= -3.6D-01, 4.2D-01, -9.8D-04, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 3.869251 8 C s 130 3.657102 5 C s
72 -3.484665 3 C s 159 -3.354342 6 C s
10 -3.327151 1 C s 73 -2.765718 3 C px
97 -2.656914 4 C s 102 2.397617 4 C px
320 -2.378075 13 H s 14 -2.313907 1 C s
Vector 238 Occ=0.000000D+00 E= 3.048228D+00
MO Center= -4.1D-01, 4.9D-01, 8.9D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -1.615258 10 O s 225 1.598864 8 C s
10 1.578380 1 C s 130 1.576298 5 C s
72 -1.329274 3 C s 221 1.205063 8 C s
320 1.185260 13 H s 155 -1.125002 6 C s
97 1.042251 4 C s 236 0.977424 8 C dxy
Vector 239 Occ=0.000000D+00 E= 3.087705D+00
MO Center= -3.4D-01, 6.2D-01, 5.0D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.745857 6 C s 126 -1.363253 5 C s
68 1.171972 3 C s 10 -1.131218 1 C s
156 1.136061 6 C px 330 1.126193 14 H s
128 -0.953711 5 C py 320 0.944295 13 H s
11 -0.839811 1 C px 14 -0.843678 1 C s
Vector 240 Occ=0.000000D+00 E= 3.123718D+00
MO Center= -6.5D-01, 5.5D-01, 6.4D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 -0.930460 3 C pz 125 -0.914490 5 C pz
38 0.852465 2 C pz 154 0.837153 6 C pz
28 0.800677 1 C dyz 9 -0.764719 1 C pz
96 0.702527 4 C pz 84 0.673988 3 C dxz
57 -0.645023 2 C dyz 126 0.640298 5 C s
Vector 241 Occ=0.000000D+00 E= 3.146248D+00
MO Center= 8.5D-01, 6.9D-01, 7.3D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 5.948068 10 O s 126 4.387842 5 C s
39 -4.265700 2 C s 225 3.398613 8 C s
97 -3.185792 4 C s 283 -3.111880 10 O s
68 2.549077 3 C s 10 2.363061 1 C s
159 -2.348707 6 C s 320 -2.331765 13 H s
Vector 242 Occ=0.000000D+00 E= 3.169619D+00
MO Center= 1.8D+00, 5.6D-02, -3.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 8.222449 9 O s 97 -5.782427 4 C s
225 2.930458 8 C s 68 2.898175 3 C s
126 2.844490 5 C s 69 -2.772885 3 C px
279 -2.742142 10 O s 254 -2.657036 9 O s
159 -2.462027 6 C s 267 -2.347774 9 O dyy
Vector 243 Occ=0.000000D+00 E= 3.197140D+00
MO Center= -3.0D-01, 2.8D-01, -1.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.100336 5 C s 97 -3.813375 4 C s
69 -3.039264 3 C px 250 -2.948269 9 O s
99 -2.778145 4 C py 10 2.646247 1 C s
300 -2.603880 11 H s 221 2.504569 8 C s
68 2.218711 3 C s 56 -2.025727 2 C dyy
Vector 244 Occ=0.000000D+00 E= 3.210142D+00
MO Center= 5.6D-01, 6.1D-01, 4.3D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.312338 4 C s 72 -3.895727 3 C s
10 -3.574353 1 C s 279 3.210747 10 O s
225 3.019881 8 C s 39 2.732252 2 C s
283 -2.431780 10 O s 155 2.283650 6 C s
127 -2.149147 5 C px 159 -2.153209 6 C s
Vector 245 Occ=0.000000D+00 E= 3.222052D+00
MO Center= -1.3D-03, 2.6D-01, -3.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.209071 6 C s 130 -4.599354 5 C s
39 4.067385 2 C s 68 -3.260109 3 C s
10 -3.231028 1 C s 72 3.244055 3 C s
97 3.094517 4 C s 250 -2.451882 9 O s
132 -2.410054 5 C py 12 2.041015 1 C py
Vector 246 Occ=0.000000D+00 E= 3.259433D+00
MO Center= -1.6D-03, 5.6D-01, -6.3D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.970128 5 C s 72 -2.668238 3 C s
225 2.433882 8 C s 97 -2.157595 4 C s
10 1.941340 1 C s 159 -1.685846 6 C s
14 -1.577035 1 C s 126 -1.427982 5 C s
279 1.359600 10 O s 157 -1.137232 6 C py
Vector 247 Occ=0.000000D+00 E= 3.286781D+00
MO Center= -1.1D-01, 8.4D-01, 1.7D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.448281 3 C s 10 2.753840 1 C s
97 -2.606289 4 C s 279 1.996450 10 O s
130 1.890896 5 C s 126 -1.675480 5 C s
155 -1.431623 6 C s 310 -1.275110 12 H s
99 -1.229268 4 C py 41 1.191691 2 C py
Vector 248 Occ=0.000000D+00 E= 3.296669D+00
MO Center= -1.7D-01, 2.7D-01, -3.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.308535 1 C s 126 -2.084931 5 C s
279 1.798468 10 O s 130 1.640573 5 C s
97 -1.487465 4 C s 157 -1.402219 6 C py
72 -1.371531 3 C s 250 -1.344908 9 O s
310 -1.134221 12 H s 68 1.001650 3 C s
Vector 249 Occ=0.000000D+00 E= 3.316896D+00
MO Center= -2.5D-01, 4.6D-01, -2.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.162101 1 C s 97 -2.915693 4 C s
68 2.759916 3 C s 72 2.057386 3 C s
221 -1.831144 8 C s 250 -1.812142 9 O s
16 1.635118 1 C py 43 -1.540742 2 C s
225 -1.511441 8 C s 14 -1.445551 1 C s
Vector 250 Occ=0.000000D+00 E= 3.335222D+00
MO Center= -7.1D-01, 5.5D-01, 2.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.623752 4 C s 10 -3.204713 1 C s
39 -2.931904 2 C s 70 2.612847 3 C py
14 2.160029 1 C s 16 -1.819475 1 C py
279 1.569219 10 O s 40 -1.523362 2 C px
68 1.483063 3 C s 170 -1.482937 6 C dxy
Vector 251 Occ=0.000000D+00 E= 3.341275D+00
MO Center= -7.4D-01, 7.4D-01, 3.4D-04, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -5.974783 3 C s 10 5.874546 1 C s
97 -5.711643 4 C s 130 5.679616 5 C s
155 -4.509513 6 C s 68 3.088818 3 C s
156 -2.946104 6 C px 15 2.501139 1 C px
128 2.279795 5 C py 70 -2.205720 3 C py
Vector 252 Occ=0.000000D+00 E= 3.350966D+00
MO Center= -4.0D-01, 5.3D-01, -9.9D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.370785 1 C s 39 -6.188545 2 C s
72 4.562054 3 C s 68 -4.423784 3 C s
126 4.430951 5 C s 97 -3.971009 4 C s
330 -3.140541 14 H s 11 2.906723 1 C px
40 2.366353 2 C px 6 -2.288499 1 C s
Vector 253 Occ=0.000000D+00 E= 3.367498D+00
MO Center= 2.1D-01, 5.9D-01, -1.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.438304 2 C s 68 -7.303884 3 C s
155 6.190354 6 C s 10 -5.642653 1 C s
72 -5.586149 3 C s 126 -4.239074 5 C s
41 -3.292301 2 C py 97 3.228337 4 C s
12 2.822827 1 C py 99 2.659210 4 C py
Vector 254 Occ=0.000000D+00 E= 3.396451D+00
MO Center= -5.3D-01, 7.4D-01, -1.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.032198 3 C s 39 -2.938267 2 C s
41 2.560242 2 C py 130 -2.559951 5 C s
68 2.395379 3 C s 69 -2.370715 3 C px
160 2.371404 6 C px 330 1.937144 14 H s
70 1.837658 3 C py 156 1.769812 6 C px
Vector 255 Occ=0.000000D+00 E= 3.406880D+00
MO Center= -1.7D-01, 3.0D-01, -6.4D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -8.705536 2 C s 155 -8.619455 6 C s
10 8.511271 1 C s 68 6.838839 3 C s
12 -4.531971 1 C py 156 -4.535098 6 C px
126 4.345274 5 C s 221 -4.117149 8 C s
70 3.732380 3 C py 11 3.024801 1 C px
Vector 256 Occ=0.000000D+00 E= 3.430066D+00
MO Center= 2.1D-01, 2.9D-01, 1.5D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.239585 5 C s 279 -6.010520 10 O s
155 -5.566727 6 C s 97 -5.336828 4 C s
68 4.111927 3 C s 250 4.036825 9 O s
10 3.872514 1 C s 99 -3.374656 4 C py
128 3.329493 5 C py 223 3.110719 8 C py
Vector 257 Occ=0.000000D+00 E= 3.438223D+00
MO Center= 6.2D-01, 7.0D-01, -2.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.813807 4 C s 126 -3.453015 5 C s
39 -2.775355 2 C s 70 2.186766 3 C py
279 2.197250 10 O s 72 -1.863839 3 C s
99 1.505180 4 C py 128 -1.401885 5 C py
10 1.362760 1 C s 237 -1.316259 8 C dxz
Vector 258 Occ=0.000000D+00 E= 3.451021D+00
MO Center= 2.6D-02, 6.1D-01, -6.2D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.510814 1 C s 279 2.173329 10 O s
25 -1.960490 1 C dxy 69 1.748448 3 C px
221 -1.736153 8 C s 54 -1.564504 2 C dxy
99 1.563292 4 C py 130 -1.523331 5 C s
10 -1.345080 1 C s 310 1.313727 12 H s
Vector 259 Occ=0.000000D+00 E= 3.475632D+00
MO Center= -2.3D-01, 1.0D+00, -5.3D-05, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.662054 3 C s 97 -4.647773 4 C s
14 4.538937 1 C s 126 4.433085 5 C s
155 -4.125720 6 C s 72 -3.788822 3 C s
12 -3.523986 1 C py 10 3.204979 1 C s
156 -3.180372 6 C px 70 -2.896238 3 C py
Vector 260 Occ=0.000000D+00 E= 3.501908D+00
MO Center= -4.1D-01, 4.6D-01, 6.5D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.324176 3 C s 155 -6.537929 6 C s
10 6.129755 1 C s 130 -6.149504 5 C s
68 4.620609 3 C s 126 4.493473 5 C s
41 3.530410 2 C py 225 -3.483215 8 C s
97 -3.301605 4 C s 12 -3.050112 1 C py
Vector 261 Occ=0.000000D+00 E= 3.533182D+00
MO Center= 7.3D-02, 3.9D-01, -3.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.403499 5 C s 221 -6.259276 8 C s
155 -5.764484 6 C s 68 4.311231 3 C s
128 3.272664 5 C py 97 -3.205182 4 C s
98 2.408863 4 C px 156 -2.398133 6 C px
310 -2.165850 12 H s 10 2.118576 1 C s
Vector 262 Occ=0.000000D+00 E= 3.543869D+00
MO Center= -8.0D-01, 8.5D-01, 2.2D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 1.873636 8 C s 72 1.859109 3 C s
279 -1.627806 10 O s 10 1.566873 1 C s
130 -1.468627 5 C s 225 -1.383088 8 C s
39 -1.208574 2 C s 69 -1.185024 3 C px
54 -1.161233 2 C dxy 40 1.087472 2 C px
Vector 263 Occ=0.000000D+00 E= 3.556327D+00
MO Center= -6.4D-01, 4.2D-01, 1.5D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.530281 2 C s 69 2.475758 3 C px
97 2.249747 4 C s 10 -1.944980 1 C s
250 -1.779479 9 O s 221 -1.660772 8 C s
279 1.507157 10 O s 223 -1.369725 8 C py
222 1.318933 8 C px 68 -1.259217 3 C s
Vector 264 Occ=0.000000D+00 E= 3.566202D+00
MO Center= -7.3D-02, 6.5D-01, 1.4D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.745109 3 C s 97 -3.068706 4 C s
10 2.670798 1 C s 68 2.468835 3 C s
130 -2.460809 5 C s 69 -2.149523 3 C px
279 -1.999916 10 O s 45 1.737043 2 C py
40 1.716019 2 C px 70 -1.693718 3 C py
Vector 265 Occ=0.000000D+00 E= 3.578699D+00
MO Center= -4.1D-01, 3.9D-01, 7.8D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.805084 4 C s 68 -3.986396 3 C s
39 2.463964 2 C s 99 2.450314 4 C py
69 2.399297 3 C px 330 2.281804 14 H s
320 1.745796 13 H s 250 -1.679242 9 O s
159 1.661350 6 C s 73 1.631866 3 C px
Vector 266 Occ=0.000000D+00 E= 3.605375D+00
MO Center= -3.0D-01, 1.6D-01, 6.5D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.603770 2 C s 68 -3.592270 3 C s
69 3.394410 3 C px 10 -2.989762 1 C s
97 2.973287 4 C s 126 -2.370981 5 C s
221 -2.051331 8 C s 41 -1.822719 2 C py
99 1.793729 4 C py 330 1.728793 14 H s
Vector 267 Occ=0.000000D+00 E= 3.609704D+00
MO Center= 1.9D-01, 8.8D-01, -1.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.688682 2 C s 68 -8.769807 3 C s
126 -8.728540 5 C s 10 -8.265185 1 C s
97 7.382638 4 C s 69 7.231064 3 C px
155 6.930773 6 C s 41 -4.779599 2 C py
300 -4.586557 11 H s 221 -4.438738 8 C s
Vector 268 Occ=0.000000D+00 E= 3.653286D+00
MO Center= 1.0D+00, 6.4D-01, -2.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.560197 3 C s 225 -4.523638 8 C s
10 -4.359126 1 C s 69 4.300382 3 C px
155 4.138435 6 C s 39 3.889010 2 C s
159 3.721486 6 C s 130 -3.392178 5 C s
222 3.274443 8 C px 126 -3.076947 5 C s
Vector 269 Occ=0.000000D+00 E= 3.683208D+00
MO Center= -4.6D-01, 5.5D-01, 4.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.258891 6 C s 126 -3.331015 5 C s
221 -3.294089 8 C s 225 2.781195 8 C s
69 2.418396 3 C px 10 -2.353969 1 C s
14 -2.084913 1 C s 53 -2.094345 2 C dxx
127 2.024320 5 C px 159 -2.019958 6 C s
Vector 270 Occ=0.000000D+00 E= 3.695568D+00
MO Center= -1.4D-01, 4.0D-01, -3.1D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -3.996480 6 C s 39 -3.818879 2 C s
10 3.798751 1 C s 69 -3.063641 3 C px
126 2.872809 5 C s 84 2.073284 3 C dxz
320 -2.069994 13 H s 93 1.915968 4 C s
111 1.725080 4 C dxx 98 1.699896 4 C px
Vector 271 Occ=0.000000D+00 E= 3.728997D+00
MO Center= -1.5D-01, 7.4D-01, 3.7D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 3.160519 8 C s 159 -2.522748 6 C s
69 2.012770 3 C px 43 1.866946 2 C s
130 -1.843824 5 C s 15 -1.762476 1 C px
11 1.472402 1 C px 161 -1.338777 6 C py
16 -1.312520 1 C py 64 -1.301374 3 C s
Vector 272 Occ=0.000000D+00 E= 3.735878D+00
MO Center= -7.8D-01, 7.2D-01, 2.3D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -7.793113 3 C s 39 7.308397 2 C s
155 7.332852 6 C s 97 6.796782 4 C s
126 -6.479196 5 C s 10 -5.656451 1 C s
14 -5.113093 1 C s 41 -4.654989 2 C py
69 3.922313 3 C px 128 -3.524728 5 C py
Vector 273 Occ=0.000000D+00 E= 3.759456D+00
MO Center= 3.2D-01, 5.8D-01, -4.1D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 4.188107 3 C py 279 3.639500 10 O s
250 -3.465247 9 O s 97 3.267745 4 C s
310 3.040371 12 H s 39 -2.898019 2 C s
300 -2.873791 11 H s 56 -2.587066 2 C dyy
35 -2.354541 2 C s 223 -2.174552 8 C py
Vector 274 Occ=0.000000D+00 E= 3.782834D+00
MO Center= 7.0D-01, 4.8D-01, -2.8D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.682540 1 C s 72 -3.641792 3 C s
44 2.880570 2 C px 68 2.784871 3 C s
221 -2.676403 8 C s 225 -2.585949 8 C s
56 -2.417324 2 C dyy 159 2.211227 6 C s
35 -1.896599 2 C s 83 -1.829178 3 C dxy
Vector 275 Occ=0.000000D+00 E= 3.812691D+00
MO Center= 1.8D+00, 2.0D+00, 5.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 3.562170 3 C px 155 3.539531 6 C s
39 3.284432 2 C s 97 3.072631 4 C s
126 -3.071737 5 C s 10 -2.829077 1 C s
41 -2.628486 2 C py 68 -2.352543 3 C s
221 -1.712966 8 C s 99 1.560705 4 C py
Vector 276 Occ=0.000000D+00 E= 3.882718D+00
MO Center= 2.1D-01, 6.0D-01, 2.6D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 13.867421 4 C s 126 -13.357163 5 C s
155 10.637592 6 C s 68 -10.215121 3 C s
10 -9.174690 1 C s 25 7.697260 1 C dxy
39 7.428059 2 C s 54 5.556843 2 C dxy
156 5.104136 6 C px 300 4.732481 11 H s
Vector 277 Occ=0.000000D+00 E= 3.932137D+00
MO Center= -1.4D+00, 1.4D+00, 2.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.872507 3 C s 126 6.757663 5 C s
97 -6.095057 4 C s 39 -5.667984 2 C s
155 -5.053744 6 C s 10 4.231939 1 C s
25 -3.729809 1 C dxy 54 -3.023934 2 C dxy
69 -2.306107 3 C px 156 -2.193248 6 C px
Vector 278 Occ=0.000000D+00 E= 3.942264D+00
MO Center= 3.6D-01, 7.3D-01, -2.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.764818 2 C s 68 -9.692410 3 C s
126 -7.990596 5 C s 155 6.177475 6 C s
97 5.359974 4 C s 10 -5.301048 1 C s
25 4.610955 1 C dxy 41 -3.919285 2 C py
112 -3.649596 4 C dxy 70 -3.346704 3 C py
Vector 279 Occ=0.000000D+00 E= 3.952405D+00
MO Center= -4.3D-01, 6.6D-01, 2.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -7.563121 5 C s 97 7.459668 4 C s
68 -6.143943 3 C s 155 4.847548 6 C s
10 -4.728665 1 C s 39 4.457720 2 C s
54 4.455792 2 C dxy 83 -3.964827 3 C dxy
25 3.602339 1 C dxy 99 3.319189 4 C py
Vector 280 Occ=0.000000D+00 E= 3.980127D+00
MO Center= -1.2D+00, 3.6D-01, 2.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.781442 3 C s 39 -1.484817 2 C s
126 1.456465 5 C s 221 -1.397942 8 C s
83 1.346453 3 C dxy 97 -1.146677 4 C s
10 1.061723 1 C s 14 1.041465 1 C s
225 -0.904387 8 C s 25 -0.821893 1 C dxy
Vector 281 Occ=0.000000D+00 E= 3.986564D+00
MO Center= 3.6D-01, 9.3D-02, -4.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.005616 2 C s 130 -1.597514 5 C s
10 -1.362471 1 C s 72 1.203884 3 C s
83 -1.199231 3 C dxy 126 -1.073999 5 C s
68 -1.001314 3 C s 325 -0.861126 13 H pz
221 0.825982 8 C s 40 -0.816580 2 C px
Vector 282 Occ=0.000000D+00 E= 3.998147D+00
MO Center= -7.9D-01, 1.6D+00, -3.0D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -1.123417 8 C s 83 1.060731 3 C dxy
56 0.849665 2 C dyy 315 -0.718308 12 H pz
318 0.689350 12 H pz 305 0.680755 11 H pz
39 -0.673595 2 C s 308 -0.667449 11 H pz
57 -0.636277 2 C dyz 196 -0.633417 7 Cl s
Vector 283 Occ=0.000000D+00 E= 4.039934D+00
MO Center= -2.2D-01, 6.7D-01, 7.6D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.331067 3 C s 39 -3.893808 2 C s
155 3.523582 6 C s 97 -3.414666 4 C s
54 3.172263 2 C dxy 72 -3.123312 3 C s
225 2.673809 8 C s 151 -2.429166 6 C s
112 -2.393608 4 C dxy 310 -2.212408 12 H s
Vector 284 Occ=0.000000D+00 E= 4.073763D+00
MO Center= 1.7D-02, 8.7D-01, 9.9D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.178855 4 C s 320 3.474984 13 H s
68 -3.405270 3 C s 112 3.392402 4 C dxy
82 3.311777 3 C dxx 14 -3.282524 1 C s
114 -3.096638 4 C dyy 93 -3.072833 4 C s
83 2.822314 3 C dxy 72 2.375994 3 C s
Vector 285 Occ=0.000000D+00 E= 4.083926D+00
MO Center= -6.1D-01, 1.1D+00, 5.1D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -10.954035 4 C s 155 -11.000569 6 C s
10 10.887486 1 C s 126 10.152538 5 C s
68 8.097878 3 C s 39 -4.720529 2 C s
300 4.713379 11 H s 6 -4.500455 1 C s
156 -3.832894 6 C px 27 -3.675720 1 C dyy
Vector 286 Occ=0.000000D+00 E= 4.098407D+00
MO Center= -8.5D-02, 3.7D-01, 2.0D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -7.473535 3 C s 39 6.990378 2 C s
155 6.974346 6 C s 10 -6.070509 1 C s
169 -5.694257 6 C dxx 330 5.213978 14 H s
151 -4.086594 6 C s 300 -3.582449 11 H s
56 -3.525882 2 C dyy 27 3.394284 1 C dyy
Vector 287 Occ=0.000000D+00 E= 4.115793D+00
MO Center= -3.3D-01, 9.6D-01, 1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.954831 2 C s 10 -6.970039 1 C s
310 4.611408 12 H s 35 -3.840731 2 C s
56 -3.572590 2 C dyy 330 -3.242445 14 H s
155 3.024228 6 C s 72 -2.924912 3 C s
41 -2.822016 2 C py 169 2.628742 6 C dxx
Vector 288 Occ=0.000000D+00 E= 4.151560D+00
MO Center= -5.8D-01, 7.3D-01, 7.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.855720 5 C s 93 4.225328 4 C s
320 -4.085692 13 H s 82 -3.763884 3 C dxx
114 3.732627 4 C dyy 155 -3.703087 6 C s
111 3.602253 4 C dxx 35 3.507051 2 C s
122 -3.410592 5 C s 56 3.332678 2 C dyy
Vector 289 Occ=0.000000D+00 E= 4.175643D+00
MO Center= 5.3D-01, 6.8D-01, 1.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.380205 1 C s 39 -5.265991 2 C s
72 4.603739 3 C s 70 3.746235 3 C py
126 3.755181 5 C s 82 3.666766 3 C dxx
98 3.534430 4 C px 155 -2.998251 6 C s
112 2.438786 4 C dxy 99 2.283677 4 C py
Vector 290 Occ=0.000000D+00 E= 4.194601D+00
MO Center= 2.7D-01, 9.8D-01, 1.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.827939 3 C s 169 -3.635756 6 C dxx
330 3.562409 14 H s 155 -2.672906 6 C s
14 -2.623832 1 C s 39 2.575922 2 C s
141 2.356624 5 C dxy 143 1.988188 5 C dyy
159 1.887251 6 C s 300 -1.881013 11 H s
Vector 291 Occ=0.000000D+00 E= 4.221116D+00
MO Center= 1.3D+00, 1.5D+00, 3.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.697536 3 C s 130 -4.952508 5 C s
6 -2.712464 1 C s 68 -2.589083 3 C s
93 2.504834 4 C s 126 2.487110 5 C s
310 -2.495306 12 H s 320 -2.485798 13 H s
114 2.458774 4 C dyy 112 -2.302258 4 C dxy
Vector 292 Occ=0.000000D+00 E= 4.280845D+00
MO Center= -2.0D+00, 7.1D-01, 6.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 5.587098 6 C py 12 3.998767 1 C py
126 3.780682 5 C s 11 3.723167 1 C px
127 -3.475421 5 C px 40 3.303418 2 C px
128 3.260612 5 C py 10 -2.919168 1 C s
70 -2.822080 3 C py 99 -2.786239 4 C py
Vector 293 Occ=0.000000D+00 E= 4.318052D+00
MO Center= -2.3D-01, 1.3D+00, 2.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.025238 1 C s 39 -5.080639 2 C s
25 -4.733689 1 C dxy 130 4.185952 5 C s
40 3.610803 2 C px 54 -3.466223 2 C dxy
11 3.389355 1 C px 225 3.172556 8 C s
72 -3.007151 3 C s 172 2.904238 6 C dyy
Vector 294 Occ=0.000000D+00 E= 4.359873D+00
MO Center= -1.4D-01, 1.3D+00, 6.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.403173 2 C s 310 -5.179195 12 H s
25 5.104707 1 C dxy 300 4.793019 11 H s
54 4.721630 2 C dxy 68 -4.384694 3 C s
130 -4.223064 5 C s 14 4.033924 1 C s
56 3.825228 2 C dyy 70 -3.567980 3 C py
Vector 295 Occ=0.000000D+00 E= 4.397056D+00
MO Center= -1.3D-01, -2.5D-02, -2.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 7.223662 3 C py 40 -5.775681 2 C px
98 5.344813 4 C px 127 5.337112 5 C px
157 -4.741018 6 C py 99 4.171651 4 C py
11 -3.929743 1 C px 68 -2.789749 3 C s
126 2.801062 5 C s 72 -2.692265 3 C s
Vector 296 Occ=0.000000D+00 E= 4.478462D+00
MO Center= -2.1D-01, 1.6D-01, -1.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.498799 1 C s 85 4.473939 3 C dyy
172 -4.310647 6 C dyy 112 -3.908005 4 C dxy
141 -3.920816 5 C dxy 53 -3.857975 2 C dxx
35 -3.773361 2 C s 64 3.789760 3 C s
24 3.565224 1 C dxx 140 3.474315 5 C dxx
Vector 297 Occ=0.000000D+00 E= 4.540577D+00
MO Center= -7.8D-02, 4.5D-01, -7.5D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -7.931145 3 C s 39 7.343468 2 C s
97 6.826786 4 C s 112 -6.335586 4 C dxy
330 5.775687 14 H s 72 5.077068 3 C s
85 4.844681 3 C dyy 169 -4.755800 6 C dxx
300 -4.234040 11 H s 221 -4.111457 8 C s
Vector 298 Occ=0.000000D+00 E= 4.601711D+00
MO Center= -1.8D+00, -1.9D+00, 1.4D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 11.739892 7 Cl s 196 -8.497525 7 Cl s
155 6.631529 6 C s 179 6.333096 7 Cl s
97 5.885784 4 C s 126 -5.871715 5 C s
68 -4.812897 3 C s 206 -4.501853 7 Cl dxx
209 -4.480296 7 Cl dyy 211 -4.419838 7 Cl dzz
Vector 299 Occ=0.000000D+00 E= 4.676198D+00
MO Center= -9.4D-01, 1.2D+00, 1.3D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.868492 2 C s 320 2.661040 13 H s
155 2.064798 6 C s 10 2.009558 1 C s
300 -1.929548 11 H s 112 1.843668 4 C dxy
72 -1.825792 3 C s 97 -1.797054 4 C s
126 -1.686506 5 C s 301 -1.611695 11 H s
Vector 300 Occ=0.000000D+00 E= 4.807951D+00
MO Center= -5.0D-01, 3.6D-01, -3.4D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.980061 7 Cl s 68 2.930285 3 C s
155 -2.697624 6 C s 310 -2.672136 12 H s
72 2.452574 3 C s 330 2.371674 14 H s
112 2.232980 4 C dxy 56 1.998913 2 C dyy
169 -1.958338 6 C dxx 130 -1.815516 5 C s
Vector 301 Occ=0.000000D+00 E= 4.928159D+00
MO Center= -4.7D-01, 6.1D-01, -1.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.407187 4 C dxy 225 -2.320808 8 C s
97 -2.198101 4 C s 320 2.147066 13 H s
25 -2.000436 1 C dxy 155 -1.936123 6 C s
73 1.904496 3 C px 180 1.861864 7 Cl s
10 1.656620 1 C s 141 1.650233 5 C dxy
Vector 302 Occ=0.000000D+00 E= 5.011483D+00
MO Center= 2.7D+00, 1.7D+00, 3.1D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.940926 3 C s 14 -5.294522 1 C s
44 -3.127502 2 C px 130 -2.547220 5 C s
103 -1.767579 4 C py 131 -1.737699 5 C px
102 -1.677121 4 C px 15 -1.620915 1 C px
278 -1.358538 10 O pz 68 -1.164070 3 C s
Vector 303 Occ=0.000000D+00 E= 5.058283D+00
MO Center= 1.8D+00, -2.1D-01, -3.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.261389 5 C s 72 -2.652015 3 C s
102 2.043736 4 C px 39 1.463818 2 C s
10 -1.309360 1 C s 249 -1.211413 9 O pz
155 0.988837 6 C s 245 0.970901 9 O pz
70 -0.951493 3 C py 73 -0.951403 3 C px
Vector 304 Occ=0.000000D+00 E= 5.080202D+00
MO Center= -1.6D-01, 5.5D-02, -1.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.349276 3 C s 130 -2.589627 5 C s
14 -2.430658 1 C s 221 -2.019971 8 C s
225 -2.024877 8 C s 160 1.999744 6 C px
151 -1.671757 6 C s 152 -1.468156 6 C px
131 -1.397425 5 C px 123 -1.347477 5 C px
Vector 305 Occ=0.000000D+00 E= 5.090474D+00
MO Center= 3.0D-01, 5.2D-01, -3.5D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.953200 3 C s 130 -2.885778 5 C s
83 2.289995 3 C dxy 132 -1.796970 5 C py
45 1.724387 2 C py 35 1.603660 2 C s
66 -1.586462 3 C py 95 -1.545831 4 C py
37 -1.448182 2 C py 102 -1.440269 4 C px
Vector 306 Occ=0.000000D+00 E= 5.167830D+00
MO Center= -1.2D+00, 1.6D+00, 1.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 4.559483 1 C dxy 54 3.823995 2 C dxy
169 3.842867 6 C dxx 300 3.610589 11 H s
27 -3.360430 1 C dyy 330 -2.974468 14 H s
97 2.940063 4 C s 6 -2.924641 1 C s
56 2.891087 2 C dyy 310 -2.807663 12 H s
Vector 307 Occ=0.000000D+00 E= 5.267215D+00
MO Center= 3.5D-02, 2.9D-01, -8.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.610941 5 C s 170 -2.338322 6 C dxy
153 -2.304801 6 C py 123 2.282192 5 C px
94 2.103378 4 C px 66 2.079173 3 C py
36 -1.908114 2 C px 72 -1.913343 3 C s
7 -1.814667 1 C px 54 1.690959 2 C dxy
Vector 308 Occ=0.000000D+00 E= 5.313147D+00
MO Center= 1.8D+00, 1.1D-01, -2.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 4.199137 3 C dxy 130 2.432586 5 C s
56 2.297095 2 C dyy 72 -2.247527 3 C s
222 1.913262 8 C px 236 1.905139 8 C dxy
69 1.894892 3 C px 66 -1.840928 3 C py
36 1.665387 2 C px 68 1.609152 3 C s
Vector 309 Occ=0.000000D+00 E= 5.614353D+00
MO Center= 2.6D+00, 1.5D+00, 2.9D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.809806 3 C s 276 1.795976 10 O px
130 -1.698179 5 C s 221 -1.697095 8 C s
250 -1.579826 9 O s 238 1.444569 8 C dyy
85 -1.420528 3 C dyy 68 1.381362 3 C s
222 1.308668 8 C px 223 -1.212314 8 C py
Vector 310 Occ=0.000000D+00 E= 6.025346D+00
MO Center= 2.6D+00, 1.2D+00, 1.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.932524 3 C s 14 -1.922461 1 C s
218 1.663949 8 C px 112 1.607536 4 C dxy
221 -1.486833 8 C s 85 -1.461319 3 C dyy
277 1.437597 10 O py 82 1.350417 3 C dxx
54 -1.331555 2 C dxy 39 -1.288248 2 C s
Vector 311 Occ=0.000000D+00 E= 6.373355D+00
MO Center= 2.7D+00, 3.8D-01, -1.9D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
236 2.539984 8 C dxy 219 2.429750 8 C py
97 2.375359 4 C s 248 1.717061 9 O py
217 -1.647000 8 C s 250 1.367480 9 O s
70 1.257885 3 C py 85 1.171003 3 C dyy
93 -1.150582 4 C s 265 -1.147080 9 O dxy
Vector 312 Occ=0.000000D+00 E= 6.784727D+00
MO Center= 2.9D+00, 9.3D-02, -3.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 -1.378192 9 O dxz 70 1.348510 3 C py
39 -1.110167 2 C s 262 -0.815531 9 O dyz
266 0.709452 9 O dxz 98 0.665218 4 C px
130 0.598745 5 C s 291 -0.573738 10 O dyz
14 -0.564611 1 C s 97 0.546179 4 C s
Vector 313 Occ=0.000000D+00 E= 6.862091D+00
MO Center= 2.8D+00, 1.3D+00, 2.0D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
289 1.511738 10 O dxz 70 -1.182166 3 C py
97 -0.996229 4 C s 40 0.910080 2 C px
295 -0.873308 10 O dxz 39 0.845513 2 C s
288 -0.817523 10 O dxy 130 -0.616695 5 C s
14 0.581604 1 C s 294 0.556615 10 O dxy
Vector 314 Occ=0.000000D+00 E= 6.882394D+00
MO Center= 2.9D+00, -1.9D-01, -4.3D-01, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.263344 3 C s 14 -1.246539 1 C s
236 -1.216473 8 C dxy 259 -1.159786 9 O dxy
127 -1.013453 5 C px 223 -0.991951 8 C py
126 -0.982105 5 C s 279 0.937427 10 O s
250 -0.871939 9 O s 97 0.863652 4 C s
Vector 315 Occ=0.000000D+00 E= 6.972969D+00
MO Center= 2.8D+00, 1.3D+00, 1.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 1.110337 10 O dyz 97 -0.913462 4 C s
70 -0.816447 3 C py 297 -0.778091 10 O dyz
72 -0.764389 3 C s 290 -0.700652 10 O dyy
54 -0.665769 2 C dxy 292 0.655626 10 O dzz
225 0.651201 8 C s 159 -0.589071 6 C s
Vector 316 Occ=0.000000D+00 E= 7.083531D+00
MO Center= 2.9D+00, 3.0D-02, -3.4D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 -1.013923 9 O dyz 260 1.005221 9 O dxz
72 -0.812676 3 C s 268 0.808394 9 O dyz
266 -0.783543 9 O dxz 85 0.750252 3 C dyy
289 -0.670759 10 O dxz 239 0.616483 8 C dyz
69 -0.590594 3 C px 112 -0.589011 4 C dxy
Vector 317 Occ=0.000000D+00 E= 7.176495D+00
MO Center= 2.8D+00, 1.1D+00, 1.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 3.147916 10 O s 236 2.192470 8 C dxy
223 -1.844791 8 C py 83 1.712299 3 C dxy
280 -1.444203 10 O px 217 -1.091728 8 C s
340 -1.059194 15 H s 254 -1.050956 9 O s
250 -0.996332 9 O s 298 -0.934143 10 O dzz
Vector 318 Occ=0.000000D+00 E= 7.232722D+00
MO Center= 2.9D+00, 5.5D-01, -1.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.457105 9 O s 279 -2.613066 10 O s
223 1.916099 8 C py 236 1.892702 8 C dxy
83 1.506531 3 C dxy 252 1.357583 9 O py
221 1.090934 8 C s 283 -1.003967 10 O s
235 -0.991755 8 C dxx 291 0.953897 10 O dyz
Vector 319 Occ=0.000000D+00 E= 7.307749D+00
MO Center= 2.9D+00, 5.3D-01, -1.4D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 3.472480 10 O s 250 2.500842 9 O s
72 -2.429360 3 C s 238 -2.104057 8 C dyy
340 -1.893509 15 H s 14 1.797248 1 C s
280 -1.740221 10 O px 69 1.568517 3 C px
283 -1.431188 10 O s 251 -1.405082 9 O px
Vector 320 Occ=0.000000D+00 E= 7.394389D+00
MO Center= 2.9D+00, 1.0D+00, 5.4D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.681753 9 O s 279 2.892622 10 O s
235 -2.792726 8 C dxx 68 -2.711331 3 C s
225 2.644878 8 C s 39 2.526229 2 C s
217 -2.435849 8 C s 238 -2.013003 8 C dyy
281 -1.852381 10 O py 159 -1.832313 6 C s
Vector 321 Occ=0.000000D+00 E= 7.486276D+00
MO Center= 2.9D+00, 1.4D+00, 2.1D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 1.800258 15 H s 294 1.642445 10 O dxy
130 1.552218 5 C s 279 -1.541030 10 O s
225 1.520001 8 C s 288 -1.501809 10 O dxy
72 -1.446603 3 C s 222 -1.421843 8 C px
159 -1.343093 6 C s 69 -1.247187 3 C px
Vector 322 Occ=0.000000D+00 E= 8.530727D+00
MO Center= -8.3D-01, 3.1D-01, 5.1D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.374231 5 C s 151 3.174782 6 C s
93 2.996589 4 C s 35 2.826808 2 C s
6 2.756299 1 C s 155 2.575427 6 C s
97 2.381610 4 C s 64 2.331552 3 C s
126 2.298242 5 C s 196 -2.194831 7 Cl s
Vector 323 Occ=0.000000D+00 E= 8.662311D+00
MO Center= -6.6D-01, 5.7D-01, 2.2D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -4.037821 5 C s 35 3.998861 2 C s
126 -3.258809 5 C s 6 3.134681 1 C s
39 2.898225 2 C s 10 2.504922 1 C s
93 -2.315451 4 C s 97 -1.928704 4 C s
52 -1.817687 2 C dzz 50 -1.805892 2 C dyy
Vector 324 Occ=0.000000D+00 E= 8.680947D+00
MO Center= -4.7D-01, 4.4D-01, -2.5D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.268198 3 C s 151 -3.520827 6 C s
68 3.401315 3 C s 93 3.148390 4 C s
155 -3.122800 6 C s 6 -2.677133 1 C s
72 -2.431143 3 C s 81 -1.955317 3 C dzz
76 -1.930109 3 C dxx 79 -1.918976 3 C dyy
Vector 325 Occ=0.000000D+00 E= 8.839115D+00
MO Center= 2.1D+00, 5.6D-01, -9.7D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 8.083012 8 C s 72 -5.862917 3 C s
217 5.669780 8 C s 130 3.219634 5 C s
232 -3.075181 8 C dyy 229 -3.034554 8 C dxx
234 -3.049098 8 C dzz 238 -3.034491 8 C dyy
240 -2.769549 8 C dzz 235 -2.748957 8 C dxx
Vector 326 Occ=0.000000D+00 E= 8.909689D+00
MO Center= -7.1D-01, 4.2D-01, 4.4D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -7.141418 5 C s 72 6.707691 3 C s
39 5.580628 2 C s 126 5.192102 5 C s
225 -4.888418 8 C s 155 -4.355205 6 C s
68 -3.401772 3 C s 122 3.226541 5 C s
159 3.141748 6 C s 35 2.997335 2 C s
Vector 327 Occ=0.000000D+00 E= 8.919128D+00
MO Center= -7.2D-01, 5.3D-01, 2.4D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -7.155912 3 C s 14 6.870598 1 C s
10 -5.769680 1 C s 97 -5.239921 4 C s
155 4.745365 6 C s 68 4.153562 3 C s
6 -3.085520 1 C s 93 -2.921019 4 C s
151 2.507830 6 C s 64 2.349164 3 C s
Vector 328 Occ=0.000000D+00 E= 9.025664D+00
MO Center= -4.1D-01, 5.6D-01, -4.6D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.236780 3 C s 39 -6.738863 2 C s
97 -6.497349 4 C s 10 6.343039 1 C s
126 5.923068 5 C s 155 -5.641803 6 C s
35 -2.501523 2 C s 64 2.376159 3 C s
6 2.351609 1 C s 93 -2.339945 4 C s
Vector 329 Occ=0.000000D+00 E= 1.434550D+01
MO Center= -2.0D+00, -2.4D+00, 1.6D-02, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 5.537432 7 Cl s 179 4.866992 7 Cl s
196 -3.804086 7 Cl s 177 -3.142989 7 Cl s
200 -2.657814 7 Cl dxx 203 -2.659056 7 Cl dyy
205 -2.659887 7 Cl dzz 206 -2.169290 7 Cl dxx
209 -2.155293 7 Cl dyy 211 -2.160635 7 Cl dzz
Vector 330 Occ=0.000000D+00 E= 1.762558D+01
MO Center= 2.9D+00, 1.1D+00, 9.0D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.499028 10 O s 279 4.621652 10 O s
72 -4.408578 3 C s 246 4.403891 9 O s
250 3.374989 9 O s 225 3.026320 8 C s
287 -2.739342 10 O dxx 292 -2.744178 10 O dzz
290 -2.729857 10 O dyy 130 2.675112 5 C s
Vector 331 Occ=0.000000D+00 E= 1.786129D+01
MO Center= 2.9D+00, 3.3D-01, -2.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.247475 9 O s 250 6.226614 9 O s
279 -4.259766 10 O s 275 -4.224046 10 O s
258 -2.750773 9 O dxx 261 -2.748130 9 O dyy
263 -2.750752 9 O dzz 269 -2.350288 9 O dzz
264 -2.332961 9 O dxx 267 -2.297938 9 O dyy
Vector 332 Occ=0.000000D+00 E= 2.586250D+01
MO Center= -2.0D+00, -2.3D+00, 1.5D-02, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 3.444256 7 Cl pz 183 3.412791 7 Cl pz
189 -2.434621 7 Cl pz 192 1.290818 7 Cl pz
195 -0.614876 7 Cl pz 199 0.290019 7 Cl pz
225 0.200272 8 C s 72 -0.190072 3 C s
144 0.174989 5 C dyz 130 0.169971 5 C s
Vector 333 Occ=0.000000D+00 E= 2.622176D+01
MO Center= -2.0D+00, -2.3D+00, 1.5D-02, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.127668 7 Cl px 181 3.109488 7 Cl px
187 -2.275597 7 Cl px 14 2.043673 1 C s
127 -1.895240 5 C px 97 1.835401 4 C s
185 -1.518639 7 Cl py 182 -1.509834 7 Cl py
155 -1.453628 6 C s 98 -1.364253 4 C px
Vector 334 Occ=0.000000D+00 E= 2.766906D+01
MO Center= -2.0D+00, -2.3D+00, 1.5D-02, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.875227 4 C s 155 4.693180 6 C s
126 -4.075764 5 C s 68 -3.805536 3 C s
10 -3.653473 1 C s 182 -3.259707 7 Cl py
185 -3.235558 7 Cl py 128 -2.786906 5 C py
188 2.654595 7 Cl py 39 2.532671 2 C s
Vector 335 Occ=0.000000D+00 E= 3.452708D+01
MO Center= -7.4D-01, 5.1D-01, 4.2D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.003871 1 C s 6 2.763380 1 C s
126 2.767775 5 C s 97 2.745502 4 C s
151 2.722177 6 C s 196 -2.733294 7 Cl s
35 2.677005 2 C s 93 2.650435 4 C s
122 2.403707 5 C s 155 2.352795 6 C s
Vector 336 Occ=0.000000D+00 E= 3.564666D+01
MO Center= -1.1D-02, 3.4D-01, -1.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 6.991724 8 C s 155 -5.808094 6 C s
151 -3.987752 6 C s 97 3.636398 4 C s
217 3.338327 8 C s 147 3.075062 6 C s
213 -2.943628 8 C s 68 -2.672830 3 C s
169 2.392158 6 C dxx 238 -2.139656 8 C dyy
Vector 337 Occ=0.000000D+00 E= 3.583699D+01
MO Center= -4.0D-03, 7.2D-01, -1.3D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.366360 2 C s 35 4.206004 2 C s
93 -3.830328 4 C s 130 -3.659097 5 C s
31 -3.276980 2 C s 97 -3.226690 4 C s
14 2.955120 1 C s 89 2.718949 4 C s
221 2.584137 8 C s 225 -2.479233 8 C s
Vector 338 Occ=0.000000D+00 E= 3.591280D+01
MO Center= -8.3D-01, 9.4D-01, 1.0D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 -8.103569 1 C s 10 7.745665 1 C s
72 7.621840 3 C s 6 4.032323 1 C s
97 3.885284 4 C s 68 -3.685205 3 C s
2 -3.457933 1 C s 126 -3.153952 5 C s
155 -3.096864 6 C s 16 2.801270 1 C py
Vector 339 Occ=0.000000D+00 E= 3.606134D+01
MO Center= 4.0D-01, 6.4D-01, -2.8D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.736628 3 C s 130 -6.192591 5 C s
221 -5.489116 8 C s 225 -4.576279 8 C s
155 -4.405627 6 C s 217 -3.514428 8 C s
159 3.376752 6 C s 39 3.223084 2 C s
126 3.208447 5 C s 213 2.880795 8 C s
Vector 340 Occ=0.000000D+00 E= 3.613662D+01
MO Center= -1.3D-01, -1.2D-02, -1.3D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.832319 3 C s 68 -6.286960 3 C s
130 -5.530533 5 C s 126 5.413736 5 C s
64 -4.671357 3 C s 225 -4.131156 8 C s
122 4.019794 5 C s 60 3.431385 3 C s
118 -2.980776 5 C s 143 -2.644681 5 C dyy
Vector 341 Occ=0.000000D+00 E= 3.648314D+01
MO Center= -3.8D-01, 2.9D-01, -7.8D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.531737 4 C s 126 -5.126674 5 C s
68 -5.027873 3 C s 39 3.879962 2 C s
155 3.849772 6 C s 10 -3.577356 1 C s
221 3.582778 8 C s 93 3.120783 4 C s
35 3.086301 2 C s 151 2.965243 6 C s
Vector 342 Occ=0.000000D+00 E= 6.693873D+01
MO Center= 2.9D+00, 8.4D-01, -1.2D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.768021 3 C s 250 -4.069767 9 O s
275 -4.090108 10 O s 279 -3.948602 10 O s
246 -3.534920 9 O s 225 -3.445494 8 C s
271 3.244026 10 O s 130 -2.901445 5 C s
242 2.860289 9 O s 283 2.127210 10 O s
Vector 343 Occ=0.000000D+00 E= 6.763551D+01
MO Center= 2.9D+00, 5.8D-01, -1.2D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 5.887698 9 O s 279 -4.955868 10 O s
246 3.865945 9 O s 275 -3.448117 10 O s
242 -3.285841 9 O s 271 2.903018 10 O s
283 2.144675 10 O s 241 2.040892 9 O s
269 -1.986829 9 O dzz 264 -1.973185 9 O dxx
Vector 344 Occ=0.000000D+00 E= 2.211154D+02
MO Center= -2.0D+00, -2.3D+00, 1.6D-02, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 1.979249 7 Cl s 177 -1.767256 7 Cl s
175 -1.555325 7 Cl s 180 1.239812 7 Cl s
179 1.087373 7 Cl s 196 -0.872515 7 Cl s
178 0.772390 7 Cl s 200 -0.627869 7 Cl dxx
203 -0.628048 7 Cl dyy 205 -0.628289 7 Cl dzz
center of mass
--------------
x = -0.00963856 y = -0.14042305 z = -0.01909893
moments of inertia (a.u.)
------------------
1284.128841239480 -795.405504930840 36.242602023096
-795.405504930840 2117.962498467318 -46.396427105080
36.242602023096 -46.396427105080 3355.801712440646
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 -1.387604 -0.401133 -0.401133 -0.585338
1 0 1 0 1.297348 2.108096 2.108096 -2.918845
1 0 0 1 0.447266 0.626306 0.626306 -0.805346
2 2 0 0 -56.342158 -565.700730 -565.700730 1075.059301
2 1 1 0 -0.671243 -194.306793 -194.306793 387.942343
2 1 0 1 2.124538 8.942127 8.942127 -15.759716
2 0 2 0 -42.835812 -351.862942 -351.862942 660.890073
2 0 1 1 0.818515 -13.004417 -13.004417 26.827350
2 0 0 2 -48.998628 -30.824979 -30.824979 12.651331
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 15
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 348
number of shells: 144
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
Cl 1.00 88 18.0 590
O 0.60 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 754
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=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.713561 3.062200 0.056885 -0.000053 -0.000078 -0.000002
2 C -0.095080 3.259508 -0.004064 -0.000014 0.000036 0.000013
3 C 1.393894 1.082429 -0.056309 0.000151 -0.000038 0.000017
4 C 0.241556 -1.290233 -0.069775 -0.000115 -0.000011 -0.000055
5 C -2.367973 -1.450655 0.014246 0.000076 0.000006 0.000046
6 C -3.868155 0.705527 0.079323 -0.000015 0.000047 0.000038
7 Cl -3.815298 -4.433285 0.029310 -0.000008 -0.000034 -0.000030
8 C 4.226625 1.140831 -0.154158 -0.000097 0.000079 -0.000057
9 O 5.479387 -0.590740 -0.911817 0.000014 -0.000029 0.000016
10 O 5.372691 3.282928 0.673087 0.000074 -0.000040 0.000058
11 H -3.864484 4.749363 0.074606 0.000007 0.000032 0.000021
12 H 0.751401 5.119255 -0.086344 0.000011 0.000015 -0.000047
13 H 1.402301 -2.964855 -0.147478 0.000037 -0.000005 0.000029
14 H -5.900582 0.535637 0.133582 -0.000016 0.000013 -0.000024
15 H 4.165631 4.412446 1.434973 -0.000052 0.000009 -0.000024
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 63.54 |
----------------------------------------
| WALL | 0.03 | 63.74 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 12 -880.58156667 -8.8D-07 0.00006 0.00002 0.00073 0.00262 4205.9
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 1.38994 0.00004
2 Stretch 1 6 1.38878 -0.00002
3 Stretch 1 11 1.08080 0.00002
4 Stretch 2 3 1.39601 0.00004
5 Stretch 2 12 1.08216 0.00002
6 Stretch 3 4 1.39582 0.00003
7 Stretch 3 8 1.50023 -0.00006
8 Stretch 4 5 1.38423 -0.00002
9 Stretch 4 13 1.07902 0.00002
10 Stretch 5 6 1.39043 0.00006
11 Stretch 5 7 1.75437 0.00003
12 Stretch 6 14 1.07965 0.00001
13 Stretch 8 9 1.19994 0.00002
14 Stretch 8 10 1.35808 -0.00001
15 Stretch 10 15 0.96323 0.00003
16 Bend 1 2 3 120.07526 -0.00000
17 Bend 1 2 12 118.80939 0.00001
18 Bend 1 6 5 119.04517 -0.00000
19 Bend 1 6 14 120.88147 -0.00001
20 Bend 2 1 6 120.41353 0.00001
21 Bend 2 1 11 119.99441 -0.00002
22 Bend 2 3 4 119.72575 -0.00002
23 Bend 2 3 8 123.20551 0.00001
24 Bend 3 2 12 121.06927 -0.00000
25 Bend 3 4 5 119.39457 0.00001
26 Bend 3 4 13 119.35705 -0.00002
27 Bend 3 8 9 123.21812 -0.00000
28 Bend 3 8 10 116.88973 -0.00000
29 Bend 4 3 8 117.05651 0.00001
30 Bend 4 5 6 121.33543 0.00001
31 Bend 4 5 7 119.39549 -0.00001
32 Bend 5 4 13 121.24835 0.00001
33 Bend 5 6 14 120.07207 0.00001
34 Bend 6 1 11 119.59082 0.00001
35 Bend 6 5 7 119.26879 0.00000
36 Bend 8 10 15 110.89930 -0.00004
37 Bend 9 8 10 119.89202 0.00000
38 Torsion 1 2 3 4 0.56836 0.00001
39 Torsion 1 2 3 8 179.25814 0.00001
40 Torsion 1 6 5 4 0.05779 0.00000
41 Torsion 1 6 5 7 -179.74522 0.00001
42 Torsion 2 1 6 5 -0.64144 0.00000
43 Torsion 2 1 6 14 179.77156 0.00001
44 Torsion 2 3 4 5 -1.13805 -0.00000
45 Torsion 2 3 4 13 178.79847 0.00000
46 Torsion 2 3 8 9 -157.91268 -0.00001
47 Torsion 2 3 8 10 22.21873 0.00002
48 Torsion 3 2 1 6 0.32899 -0.00001
49 Torsion 3 2 1 11 -179.26508 -0.00001
50 Torsion 3 4 5 6 0.83219 -0.00000
51 Torsion 3 4 5 7 -179.36504 -0.00001
52 Torsion 3 8 10 15 7.74598 -0.00003
53 Torsion 4 3 2 12 -176.93342 0.00001
54 Torsion 4 3 8 9 20.80969 -0.00001
55 Torsion 4 3 8 10 -159.05890 0.00002
56 Torsion 4 5 6 14 179.64822 -0.00001
57 Torsion 5 4 3 8 -179.90707 -0.00001
58 Torsion 5 6 1 11 178.95427 -0.00000
59 Torsion 6 1 2 12 177.88692 -0.00001
60 Torsion 6 5 4 13 -179.10310 -0.00001
61 Torsion 7 5 4 13 0.69967 -0.00002
62 Torsion 7 5 6 14 -0.15480 0.00000
63 Torsion 8 3 2 12 1.75636 0.00001
64 Torsion 8 3 4 13 0.02946 -0.00000
65 Torsion 9 8 10 15 -172.12722 -0.00000
66 Torsion 11 1 2 12 -1.70715 -0.00001
67 Torsion 11 1 6 14 -0.63274 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=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
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 : 15
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 348
number of shells: 144
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
Cl 1.00 88 18.0 590
O 0.60 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 754
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 : 8.90232E-07
Largest S eigenvalue : 7.57425E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
8.90D-07 1.75D-06 4.67D-06 7.57D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 4209.5
Time prior to 1st pass: 4209.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250070
Stack Space remaining (MW): 62.26 62256996
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -880.5815661157 -1.43D+03 2.14D-05 4.06D-06 4233.8
d= 0,ls=0.0,diis 2 -880.5815668745 -7.59D-07 2.01D-06 6.33D-08 4257.7
Total DFT energy = -880.581566874463
One electron energy = -2296.705141559190
Coulomb energy = 951.706611440876
Exchange-Corr. energy = -85.326479862205
Nuclear repulsion energy = 549.743443106056
Numeric. integr. density = 80.000005682762
Total iterative time = 48.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.015708D+02
MO Center= -2.0D+00, -2.3D+00, 1.6D-02, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.653933 7 Cl s 175 0.411634 7 Cl s
Vector 2 Occ=2.000000D+00 E=-1.919192D+01
MO Center= 2.8D+00, 1.7D+00, 3.6D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.552680 10 O s 271 0.463342 10 O s
279 0.034573 10 O s 72 -0.025368 3 C s
Vector 3 Occ=2.000000D+00 E=-1.912901D+01
MO Center= 2.9D+00, -3.1D-01, -4.8D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.552661 9 O s 242 0.463365 9 O s
250 0.039350 9 O s
Vector 4 Occ=2.000000D+00 E=-1.032620D+01
MO Center= 2.2D+00, 6.0D-01, -8.1D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.565295 8 C s 213 0.453032 8 C s
221 0.065729 8 C s 72 -0.044013 3 C s
217 0.031713 8 C s
Vector 5 Occ=2.000000D+00 E=-1.026619D+01
MO Center= -1.3D+00, -7.7D-01, 7.4D-03, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565247 5 C s 118 0.452799 5 C s
126 0.050550 5 C s 130 -0.043263 5 C s
122 0.036229 5 C s 72 0.031305 3 C s
Vector 6 Occ=2.000000D+00 E=-1.022809D+01
MO Center= 7.4D-01, 5.7D-01, -2.9D-02, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564666 3 C s 60 0.452185 3 C s
72 -0.057119 3 C s 68 0.052259 3 C s
64 0.035949 3 C s 14 0.026682 1 C s
225 0.025912 8 C s
Vector 7 Occ=2.000000D+00 E=-1.022055D+01
MO Center= -5.9D-02, 1.7D+00, -1.3D-03, r^2= 4.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.562690 2 C s 31 0.450716 2 C s
1 0.048246 1 C s 39 0.043799 2 C s
35 0.040341 2 C s 2 0.038737 1 C s
130 -0.032242 5 C s
Vector 8 Occ=2.000000D+00 E=-1.021820D+01
MO Center= -2.0D+00, 4.5D-01, 4.1D-02, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.546983 6 C s 147 0.438235 6 C s
1 0.141045 1 C s 2 0.113089 1 C s
155 0.052945 6 C s 72 -0.036017 3 C s
151 0.035278 6 C s
Vector 9 Occ=2.000000D+00 E=-1.021698D+01
MO Center= -1.5D+00, 1.5D+00, 3.0D-02, r^2= 1.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.545133 1 C s 2 0.436742 1 C s
146 -0.142054 6 C s 147 -0.113736 6 C s
10 0.051759 1 C s 30 -0.045690 2 C s
14 -0.037089 1 C s 31 -0.036536 2 C s
72 0.036600 3 C s 6 0.034827 1 C s
Vector 10 Occ=2.000000D+00 E=-1.021528D+01
MO Center= 1.3D-01, -6.8D-01, -3.7D-02, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564997 4 C s 89 0.452580 4 C s
97 0.043581 4 C s 93 0.039063 4 C s
14 -0.033246 1 C s
Vector 11 Occ=2.000000D+00 E=-9.485141D+00
MO Center= -2.0D+00, -2.3D+00, 1.6D-02, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.612123 7 Cl s 177 0.500742 7 Cl s
176 -0.327278 7 Cl s 175 -0.121773 7 Cl s
Vector 12 Occ=2.000000D+00 E=-7.249616D+00
MO Center= -2.0D+00, -2.3D+00, 1.6D-02, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 1.109068 7 Cl py 181 0.539858 7 Cl px
185 0.299926 7 Cl py 184 0.145994 7 Cl px
188 0.047502 7 Cl py
Vector 13 Occ=2.000000D+00 E=-7.239968D+00
MO Center= -2.0D+00, -2.3D+00, 1.6D-02, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.233236 7 Cl pz 186 0.333367 7 Cl pz
189 0.052123 7 Cl pz 181 0.039919 7 Cl px
Vector 14 Occ=2.000000D+00 E=-7.239546D+00
MO Center= -2.0D+00, -2.3D+00, 1.6D-02, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 1.108809 7 Cl px 182 -0.539938 7 Cl py
184 0.299737 7 Cl px 185 -0.145958 7 Cl py
187 0.046774 7 Cl px 183 -0.041730 7 Cl pz
Vector 15 Occ=2.000000D+00 E=-1.122300D+00
MO Center= 2.6D+00, 1.1D+00, 1.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 0.415842 10 O s 279 0.259040 10 O s
246 0.251454 9 O s 217 0.219395 8 C s
250 0.140110 9 O s 271 -0.139656 10 O s
213 -0.096383 8 C s 221 0.092349 8 C s
270 -0.090602 10 O s 242 -0.085402 9 O s
Vector 16 Occ=2.000000D+00 E=-1.041887D+00
MO Center= 2.7D+00, 5.3D-01, -1.2D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 0.411435 9 O s 275 -0.318018 10 O s
250 0.285626 9 O s 279 -0.199852 10 O s
242 -0.141268 9 O s 219 -0.119571 8 C py
271 0.106478 10 O s 217 0.103240 8 C s
215 -0.100465 8 C py 241 -0.091737 9 O s
Vector 17 Occ=2.000000D+00 E=-9.202673D-01
MO Center= -1.1D+00, -4.4D-01, 5.2D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.321696 7 Cl s 122 0.267727 5 C s
93 0.195820 4 C s 151 0.191083 6 C s
178 -0.182652 7 Cl s 35 0.147248 2 C s
64 0.141159 3 C s 6 0.137452 1 C s
180 0.122707 7 Cl s 126 0.103470 5 C s
Vector 18 Occ=2.000000D+00 E=-8.671219D-01
MO Center= -1.0D+00, -5.5D-01, 5.4D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.478844 7 Cl s 178 -0.270035 7 Cl s
35 -0.206206 2 C s 64 -0.203801 3 C s
180 0.197906 7 Cl s 6 -0.166892 1 C s
177 -0.149629 7 Cl s 196 0.139265 7 Cl s
122 0.083351 5 C s 43 -0.081258 2 C s
Vector 19 Occ=2.000000D+00 E=-7.993510D-01
MO Center= -5.6D-01, 5.3D-01, 1.4D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.263963 6 C s 64 -0.257174 3 C s
6 0.253532 1 C s 93 -0.211019 4 C s
155 0.102766 6 C s 147 -0.098826 6 C s
60 0.095741 3 C s 2 -0.092673 1 C s
68 -0.089623 3 C s 217 -0.089702 8 C s
Vector 20 Occ=2.000000D+00 E=-7.682379D-01
MO Center= -7.6D-01, 6.2D-03, 1.4D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.342082 7 Cl s 35 0.271862 2 C s
122 -0.230648 5 C s 93 -0.210217 4 C s
178 -0.190353 7 Cl s 180 0.155524 7 Cl s
151 -0.123613 6 C s 6 0.114982 1 C s
196 0.109978 7 Cl s 177 -0.105419 7 Cl s
Vector 21 Occ=2.000000D+00 E=-6.794683D-01
MO Center= 3.1D-01, 5.9D-01, 3.7D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.249878 8 C s 151 0.226478 6 C s
93 -0.170019 4 C s 64 0.154572 3 C s
246 -0.126983 9 O s 35 -0.120087 2 C s
250 -0.120666 9 O s 123 -0.109323 5 C px
65 0.105869 3 C px 277 -0.102134 10 O py
Vector 22 Occ=2.000000D+00 E=-6.409910D-01
MO Center= -6.0D-01, 6.2D-01, 1.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.244440 1 C s 122 -0.198083 5 C s
35 -0.184473 2 C s 93 0.170868 4 C s
153 0.140965 6 C py 179 0.130606 7 Cl s
66 -0.122232 3 C py 300 0.106094 11 H s
149 0.100045 6 C py 10 0.096896 1 C s
Vector 23 Occ=2.000000D+00 E=-6.326169D-01
MO Center= 1.8D+00, 1.2D+00, 2.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.252095 10 O py 273 0.172142 10 O py
72 -0.164669 3 C s 281 0.163225 10 O py
340 0.151507 15 H s 217 -0.142287 8 C s
278 0.130003 10 O pz 122 -0.127513 5 C s
339 0.127019 15 H s 218 -0.115654 8 C px
Vector 24 Occ=2.000000D+00 E=-5.756505D-01
MO Center= 1.4D-02, 5.3D-01, 5.5D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.160330 3 C px 179 -0.152094 7 Cl s
37 0.146599 2 C py 122 0.136730 5 C s
217 0.132512 8 C s 95 -0.123488 4 C py
310 0.122115 12 H s 64 -0.113908 3 C s
61 0.110637 3 C px 180 -0.110335 7 Cl s
Vector 25 Occ=2.000000D+00 E=-5.270186D-01
MO Center= -5.0D-01, 4.7D-01, 1.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.178090 6 C px 330 -0.150211 14 H s
217 0.136190 8 C s 148 0.126889 6 C px
6 0.125078 1 C s 122 0.125109 5 C s
329 -0.123523 14 H s 93 -0.114711 4 C s
151 -0.109496 6 C s 35 -0.101185 2 C s
Vector 26 Occ=2.000000D+00 E=-5.113628D-01
MO Center= -3.3D-01, 4.5D-01, -7.7D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.170849 6 C py 66 0.167695 3 C py
123 0.161955 5 C px 36 0.150199 2 C px
7 -0.144445 1 C px 94 -0.142576 4 C px
62 0.118261 3 C py 149 0.118480 6 C py
119 0.114431 5 C px 32 0.105910 2 C px
Vector 27 Occ=2.000000D+00 E=-4.789160D-01
MO Center= -8.5D-01, 2.5D-01, 9.7D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.203267 7 Cl py 64 0.151684 3 C s
8 0.150919 1 C py 182 -0.142219 7 Cl py
151 -0.122118 6 C s 180 -0.116820 7 Cl s
300 0.115871 11 H s 124 -0.114267 5 C py
299 0.110900 11 H s 188 0.106613 7 Cl py
Vector 28 Occ=2.000000D+00 E=-4.722792D-01
MO Center= 2.2D+00, 5.8D-01, -6.7D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.225876 1 C s 220 -0.221630 8 C pz
278 -0.158222 10 O pz 248 0.153727 9 O py
216 -0.150016 8 C pz 282 -0.131857 10 O pz
250 -0.130157 9 O s 277 0.125514 10 O py
72 -0.121525 3 C s 246 -0.117495 9 O s
Vector 29 Occ=2.000000D+00 E=-4.621422D-01
MO Center= -6.4D-01, 7.2D-02, -2.2D-03, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.180189 7 Cl py 95 -0.145104 4 C py
320 0.142003 13 H s 124 -0.133274 5 C py
37 -0.126454 2 C py 182 -0.123087 7 Cl py
300 -0.121772 11 H s 8 -0.119505 1 C py
7 0.113065 1 C px 180 -0.112365 7 Cl s
Vector 30 Occ=2.000000D+00 E=-4.614395D-01
MO Center= 2.2D+00, 8.5D-02, -2.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 0.238197 9 O s 246 0.195478 9 O s
219 0.187852 8 C py 248 -0.175580 9 O py
14 0.171945 1 C s 249 -0.171239 9 O pz
247 0.138017 9 O px 278 -0.132753 10 O pz
215 0.130857 8 C py 244 -0.127721 9 O py
Vector 31 Occ=2.000000D+00 E=-4.219022D-01
MO Center= -3.6D-01, 1.2D-01, 3.8D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.181471 7 Cl pz 125 0.175045 5 C pz
154 0.133293 6 C pz 130 -0.128288 5 C s
96 0.119977 4 C pz 14 0.118527 1 C s
225 -0.115270 8 C s 183 -0.113524 7 Cl pz
121 0.111429 5 C pz 129 0.111883 5 C pz
Vector 32 Occ=2.000000D+00 E=-4.208534D-01
MO Center= 1.2D-01, 8.5D-01, 1.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 -0.225427 10 O px 72 0.218203 3 C s
130 -0.191229 5 C s 280 -0.175355 10 O px
152 -0.155682 6 C px 272 -0.156322 10 O px
279 -0.151172 10 O s 36 -0.123536 2 C px
7 0.117262 1 C px 330 0.113321 14 H s
Vector 33 Occ=2.000000D+00 E=-3.971832D-01
MO Center= 7.4D-01, 4.6D-01, 4.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 0.201231 10 O px 130 0.173551 5 C s
72 -0.163417 3 C s 218 -0.160003 8 C px
280 0.159104 10 O px 279 0.150372 10 O s
225 0.149365 8 C s 248 -0.148580 9 O py
272 0.140547 10 O px 94 -0.137684 4 C px
Vector 34 Occ=2.000000D+00 E=-3.931339D-01
MO Center= -5.8D-01, 2.6D-01, -7.0D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.178091 3 C py 95 -0.166715 4 C py
191 -0.150569 7 Cl py 37 -0.147136 2 C py
153 -0.145025 6 C py 8 0.138148 1 C py
190 -0.131050 7 Cl px 62 0.125374 3 C py
124 0.124735 5 C py 300 0.119763 11 H s
Vector 35 Occ=2.000000D+00 E=-3.600009D-01
MO Center= -9.8D-01, -6.2D-01, 2.9D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.405090 7 Cl pz 183 -0.250878 7 Cl pz
195 0.245950 7 Cl pz 189 0.188057 7 Cl pz
72 0.171663 3 C s 38 -0.158914 2 C pz
67 -0.128197 3 C pz 9 -0.121339 1 C pz
42 -0.119090 2 C pz 34 -0.104237 2 C pz
Vector 36 Occ=2.000000D+00 E=-3.415963D-01
MO Center= 2.5D+00, 7.6D-01, -3.0D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.790295 3 C s 14 -0.488229 1 C s
130 -0.297691 5 C s 44 -0.293891 2 C px
278 0.279100 10 O pz 249 -0.261489 9 O pz
282 0.254968 10 O pz 253 -0.219481 9 O pz
274 0.190839 10 O pz 102 -0.181083 4 C px
Vector 37 Occ=2.000000D+00 E=-3.329046D-01
MO Center= -1.9D+00, -2.1D+00, 1.1D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.486345 7 Cl px 193 0.327673 7 Cl px
181 -0.304449 7 Cl px 191 -0.241815 7 Cl py
187 0.231981 7 Cl px 14 -0.225698 1 C s
194 -0.162755 7 Cl py 182 0.151619 7 Cl py
97 -0.123572 4 C s 155 0.117089 6 C s
Vector 38 Occ=2.000000D+00 E=-3.033809D-01
MO Center= 1.5D+00, 1.9D-01, -2.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.266840 9 O px 251 0.241888 9 O px
243 0.184660 9 O px 248 0.175825 9 O py
252 0.153151 9 O py 72 0.149751 3 C s
130 -0.149503 5 C s 244 0.122473 9 O py
9 -0.118206 1 C pz 154 -0.118085 6 C pz
Vector 39 Occ=2.000000D+00 E=-2.907946D-01
MO Center= 6.5D-01, 2.6D-01, -1.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.214064 9 O px 251 0.195026 9 O px
67 -0.174136 3 C pz 154 0.163624 6 C pz
96 -0.157464 4 C pz 9 0.152434 1 C pz
243 0.148196 9 O px 71 -0.135384 3 C pz
249 0.135513 9 O pz 158 0.134551 6 C pz
Vector 40 Occ=2.000000D+00 E=-2.776154D-01
MO Center= -1.0D+00, -3.7D-01, 9.6D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.324213 7 Cl pz 195 0.235219 7 Cl pz
125 -0.200775 5 C pz 38 0.198180 2 C pz
183 -0.197588 7 Cl pz 42 0.176037 2 C pz
129 -0.167217 5 C pz 189 0.151932 7 Cl pz
96 -0.145284 4 C pz 34 0.131061 2 C pz
Vector 41 Occ=0.000000D+00 E=-7.828172D-02
MO Center= 2.5D-01, 4.5D-01, -3.6D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.388087 3 C pz 162 0.288656 6 C pz
158 0.278735 6 C pz 71 0.251688 3 C pz
46 -0.228066 2 C pz 224 0.209911 8 C pz
154 0.202604 6 C pz 67 0.193809 3 C pz
104 -0.189311 4 C pz 42 -0.181953 2 C pz
Vector 42 Occ=0.000000D+00 E=-5.173451D-02
MO Center= -6.1D-01, 4.8D-01, 4.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -0.438047 2 C pz 17 0.424901 1 C pz
133 -0.384498 5 C pz 104 0.335013 4 C pz
13 0.317003 1 C pz 129 -0.315903 5 C pz
42 -0.296997 2 C pz 100 0.297974 4 C pz
341 -0.240358 15 H s 283 0.228734 10 O s
Vector 43 Occ=0.000000D+00 E=-2.693095D-02
MO Center= 9.5D-02, 2.7D+00, 4.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 -1.545556 11 H s 225 1.476121 8 C s
312 -1.359879 12 H s 43 1.211611 2 C s
132 1.197311 5 C py 73 -1.092011 3 C px
15 -1.082132 1 C px 72 -0.922163 3 C s
130 0.877169 5 C s 196 0.807032 7 Cl s
Vector 44 Occ=0.000000D+00 E=-6.397880D-03
MO Center= -1.5D+00, 1.2D+00, 3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.535413 5 C s 332 -2.084178 14 H s
196 -1.796067 7 Cl s 302 -1.798074 11 H s
160 -1.451442 6 C px 72 -1.428488 3 C s
45 -1.382856 2 C py 312 1.380263 12 H s
16 1.087861 1 C py 342 0.879084 15 H s
Vector 45 Occ=0.000000D+00 E= 9.472523D-05
MO Center= -2.3D+00, -1.6D+00, 4.1D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 5.873115 7 Cl s 132 4.813869 5 C py
72 -2.639502 3 C s 160 -2.184551 6 C px
131 2.159708 5 C px 225 2.078338 8 C s
332 -2.066642 14 H s 198 1.674727 7 Cl py
16 1.420377 1 C py 73 -1.250296 3 C px
Vector 46 Occ=0.000000D+00 E= 9.076662D-03
MO Center= -5.7D-01, 4.6D-01, 2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.552783 5 C s 14 -3.706189 1 C s
72 -3.216180 3 C s 322 -2.931263 13 H s
132 2.326692 5 C py 225 2.330621 8 C s
302 2.334651 11 H s 102 2.038091 4 C px
312 1.889481 12 H s 103 -1.808777 4 C py
Vector 47 Occ=0.000000D+00 E= 1.882348D-02
MO Center= 4.8D-01, 2.8D-01, -1.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.599010 1 C s 130 -2.334996 5 C s
322 1.204596 13 H s 103 1.111664 4 C py
74 -0.892379 3 C py 162 -0.857461 6 C pz
161 -0.819255 6 C py 132 -0.764505 5 C py
17 0.624985 1 C pz 102 -0.615523 4 C px
Vector 48 Occ=0.000000D+00 E= 2.407212D-02
MO Center= -4.6D-01, 7.4D-01, -3.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.570538 3 C s 14 -7.641375 1 C s
103 -3.991480 4 C py 332 3.877105 14 H s
322 -3.552630 13 H s 132 3.463558 5 C py
160 3.337998 6 C px 312 -2.986023 12 H s
15 -2.721030 1 C px 73 -2.666107 3 C px
Vector 49 Occ=0.000000D+00 E= 3.217103D-02
MO Center= -9.7D-01, 1.4D+00, 3.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 5.057094 11 H s 312 -4.417613 12 H s
16 -3.479886 1 C py 332 -3.463250 14 H s
15 2.844763 1 C px 45 2.585418 2 C py
103 2.418607 4 C py 160 -2.411376 6 C px
322 2.307983 13 H s 132 -2.062798 5 C py
Vector 50 Occ=0.000000D+00 E= 4.180833D-02
MO Center= -3.2D-01, -1.9D-01, -5.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.117770 3 C s 130 -6.060856 5 C s
102 -2.630521 4 C px 132 2.592661 5 C py
15 -2.569020 1 C px 14 -2.302604 1 C s
196 2.228057 7 Cl s 161 -2.113346 6 C py
322 1.711298 13 H s 73 -1.506081 3 C px
Vector 51 Occ=0.000000D+00 E= 4.596030D-02
MO Center= 1.2D-01, 4.9D-01, 4.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.867173 7 Cl s 312 -4.017557 12 H s
132 3.624540 5 C py 130 -3.424637 5 C s
45 2.688554 2 C py 131 2.411364 5 C px
322 1.951194 13 H s 159 -1.752724 6 C s
302 1.737076 11 H s 225 1.565286 8 C s
Vector 52 Occ=0.000000D+00 E= 6.158209D-02
MO Center= -4.4D-01, -7.0D-02, -3.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.701382 3 C s 312 -3.534720 12 H s
196 -2.962082 7 Cl s 16 -2.822845 1 C py
130 -2.808124 5 C s 45 2.743328 2 C py
302 2.699772 11 H s 132 -2.595148 5 C py
342 2.166149 15 H s 14 -2.102862 1 C s
Vector 53 Occ=0.000000D+00 E= 7.189466D-02
MO Center= 5.5D-01, 8.9D-01, 2.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.106964 3 C s 225 -7.376668 8 C s
132 -5.740344 5 C py 196 -5.579396 7 Cl s
159 4.757912 6 C s 131 -3.764246 5 C px
130 -3.089616 5 C s 302 2.724956 11 H s
226 2.620953 8 C px 74 -2.131493 3 C py
Vector 54 Occ=0.000000D+00 E= 7.357556D-02
MO Center= 2.3D-01, 2.2D-01, 3.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.373359 3 C s 225 -7.262347 8 C s
159 6.413112 6 C s 196 -5.363494 7 Cl s
14 -4.829103 1 C s 132 -3.857569 5 C py
131 -3.494752 5 C px 43 -3.064875 2 C s
226 3.009025 8 C px 15 2.882533 1 C px
Vector 55 Occ=0.000000D+00 E= 7.856249D-02
MO Center= -2.8D-01, -2.0D-01, 4.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.070883 3 C s 225 -10.115474 8 C s
159 9.696450 6 C s 43 -7.674089 2 C s
130 -6.240071 5 C s 73 6.174038 3 C px
16 5.153792 1 C py 102 -4.415462 4 C px
132 4.064998 5 C py 15 3.847673 1 C px
Vector 56 Occ=0.000000D+00 E= 8.383612D-02
MO Center= 1.6D-01, 1.4D+00, 3.2D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 12.513717 8 C s 72 -10.146905 3 C s
43 9.758696 2 C s 14 9.648354 1 C s
159 -8.272345 6 C s 161 -7.347910 6 C py
15 -4.816564 1 C px 312 -4.481751 12 H s
16 -4.092555 1 C py 73 -3.951831 3 C px
Vector 57 Occ=0.000000D+00 E= 9.376800D-02
MO Center= 4.2D-01, 1.8D-01, -2.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -15.069389 5 C s 72 13.793915 3 C s
225 -13.386098 8 C s 159 8.943904 6 C s
14 6.516529 1 C s 73 5.576242 3 C px
312 -5.320364 12 H s 44 4.807390 2 C px
102 -4.694360 4 C px 45 4.373978 2 C py
Vector 58 Occ=0.000000D+00 E= 9.757841D-02
MO Center= 6.1D-03, 8.2D-01, -9.9D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 10.068602 8 C s 72 -8.380175 3 C s
159 -7.739352 6 C s 226 -5.022903 8 C px
16 -4.711930 1 C py 302 4.704795 11 H s
44 -4.336718 2 C px 131 3.937388 5 C px
161 -3.210917 6 C py 101 -3.051626 4 C s
Vector 59 Occ=0.000000D+00 E= 1.015214D-01
MO Center= -1.7D+00, 1.9D+00, 1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 -8.085442 11 H s 16 7.392813 1 C py
130 6.042404 5 C s 132 6.031482 5 C py
14 -5.780619 1 C s 225 5.728951 8 C s
74 5.085319 3 C py 73 -4.985154 3 C px
15 -4.682463 1 C px 44 -4.076377 2 C px
Vector 60 Occ=0.000000D+00 E= 1.102946D-01
MO Center= -4.4D-01, 1.4D+00, -1.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.997185 3 C s 130 -19.282861 5 C s
225 -8.475214 8 C s 312 -8.429357 12 H s
196 7.838221 7 Cl s 45 7.316700 2 C py
160 6.619355 6 C px 132 5.828301 5 C py
332 5.245195 14 H s 102 -5.105449 4 C px
Vector 61 Occ=0.000000D+00 E= 1.117753D-01
MO Center= -8.3D-01, -1.3D-01, -6.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.651393 3 C s 130 -12.906521 5 C s
225 -9.046480 8 C s 159 5.569687 6 C s
160 4.819384 6 C px 332 4.533460 14 H s
226 3.272203 8 C px 103 -3.060758 4 C py
73 2.873350 3 C px 43 -2.615508 2 C s
Vector 62 Occ=0.000000D+00 E= 1.184036D-01
MO Center= -6.8D-01, 2.5D-02, 1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.219139 1 C s 225 -4.095549 8 C s
196 -3.747660 7 Cl s 132 -3.535504 5 C py
159 3.127844 6 C s 162 2.915340 6 C pz
73 2.756544 3 C px 15 2.441523 1 C px
44 2.272728 2 C px 72 -2.283099 3 C s
Vector 63 Occ=0.000000D+00 E= 1.212659D-01
MO Center= -2.4D+00, -1.5D-02, -3.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 33.583865 1 C s 72 -20.937850 3 C s
130 -15.330288 5 C s 131 11.451333 5 C px
160 -10.789190 6 C px 161 -9.822769 6 C py
332 -9.530004 14 H s 44 8.823977 2 C px
15 7.680908 1 C px 196 7.457851 7 Cl s
Vector 64 Occ=0.000000D+00 E= 1.224520D-01
MO Center= -2.4D-01, -5.3D-01, -8.4D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.099523 3 C s 196 7.739004 7 Cl s
14 -7.327071 1 C s 132 7.123595 5 C py
225 6.887636 8 C s 130 -5.855441 5 C s
44 -5.619660 2 C px 159 -5.007284 6 C s
103 -4.478519 4 C py 73 -3.959554 3 C px
Vector 65 Occ=0.000000D+00 E= 1.250765D-01
MO Center= -7.4D-01, -3.9D-01, -5.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.313838 5 C s 225 5.017055 8 C s
14 -4.567738 1 C s 72 -4.025961 3 C s
160 -4.016279 6 C px 159 -2.417232 6 C s
332 -2.345763 14 H s 75 -2.215723 3 C pz
44 -2.157713 2 C px 228 1.856668 8 C pz
Vector 66 Occ=0.000000D+00 E= 1.279782D-01
MO Center= -4.7D-01, -3.9D-01, 3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 5.351355 4 C py 14 -4.656202 1 C s
130 4.071164 5 C s 322 3.632814 13 H s
225 -3.247457 8 C s 75 3.043561 3 C pz
161 2.923780 6 C py 196 -2.874063 7 Cl s
43 -2.699989 2 C s 132 -2.702213 5 C py
Vector 67 Occ=0.000000D+00 E= 1.325418D-01
MO Center= 4.1D-01, -1.2D+00, -8.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.588683 1 C s 103 11.788350 4 C py
72 -11.484792 3 C s 322 11.035118 13 H s
130 -10.641317 5 C s 132 -7.996847 5 C py
225 -6.518993 8 C s 44 5.989752 2 C px
73 5.983527 3 C px 74 -5.983789 3 C py
Vector 68 Occ=0.000000D+00 E= 1.468611D-01
MO Center= 5.8D-01, 6.1D-01, -2.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.926511 5 C s 312 9.066867 12 H s
16 8.177642 1 C py 45 -7.692460 2 C py
43 -7.259018 2 C s 161 6.902116 6 C py
302 -5.866353 11 H s 14 -5.104078 1 C s
72 -4.940969 3 C s 227 4.885163 8 C py
Vector 69 Occ=0.000000D+00 E= 1.562039D-01
MO Center= -1.3D-01, 4.7D-01, 8.4D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.316035 5 C s 72 -21.139387 3 C s
15 10.364782 1 C px 103 7.899320 4 C py
161 7.395355 6 C py 196 -6.918823 7 Cl s
302 5.599252 11 H s 160 -5.499084 6 C px
73 4.841799 3 C px 102 4.836890 4 C px
Vector 70 Occ=0.000000D+00 E= 1.594705D-01
MO Center= -3.6D-01, 1.5D-01, 1.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.848007 3 C s 225 -15.383396 8 C s
159 11.872551 6 C s 14 -9.332756 1 C s
161 8.962616 6 C py 15 8.440726 1 C px
43 -5.629018 2 C s 302 5.350211 11 H s
226 5.182473 8 C px 312 -4.481187 12 H s
Vector 71 Occ=0.000000D+00 E= 1.630381D-01
MO Center= -1.2D-01, 1.1D+00, 2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.488163 5 C s 16 14.351724 1 C py
14 -12.483383 1 C s 43 -10.158909 2 C s
45 -9.175581 2 C py 161 9.113010 6 C py
159 8.514136 6 C s 102 7.990861 4 C px
225 -7.237786 8 C s 302 -6.261121 11 H s
Vector 72 Occ=0.000000D+00 E= 1.714945D-01
MO Center= -7.0D-01, 1.5D-01, -1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -27.172898 5 C s 14 25.861335 1 C s
225 -17.112143 8 C s 159 11.517278 6 C s
161 -11.411969 6 C py 44 10.422780 2 C px
73 8.022416 3 C px 131 7.805883 5 C px
196 7.099295 7 Cl s 43 -6.139375 2 C s
Vector 73 Occ=0.000000D+00 E= 1.772764D-01
MO Center= -1.9D-01, 7.3D-01, -4.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 34.061022 5 C s 72 -18.508229 3 C s
161 11.557845 6 C py 14 -10.643172 1 C s
102 10.283164 4 C px 15 9.879824 1 C px
16 7.595783 1 C py 75 6.903824 3 C pz
46 -5.944362 2 C pz 159 5.812341 6 C s
Vector 74 Occ=0.000000D+00 E= 1.814288D-01
MO Center= -3.9D-01, -4.5D-02, 1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.437265 5 C s 72 -19.255604 3 C s
133 7.589879 5 C pz 161 7.483832 6 C py
102 7.035516 4 C px 14 -6.028206 1 C s
16 5.250623 1 C py 15 4.864557 1 C px
162 -4.735656 6 C pz 74 4.681995 3 C py
Vector 75 Occ=0.000000D+00 E= 1.930594D-01
MO Center= -3.0D-01, 1.2D+00, 2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 53.715444 3 C s 14 -38.273012 1 C s
130 -18.301736 5 C s 44 -15.339625 2 C px
102 -14.084800 4 C px 132 13.891672 5 C py
103 -12.135090 4 C py 45 9.710446 2 C py
196 9.664325 7 Cl s 15 -6.489352 1 C px
Vector 76 Occ=0.000000D+00 E= 1.981063D-01
MO Center= -3.3D-02, 4.7D-01, 2.4D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 60.375321 3 C s 14 -35.113357 1 C s
131 -19.514006 5 C px 196 -16.916990 7 Cl s
225 -16.790046 8 C s 130 -12.331212 5 C s
44 -11.304561 2 C px 159 9.683256 6 C s
160 8.957925 6 C px 103 -8.543926 4 C py
Vector 77 Occ=0.000000D+00 E= 2.005428D-01
MO Center= -3.8D-01, 3.0D-01, 4.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 45.378225 1 C s 130 -27.833040 5 C s
132 -24.424732 5 C py 196 -17.376159 7 Cl s
225 -15.928287 8 C s 73 15.264082 3 C px
74 -11.742444 3 C py 161 -10.859407 6 C py
159 9.800898 6 C s 16 -9.248140 1 C py
Vector 78 Occ=0.000000D+00 E= 2.076507D-01
MO Center= 1.2D+00, 7.4D-01, 6.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.854511 1 C s 43 15.066742 2 C s
225 12.760056 8 C s 159 -12.645966 6 C s
161 -12.227444 6 C py 130 -10.723355 5 C s
15 -9.773253 1 C px 16 -9.043720 1 C py
72 -9.058544 3 C s 73 -6.517508 3 C px
Vector 79 Occ=0.000000D+00 E= 2.153397D-01
MO Center= -7.1D-01, 6.8D-01, -5.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 34.805922 3 C s 130 -32.222204 5 C s
15 -24.577815 1 C px 43 24.325365 2 C s
159 -24.355452 6 C s 73 -21.686999 3 C px
225 15.842489 8 C s 161 -13.811052 6 C py
45 13.569753 2 C py 16 -12.735157 1 C py
Vector 80 Occ=0.000000D+00 E= 2.361812D-01
MO Center= 6.0D-01, 1.2D+00, -1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 53.073316 8 C s 72 -47.375125 3 C s
159 -45.283899 6 C s 43 24.107385 2 C s
73 -20.675319 3 C px 16 -16.315889 1 C py
44 -15.892539 2 C px 15 -13.663830 1 C px
130 12.674192 5 C s 226 -12.709250 8 C px
Vector 81 Occ=0.000000D+00 E= 2.436976D-01
MO Center= -7.8D-01, 2.6D-01, 6.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.380439 1 C s 72 -22.783959 3 C s
43 22.426873 2 C s 161 -21.148963 6 C py
196 -20.096930 7 Cl s 225 17.059702 8 C s
159 -14.494094 6 C s 132 -12.821323 5 C py
16 -10.907002 1 C py 15 -10.543868 1 C px
Vector 82 Occ=0.000000D+00 E= 2.469578D-01
MO Center= 5.7D-02, 2.9D-01, -9.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 44.396239 8 C s 130 39.990886 5 C s
159 -34.785485 6 C s 72 -32.928267 3 C s
73 -23.271607 3 C px 43 21.160938 2 C s
14 -18.964695 1 C s 196 -16.745726 7 Cl s
44 -16.121064 2 C px 15 -15.313180 1 C px
Vector 83 Occ=0.000000D+00 E= 2.539235D-01
MO Center= -2.2D-01, 3.2D-01, 2.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 22.485416 8 C s 159 -19.677480 6 C s
130 -15.916580 5 C s 161 -15.805130 6 C py
14 15.193387 1 C s 72 -14.518164 3 C s
43 12.740776 2 C s 15 -12.595715 1 C px
131 10.281970 5 C px 132 7.161263 5 C py
Vector 84 Occ=0.000000D+00 E= 2.611266D-01
MO Center= -1.8D-01, 9.7D-02, -1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 39.548789 5 C s 72 -25.722633 3 C s
15 13.797047 1 C px 161 11.849442 6 C py
102 10.588299 4 C px 14 -9.992487 1 C s
160 -9.179389 6 C px 159 8.837372 6 C s
43 -7.669274 2 C s 16 7.488986 1 C py
Vector 85 Occ=0.000000D+00 E= 2.639541D-01
MO Center= -8.2D-02, 7.3D-01, -3.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 47.333931 3 C s 14 -31.300411 1 C s
130 -16.987965 5 C s 103 -15.272437 4 C py
45 14.896396 2 C py 44 -14.185419 2 C px
15 -13.240815 1 C px 131 -12.169403 5 C px
16 -11.255862 1 C py 43 11.054425 2 C s
Vector 86 Occ=0.000000D+00 E= 2.720732D-01
MO Center= 1.8D+00, 8.6D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -24.390941 8 C s 14 23.456485 1 C s
159 22.660335 6 C s 44 18.014246 2 C px
73 17.978884 3 C px 43 -16.680927 2 C s
72 -16.031989 3 C s 15 15.436843 1 C px
196 10.732675 7 Cl s 131 7.158070 5 C px
Vector 87 Occ=0.000000D+00 E= 2.851103D-01
MO Center= 2.2D+00, 5.4D-02, -7.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.037458 6 C s 15 11.629669 1 C px
225 -11.325692 8 C s 44 9.023165 2 C px
43 -7.478834 2 C s 73 6.620826 3 C px
161 6.524778 6 C py 196 6.539823 7 Cl s
72 -6.477902 3 C s 130 6.093774 5 C s
Vector 88 Occ=0.000000D+00 E= 2.930118D-01
MO Center= 4.1D-01, 7.2D-01, 7.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -50.700694 3 C s 14 47.326204 1 C s
44 16.347247 2 C px 131 14.419472 5 C px
103 13.015235 4 C py 161 -10.394308 6 C py
160 -9.848791 6 C px 102 9.256668 4 C px
74 -9.088395 3 C py 16 -8.241872 1 C py
Vector 89 Occ=0.000000D+00 E= 2.966195D-01
MO Center= 1.7D+00, 1.0D+00, 6.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.629500 1 C py 72 -12.978891 3 C s
45 -11.229636 2 C py 225 -10.703355 8 C s
130 10.436040 5 C s 14 9.713087 1 C s
44 8.682223 2 C px 159 7.942651 6 C s
302 -7.105821 11 H s 43 -6.982683 2 C s
Vector 90 Occ=0.000000D+00 E= 3.054990D-01
MO Center= 2.5D+00, 8.1D-01, -2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.572531 3 C s 130 -15.951249 5 C s
14 -13.253174 1 C s 45 10.042453 2 C py
44 -7.796562 2 C px 131 -7.452681 5 C px
160 7.203873 6 C px 74 -7.066243 3 C py
227 6.488462 8 C py 15 -5.826022 1 C px
Vector 91 Occ=0.000000D+00 E= 3.104420D-01
MO Center= 1.7D+00, 1.5D-01, -2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 21.787332 5 C s 72 -16.957591 3 C s
73 -9.335318 3 C px 16 8.181262 1 C py
102 7.316353 4 C px 45 -5.863266 2 C py
196 -5.078872 7 Cl s 302 -4.650059 11 H s
103 4.228275 4 C py 74 3.987738 3 C py
Vector 92 Occ=0.000000D+00 E= 3.149166D-01
MO Center= -5.1D-03, 2.9D-01, 2.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 22.197332 8 C s 44 -17.338448 2 C px
159 -16.861708 6 C s 43 13.616061 2 C s
14 -13.088618 1 C s 73 -12.007074 3 C px
103 -12.066152 4 C py 196 -11.281886 7 Cl s
160 -7.805167 6 C px 72 7.763574 3 C s
Vector 93 Occ=0.000000D+00 E= 3.236622D-01
MO Center= 7.4D-02, 1.6D-01, -2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 23.286492 5 C s 225 -16.580448 8 C s
72 -14.919103 3 C s 43 -14.139094 2 C s
159 13.866965 6 C s 102 13.254615 4 C px
44 12.925655 2 C px 16 12.398530 1 C py
160 10.843880 6 C px 161 10.358902 6 C py
Vector 94 Occ=0.000000D+00 E= 3.362027D-01
MO Center= 1.4D+00, 1.2D+00, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.420101 3 C s 130 -17.150156 5 C s
159 11.934310 6 C s 73 11.827861 3 C px
225 -11.479729 8 C s 283 -11.019830 10 O s
16 9.086748 1 C py 102 -9.097188 4 C px
132 8.813475 5 C py 160 8.629050 6 C px
Vector 95 Occ=0.000000D+00 E= 3.453042D-01
MO Center= 6.5D-01, -1.0D-01, -3.4D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 28.746521 1 C s 130 -24.973419 5 C s
225 -19.474317 8 C s 73 15.610115 3 C px
159 14.732525 6 C s 102 -13.169306 4 C px
15 11.901766 1 C px 44 11.159020 2 C px
131 10.959130 5 C px 74 -10.070243 3 C py
Vector 96 Occ=0.000000D+00 E= 3.634431D-01
MO Center= 9.8D-01, 2.0D-02, -1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.194629 6 C s 43 -7.355196 2 C s
15 6.758300 1 C px 225 -6.595949 8 C s
73 6.478949 3 C px 161 5.929357 6 C py
283 -5.753483 10 O s 254 5.628515 9 O s
102 -5.583772 4 C px 39 -5.335646 2 C s
Vector 97 Occ=0.000000D+00 E= 3.835701D-01
MO Center= 2.9D-01, -2.6D-01, -4.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.099923 3 C s 130 -18.639937 5 C s
15 -11.519173 1 C px 14 -9.604467 1 C s
102 -8.259117 4 C px 44 -7.851156 2 C px
103 -7.385825 4 C py 43 6.771013 2 C s
73 -5.444410 3 C px 159 -5.385273 6 C s
Vector 98 Occ=0.000000D+00 E= 4.000929D-01
MO Center= -2.9D-01, 7.2D-01, 1.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.643579 1 C s 73 11.683888 3 C px
159 7.506791 6 C s 225 -7.108274 8 C s
132 -6.589992 5 C py 283 -6.526224 10 O s
72 -6.172903 3 C s 15 5.761573 1 C px
39 5.720958 2 C s 44 4.552716 2 C px
Vector 99 Occ=0.000000D+00 E= 4.076674D-01
MO Center= -6.3D-01, -5.1D-01, 6.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.613955 3 C s 130 -15.227530 5 C s
225 -13.525252 8 C s 159 9.473948 6 C s
102 -7.680672 4 C px 73 5.378757 3 C px
39 -4.700097 2 C s 43 -3.997736 2 C s
103 -3.846935 4 C py 227 -3.852203 8 C py
Vector 100 Occ=0.000000D+00 E= 4.145378D-01
MO Center= 1.9D-02, -1.3D-01, -8.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.998558 3 C s 130 -17.995129 5 C s
102 -6.482355 4 C px 16 -4.620848 1 C py
45 4.438817 2 C py 225 -4.296208 8 C s
126 3.989312 5 C s 97 3.586453 4 C s
10 -3.430037 1 C s 68 3.302524 3 C s
Vector 101 Occ=0.000000D+00 E= 4.161961D-01
MO Center= -9.0D-01, -1.1D+00, -2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.017615 5 C s 254 5.024682 9 O s
74 4.889800 3 C py 16 4.667140 1 C py
126 -4.578490 5 C s 102 -4.216717 4 C px
221 -3.609514 8 C s 14 -3.247195 1 C s
132 2.997019 5 C py 39 2.764266 2 C s
Vector 102 Occ=0.000000D+00 E= 4.273591D-01
MO Center= -7.5D-01, -7.7D-02, -1.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -16.679654 3 C s 14 16.236467 1 C s
225 13.185688 8 C s 43 9.934533 2 C s
159 -9.562549 6 C s 161 -8.047593 6 C py
16 -6.375790 1 C py 160 -6.042135 6 C px
97 5.221665 4 C s 332 -4.543479 14 H s
Vector 103 Occ=0.000000D+00 E= 4.378232D-01
MO Center= -5.3D-01, -6.7D-01, -1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.892327 3 C s 159 6.333201 6 C s
102 -5.980356 4 C px 103 -5.251788 4 C py
73 4.885434 3 C px 225 -4.497957 8 C s
196 -4.471795 7 Cl s 227 -3.612445 8 C py
70 3.469500 3 C py 16 3.114505 1 C py
Vector 104 Occ=0.000000D+00 E= 4.416502D-01
MO Center= -1.4D+00, -1.3D+00, -2.5D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.757001 3 C s 130 -4.585981 5 C s
14 -3.029861 1 C s 44 -3.009407 2 C px
254 -2.910462 9 O s 126 2.814412 5 C s
10 2.304023 1 C s 103 -2.250649 4 C py
131 -2.033386 5 C px 45 1.962671 2 C py
Vector 105 Occ=0.000000D+00 E= 4.441131D-01
MO Center= -1.4D+00, -1.3D+00, 1.1D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -10.115188 8 C s 72 9.962324 3 C s
159 9.563287 6 C s 43 -7.690919 2 C s
73 7.227528 3 C px 14 -4.558256 1 C s
161 4.512184 6 C py 15 3.980735 1 C px
103 -3.802156 4 C py 16 3.622133 1 C py
Vector 106 Occ=0.000000D+00 E= 4.551228D-01
MO Center= -7.0D-01, 9.1D-01, 5.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.103476 3 C s 73 -13.796516 3 C px
43 11.664015 2 C s 159 -11.097841 6 C s
14 -10.424119 1 C s 225 7.448941 8 C s
15 -7.404067 1 C px 45 7.120447 2 C py
39 -6.089684 2 C s 130 -6.087484 5 C s
Vector 107 Occ=0.000000D+00 E= 4.635192D-01
MO Center= -6.4D-01, -8.0D-01, 1.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.004926 5 C s 72 -15.479843 3 C s
97 11.198912 4 C s 196 -9.918767 7 Cl s
14 -8.816111 1 C s 132 -8.535107 5 C py
161 8.318206 6 C py 103 7.265878 4 C py
131 -7.203703 5 C px 102 7.158664 4 C px
Vector 108 Occ=0.000000D+00 E= 4.721463D-01
MO Center= -8.7D-01, 1.6D-01, -2.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.233625 3 C s 130 -17.668165 5 C s
225 -9.271427 8 C s 102 -7.793891 4 C px
159 7.640574 6 C s 14 -7.369394 1 C s
155 -6.440465 6 C s 103 -5.779335 4 C py
196 5.532476 7 Cl s 132 5.291388 5 C py
Vector 109 Occ=0.000000D+00 E= 4.832124D-01
MO Center= -1.1D+00, -9.6D-02, 1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 17.668737 5 C s 72 -9.850432 3 C s
132 9.050504 5 C py 14 -7.919063 1 C s
196 7.950482 7 Cl s 15 7.188110 1 C px
10 6.858492 1 C s 161 6.829357 6 C py
159 6.602799 6 C s 43 -6.091412 2 C s
Vector 110 Occ=0.000000D+00 E= 4.887037D-01
MO Center= -4.6D-01, -1.4D-01, 1.1D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.789008 1 C s 130 -5.543788 5 C s
102 -4.987459 4 C px 10 -4.737897 1 C s
73 4.076098 3 C px 321 3.842343 13 H s
97 3.754168 4 C s 99 3.414076 4 C py
40 -3.356850 2 C px 45 -3.354201 2 C py
Vector 111 Occ=0.000000D+00 E= 4.969829D-01
MO Center= 1.8D-01, 6.4D-01, 2.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.126246 3 C s 225 -18.210458 8 C s
159 15.455623 6 C s 221 -14.779369 8 C s
43 -11.628165 2 C s 130 -10.748665 5 C s
73 8.028155 3 C px 16 7.505632 1 C py
39 6.256939 2 C s 102 -6.029783 4 C px
Vector 112 Occ=0.000000D+00 E= 5.033347D-01
MO Center= -6.7D-01, 1.1D+00, 9.1D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.900482 3 C s 130 -17.498072 5 C s
225 -16.201508 8 C s 159 10.097508 6 C s
221 -8.014218 8 C s 131 -6.035769 5 C px
283 5.401831 10 O s 102 -5.236049 4 C px
132 -4.210603 5 C py 14 -4.096442 1 C s
Vector 113 Occ=0.000000D+00 E= 5.182933D-01
MO Center= -1.9D-01, 4.4D-01, 2.5D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.418845 3 C s 130 -16.039947 5 C s
225 -15.967249 8 C s 159 9.843699 6 C s
131 -6.060171 5 C px 68 -4.989708 3 C s
102 -4.798744 4 C px 196 -4.719489 7 Cl s
126 4.577722 5 C s 226 4.508859 8 C px
Vector 114 Occ=0.000000D+00 E= 5.270092D-01
MO Center= -9.5D-01, -8.4D-01, 5.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.202609 3 C s 130 -22.658197 5 C s
196 -20.191178 7 Cl s 132 -17.015098 5 C py
126 12.126872 5 C s 131 -10.194933 5 C px
225 -9.922130 8 C s 43 6.912949 2 C s
16 -6.862778 1 C py 102 -6.358287 4 C px
Vector 115 Occ=0.000000D+00 E= 5.374933D-01
MO Center= 1.7D-01, 9.3D-01, 4.1D-03, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 8.708239 8 C s 196 -7.671113 7 Cl s
159 -7.533732 6 C s 132 -5.737436 5 C py
44 -5.637145 2 C px 43 5.605672 2 C s
72 -5.583745 3 C s 341 5.015240 15 H s
283 -4.077145 10 O s 221 3.723789 8 C s
Vector 116 Occ=0.000000D+00 E= 5.505169D-01
MO Center= 4.5D-02, 3.9D-01, -2.1D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 10.909612 8 C s 72 -9.611926 3 C s
159 -8.230005 6 C s 132 5.367609 5 C py
155 -5.048418 6 C s 196 4.479675 7 Cl s
73 -4.265059 3 C px 43 4.206900 2 C s
97 4.011986 4 C s 221 3.990426 8 C s
Vector 117 Occ=0.000000D+00 E= 5.621549D-01
MO Center= 3.9D-01, 1.8D-01, -6.0D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.952611 3 C s 14 -11.871526 1 C s
68 -10.493496 3 C s 225 -10.390526 8 C s
130 -8.844060 5 C s 159 7.491965 6 C s
39 5.972725 2 C s 43 -5.541653 2 C s
131 -4.552814 5 C px 102 -4.509559 4 C px
Vector 118 Occ=0.000000D+00 E= 5.751231D-01
MO Center= -8.0D-02, 3.0D-01, 1.8D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.547770 3 C s 130 -15.619509 5 C s
10 10.246117 1 C s 15 -9.446016 1 C px
102 -8.619645 4 C px 45 8.307604 2 C py
14 -8.170849 1 C s 159 -7.458372 6 C s
155 -7.343557 6 C s 44 -7.120511 2 C px
Vector 119 Occ=0.000000D+00 E= 5.793970D-01
MO Center= -5.2D-01, 5.7D-01, 1.1D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 5.927449 8 C s 14 -4.805482 1 C s
130 4.436435 5 C s 16 3.504503 1 C py
10 3.458715 1 C s 68 -3.201582 3 C s
102 2.184001 4 C px 132 2.020931 5 C py
161 2.001636 6 C py 254 -1.996297 9 O s
Vector 120 Occ=0.000000D+00 E= 5.877971D-01
MO Center= -1.5D-01, 8.9D-01, 1.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.309213 5 C s 39 -13.739170 2 C s
196 -10.700152 7 Cl s 10 10.296867 1 C s
68 8.486016 3 C s 72 -6.128476 3 C s
14 -5.724231 1 C s 132 -5.652726 5 C py
221 -5.239499 8 C s 161 4.897624 6 C py
Vector 121 Occ=0.000000D+00 E= 5.961788D-01
MO Center= -4.3D-01, 1.3D+00, -2.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 9.790449 1 C py 221 8.283301 8 C s
44 8.174943 2 C px 14 7.710144 1 C s
10 7.223421 1 C s 196 6.909786 7 Cl s
132 6.515564 5 C py 72 -6.396654 3 C s
301 -5.999479 11 H s 302 -5.004749 11 H s
Vector 122 Occ=0.000000D+00 E= 6.027731D-01
MO Center= -2.0D-01, 1.1D+00, -3.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.978518 3 C s 14 -22.575155 1 C s
225 -10.431901 8 C s 161 10.026426 6 C py
159 9.463037 6 C s 10 9.145404 1 C s
131 -7.647590 5 C px 43 -7.007724 2 C s
155 -6.579912 6 C s 39 -5.105692 2 C s
Vector 123 Occ=0.000000D+00 E= 6.111282D-01
MO Center= -8.5D-01, 8.2D-01, 3.6D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.466644 5 C s 14 -10.118589 1 C s
16 8.519460 1 C py 43 -6.825706 2 C s
155 -6.746189 6 C s 45 -6.412043 2 C py
72 -6.309111 3 C s 132 6.102873 5 C py
39 5.794205 2 C s 15 5.459873 1 C px
Vector 124 Occ=0.000000D+00 E= 6.187145D-01
MO Center= -4.0D-02, 3.7D-01, 1.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.431044 3 C s 159 7.683989 6 C s
225 -7.627272 8 C s 155 -7.270970 6 C s
39 6.389775 2 C s 73 5.489739 3 C px
102 -5.459215 4 C px 16 5.037036 1 C py
126 4.881850 5 C s 97 -4.694862 4 C s
Vector 125 Occ=0.000000D+00 E= 6.290873D-01
MO Center= 6.1D-01, 1.0D+00, -3.7D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 10.437342 1 C px 225 -9.264858 8 C s
159 8.946138 6 C s 43 -7.482513 2 C s
73 7.203299 3 C px 45 -5.859603 2 C py
221 -5.837965 8 C s 126 5.548227 5 C s
72 -5.390578 3 C s 14 5.087394 1 C s
Vector 126 Occ=0.000000D+00 E= 6.342401D-01
MO Center= -6.8D-01, -3.2D-01, 5.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 17.938700 7 Cl s 130 16.736793 5 C s
132 14.201381 5 C py 14 -12.202314 1 C s
72 -12.021649 3 C s 43 -9.883151 2 C s
161 8.828275 6 C py 221 8.673517 8 C s
16 7.322264 1 C py 180 -7.175205 7 Cl s
Vector 127 Occ=0.000000D+00 E= 6.409563D-01
MO Center= -1.0D+00, -4.8D-01, 1.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 20.741611 8 C s 130 20.218997 5 C s
159 -15.620153 6 C s 14 -14.672677 1 C s
126 -13.200894 5 C s 73 -13.031893 3 C px
196 -12.682136 7 Cl s 43 10.452481 2 C s
155 10.080698 6 C s 72 -9.738652 3 C s
Vector 128 Occ=0.000000D+00 E= 6.461773D-01
MO Center= -7.8D-01, 4.4D-01, 1.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.350270 3 C s 196 -5.933706 7 Cl s
130 -5.744923 5 C s 225 -5.005632 8 C s
102 -4.463594 4 C px 14 -4.296011 1 C s
68 -4.159323 3 C s 159 4.019141 6 C s
221 3.946545 8 C s 132 -3.373925 5 C py
Vector 129 Occ=0.000000D+00 E= 6.510801D-01
MO Center= -1.1D+00, 5.0D-01, -3.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 41.068797 3 C s 14 -21.373800 1 C s
130 -14.655278 5 C s 160 14.044487 6 C px
225 -11.104575 8 C s 45 9.795204 2 C py
131 -9.759622 5 C px 155 -9.342518 6 C s
103 -7.763721 4 C py 68 -7.290053 3 C s
Vector 130 Occ=0.000000D+00 E= 6.623031D-01
MO Center= -5.4D-01, 7.4D-01, -6.4D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 20.919856 8 C s 159 -18.119331 6 C s
73 -13.487316 3 C px 72 -13.025787 3 C s
43 10.562356 2 C s 15 -9.562075 1 C px
130 7.416580 5 C s 44 -6.947843 2 C px
155 6.572848 6 C s 161 -5.886009 6 C py
Vector 131 Occ=0.000000D+00 E= 6.669261D-01
MO Center= -1.6D-01, -4.9D-01, -7.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 34.974830 1 C s 72 -22.711100 3 C s
103 15.482426 4 C py 130 -14.091171 5 C s
132 -12.164701 5 C py 16 -10.902938 1 C py
74 -10.842692 3 C py 131 10.006097 5 C px
160 -9.397616 6 C px 161 -8.702732 6 C py
Vector 132 Occ=0.000000D+00 E= 6.841171D-01
MO Center= 3.6D-01, 2.8D-01, 4.2D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 9.157883 8 C s 97 8.912009 4 C s
10 -7.568236 1 C s 72 5.477623 3 C s
155 -4.758849 6 C s 160 4.581541 6 C px
196 -4.597349 7 Cl s 103 -4.326448 4 C py
73 3.848518 3 C px 225 -3.843011 8 C s
Vector 133 Occ=0.000000D+00 E= 6.847041D-01
MO Center= -2.9D-01, 4.6D-01, -3.5D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.864710 5 C s 196 -10.189684 7 Cl s
225 8.914433 8 C s 45 -8.210310 2 C py
221 7.616982 8 C s 159 -7.203198 6 C s
68 -6.691379 3 C s 72 -6.643684 3 C s
43 6.034110 2 C s 102 5.790481 4 C px
Vector 134 Occ=0.000000D+00 E= 7.030420D-01
MO Center= 1.4D-01, 2.3D-01, -7.0D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.694352 1 C s 225 -7.923963 8 C s
44 7.300282 2 C px 221 -6.642168 8 C s
72 -6.039408 3 C s 159 5.979477 6 C s
254 5.947268 9 O s 68 5.534193 3 C s
126 -5.035367 5 C s 39 -4.237359 2 C s
Vector 135 Occ=0.000000D+00 E= 7.239353D-01
MO Center= 1.4D-01, 3.5D-01, -3.8D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.304532 3 C s 14 -10.968888 1 C s
97 9.914591 4 C s 225 9.423211 8 C s
44 -8.143433 2 C px 15 -7.508006 1 C px
159 -6.928730 6 C s 196 -6.496986 7 Cl s
68 -6.121766 3 C s 155 6.087087 6 C s
Vector 136 Occ=0.000000D+00 E= 7.257847D-01
MO Center= 5.2D-01, 5.2D-01, -9.7D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.569441 3 C s 39 8.915616 2 C s
130 -8.522379 5 C s 69 7.046371 3 C px
222 6.928271 8 C px 221 -5.628078 8 C s
68 5.474649 3 C s 196 3.499569 7 Cl s
41 -3.138209 2 C py 45 2.903675 2 C py
Vector 137 Occ=0.000000D+00 E= 7.348689D-01
MO Center= -2.5D-01, 2.7D-01, -2.1D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.080520 1 C s 126 8.182669 5 C s
97 -7.574568 4 C s 130 -6.468787 5 C s
72 -5.995140 3 C s 16 -5.717805 1 C py
68 5.237683 3 C s 155 -5.210337 6 C s
74 -5.087243 3 C py 223 -3.926242 8 C py
Vector 138 Occ=0.000000D+00 E= 7.443172D-01
MO Center= -5.8D-01, 6.3D-01, 4.8D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.304567 5 C s 97 -10.935234 4 C s
225 9.474968 8 C s 16 -9.010406 1 C py
43 8.095733 2 C s 159 -8.030320 6 C s
155 -7.605979 6 C s 39 -7.392450 2 C s
68 7.137487 3 C s 10 6.626742 1 C s
Vector 139 Occ=0.000000D+00 E= 7.685845D-01
MO Center= -5.7D-01, 1.0D-01, -4.8D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.880927 5 C s 10 6.805383 1 C s
68 6.359814 3 C s 155 -5.766926 6 C s
97 -4.953314 4 C s 39 -4.314577 2 C s
221 -3.884861 8 C s 72 3.321935 3 C s
14 -3.026373 1 C s 160 -2.963217 6 C px
Vector 140 Occ=0.000000D+00 E= 7.798902D-01
MO Center= 1.3D-01, 5.6D-01, 1.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.313365 1 C s 130 -11.383983 5 C s
70 -9.839597 3 C py 39 8.903266 2 C s
157 6.842882 6 C py 127 -5.835722 5 C px
99 -5.772483 4 C py 97 -5.741348 4 C s
161 -5.742801 6 C py 72 -5.673527 3 C s
Vector 141 Occ=0.000000D+00 E= 8.005870D-01
MO Center= -1.2D-01, 3.5D-01, -8.6D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.364986 3 C s 225 7.887177 8 C s
159 -7.814838 6 C s 43 6.845106 2 C s
221 -6.436137 8 C s 39 -6.159508 2 C s
44 -6.000126 2 C px 15 -5.939559 1 C px
130 -5.833013 5 C s 73 -5.711955 3 C px
Vector 142 Occ=0.000000D+00 E= 8.282248D-01
MO Center= 6.2D-01, 1.0D+00, 2.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.040741 3 C s 39 6.965557 2 C s
10 -6.270544 1 C s 97 -5.718209 4 C s
223 4.786045 8 C py 40 -4.387544 2 C px
283 -3.770912 10 O s 11 -3.592548 1 C px
250 3.381625 9 O s 221 -3.208443 8 C s
Vector 143 Occ=0.000000D+00 E= 8.401105D-01
MO Center= 4.5D-01, 6.6D-01, 8.0D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 7.766548 3 C py 68 7.447733 3 C s
39 -6.789387 2 C s 98 5.769124 4 C px
127 4.765380 5 C px 40 -4.520704 2 C px
128 -3.397930 5 C py 157 -3.387875 6 C py
41 2.831896 2 C py 126 2.667871 5 C s
Vector 144 Occ=0.000000D+00 E= 8.562880D-01
MO Center= 6.6D-02, 4.5D-01, 1.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.538841 3 C s 72 10.193739 3 C s
221 -6.387286 8 C s 283 5.248072 10 O s
97 -4.934639 4 C s 130 -4.928903 5 C s
196 -4.760500 7 Cl s 156 3.960053 6 C px
70 -3.924668 3 C py 132 -3.916041 5 C py
Vector 145 Occ=0.000000D+00 E= 8.762839D-01
MO Center= 5.1D-01, 5.3D-01, 1.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 8.748570 3 C py 223 -6.491061 8 C py
40 -5.914784 2 C px 39 -5.782846 2 C s
69 -5.137594 3 C px 68 5.050018 3 C s
127 4.855318 5 C px 130 4.643379 5 C s
155 4.451229 6 C s 283 4.465819 10 O s
Vector 146 Occ=0.000000D+00 E= 8.860529D-01
MO Center= -5.6D-02, 3.6D-01, -1.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.057920 3 C s 97 -8.794238 4 C s
225 -8.595267 8 C s 159 7.984940 6 C s
70 -6.567479 3 C py 99 -5.057641 4 C py
72 4.520015 3 C s 44 4.322089 2 C px
223 4.061031 8 C py 73 3.713037 3 C px
Vector 147 Occ=0.000000D+00 E= 9.045862D-01
MO Center= -5.5D-01, -3.0D-01, 8.0D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 -8.640015 5 C px 97 8.373225 4 C s
155 -7.152228 6 C s 159 4.820696 6 C s
225 -4.577829 8 C s 180 -4.549265 7 Cl s
15 3.276839 1 C px 43 -3.227417 2 C s
73 3.036082 3 C px 40 -3.018330 2 C px
Vector 148 Occ=0.000000D+00 E= 9.166058D-01
MO Center= -9.6D-01, -4.8D-01, 8.0D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 8.160611 7 Cl s 225 -6.869369 8 C s
39 -6.336479 2 C s 159 5.812682 6 C s
155 -5.333873 6 C s 72 4.273446 3 C s
41 3.939178 2 C py 126 3.847540 5 C s
70 3.699625 3 C py 14 3.501486 1 C s
Vector 149 Occ=0.000000D+00 E= 9.500370D-01
MO Center= 2.8D-01, 2.5D-01, 9.7D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.511501 4 C s 70 6.977912 3 C py
221 5.131140 8 C s 39 -4.730932 2 C s
128 4.115752 5 C py 180 4.048459 7 Cl s
127 -3.819474 5 C px 69 -3.027909 3 C px
254 -2.563379 9 O s 223 -2.538395 8 C py
Vector 150 Occ=0.000000D+00 E= 9.581245D-01
MO Center= 3.6D-01, 2.7D-01, -7.9D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.589123 4 C s 70 9.017637 3 C py
72 7.561754 3 C s 221 -6.168152 8 C s
283 5.946687 10 O s 130 -5.359564 5 C s
126 -5.134558 5 C s 10 -4.614117 1 C s
223 -4.502315 8 C py 68 -4.463950 3 C s
Vector 151 Occ=0.000000D+00 E= 9.829086D-01
MO Center= -7.5D-01, 5.6D-01, -1.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.944552 4 C s 39 -8.539196 2 C s
10 6.223774 1 C s 70 5.468365 3 C py
155 -5.452423 6 C s 130 -5.415408 5 C s
127 -4.825185 5 C px 99 4.612947 4 C py
12 -4.407257 1 C py 41 3.544093 2 C py
Vector 152 Occ=0.000000D+00 E= 9.878454D-01
MO Center= 5.5D-01, 6.2D-01, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.509381 2 C s 180 5.849389 7 Cl s
128 5.738402 5 C py 130 5.262244 5 C s
97 -4.457964 4 C s 222 -4.213117 8 C px
250 3.970571 9 O s 99 -3.747260 4 C py
225 3.547557 8 C s 72 -3.094685 3 C s
Vector 153 Occ=0.000000D+00 E= 1.005462D+00
MO Center= -1.1D-02, 5.8D-01, 2.0D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.843430 1 C s 39 -8.621509 2 C s
155 -8.246972 6 C s 97 5.286034 4 C s
68 4.981823 3 C s 14 4.868935 1 C s
12 -4.577068 1 C py 127 -4.564566 5 C px
130 -4.459570 5 C s 41 3.963929 2 C py
Vector 154 Occ=0.000000D+00 E= 1.015747D+00
MO Center= 1.1D+00, 9.0D-01, 1.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -3.854932 6 C s 69 3.774636 3 C px
128 3.465320 5 C py 283 -3.469180 10 O s
10 3.334083 1 C s 156 -3.004590 6 C px
159 2.975330 6 C s 180 2.475320 7 Cl s
126 2.457647 5 C s 73 2.295478 3 C px
Vector 155 Occ=0.000000D+00 E= 1.029401D+00
MO Center= -2.3D-01, 6.5D-01, -6.8D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.055081 1 C s 14 4.799914 1 C s
127 -3.898219 5 C px 97 3.770398 4 C s
132 -3.610532 5 C py 196 -3.506043 7 Cl s
155 -3.132315 6 C s 68 2.902250 3 C s
98 -2.908829 4 C px 12 -2.854955 1 C py
Vector 156 Occ=0.000000D+00 E= 1.046921D+00
MO Center= -3.7D-02, 5.8D-01, 1.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.489427 6 C s 221 6.796218 8 C s
69 -6.736267 3 C px 130 5.136711 5 C s
97 -4.778268 4 C s 156 4.276543 6 C px
10 -3.620992 1 C s 102 3.511649 4 C px
128 -3.451847 5 C py 98 2.788623 4 C px
Vector 157 Occ=0.000000D+00 E= 1.052653D+00
MO Center= -5.1D-02, 3.4D-01, -9.4D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 9.249040 8 C s 69 -8.043538 3 C px
155 5.383994 6 C s 97 -4.401673 4 C s
98 3.451854 4 C px 225 3.233773 8 C s
128 -3.211438 5 C py 222 -2.900326 8 C px
156 2.847236 6 C px 159 -2.842877 6 C s
Vector 158 Occ=0.000000D+00 E= 1.073062D+00
MO Center= 1.1D+00, 7.9D-01, 1.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 8.014322 10 O s 250 4.579981 9 O s
283 -4.347847 10 O s 73 4.323961 3 C px
221 -4.029121 8 C s 155 3.603722 6 C s
130 -3.123713 5 C s 14 3.084096 1 C s
126 -3.047736 5 C s 68 3.005104 3 C s
Vector 159 Occ=0.000000D+00 E= 1.076221D+00
MO Center= 1.5D+00, 7.8D-01, 3.8D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.712989 2 C s 72 12.447205 3 C s
10 -10.518116 1 C s 14 -8.338033 1 C s
155 8.346611 6 C s 68 -7.224259 3 C s
44 -5.857204 2 C px 41 -5.118811 2 C py
130 -4.369286 5 C s 126 -4.250780 5 C s
Vector 160 Occ=0.000000D+00 E= 1.083340D+00
MO Center= -1.4D-02, 1.3D+00, -3.0D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.085207 3 C s 225 -9.544867 8 C s
39 -8.243399 2 C s 159 7.386240 6 C s
70 6.321921 3 C py 130 -6.031219 5 C s
10 5.599542 1 C s 97 5.598509 4 C s
73 5.324891 3 C px 155 4.212841 6 C s
Vector 161 Occ=0.000000D+00 E= 1.097467D+00
MO Center= 1.2D+00, 8.3D-01, 1.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.522084 3 C s 130 -8.497275 5 C s
68 7.798278 3 C s 97 6.889941 4 C s
39 -6.077523 2 C s 70 5.074325 3 C py
102 -4.865862 4 C px 126 -4.489983 5 C s
127 -4.356761 5 C px 40 -4.299963 2 C px
Vector 162 Occ=0.000000D+00 E= 1.114185D+00
MO Center= 1.1D+00, 2.5D-01, -2.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 18.526923 6 C s 39 16.837323 2 C s
10 -14.435925 1 C s 72 14.481909 3 C s
68 -12.097971 3 C s 130 -12.157763 5 C s
225 -10.559240 8 C s 69 8.527979 3 C px
159 8.447264 6 C s 126 -7.838704 5 C s
Vector 163 Occ=0.000000D+00 E= 1.132043D+00
MO Center= 1.2D+00, 7.8D-01, -3.9D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -8.743600 8 C s 72 8.075677 3 C s
279 -7.322367 10 O s 130 -7.211628 5 C s
159 6.013681 6 C s 126 -5.687584 5 C s
10 -5.275395 1 C s 39 4.579030 2 C s
221 4.051562 8 C s 155 3.365597 6 C s
Vector 164 Occ=0.000000D+00 E= 1.140178D+00
MO Center= 1.1D+00, 5.2D-01, -2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 17.332699 4 C s 126 -12.241477 5 C s
10 -11.064407 1 C s 68 -10.581492 3 C s
72 -8.851634 3 C s 155 7.795452 6 C s
99 5.289542 4 C py 98 -5.214506 4 C px
14 4.757625 1 C s 254 4.723162 9 O s
Vector 165 Occ=0.000000D+00 E= 1.155131D+00
MO Center= 7.4D-01, 6.4D-01, 9.8D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -28.433583 4 C s 10 26.418271 1 C s
126 18.307907 5 C s 39 -17.861256 2 C s
68 17.804501 3 C s 155 -17.661499 6 C s
14 -12.163018 1 C s 69 -9.695138 3 C px
99 -9.471027 4 C py 12 -9.195675 1 C py
Vector 166 Occ=0.000000D+00 E= 1.162756D+00
MO Center= 4.5D-01, 4.8D-01, 1.9D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 33.383891 2 C s 97 30.908544 4 C s
155 30.396633 6 C s 68 -28.966647 3 C s
126 -27.743574 5 C s 10 -26.127095 1 C s
69 20.846426 3 C px 41 -14.326208 2 C py
99 13.911847 4 C py 156 13.296319 6 C px
Vector 167 Occ=0.000000D+00 E= 1.166649D+00
MO Center= 9.6D-01, 1.8D-02, -1.8D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.622225 3 C s 68 -9.096978 3 C s
126 -6.759363 5 C s 130 -6.757236 5 C s
155 6.144558 6 C s 221 5.006658 8 C s
157 -4.109740 6 C py 102 -3.719002 4 C px
14 -3.410068 1 C s 128 -3.342201 5 C py
Vector 168 Occ=0.000000D+00 E= 1.172596D+00
MO Center= 2.8D-01, 6.5D-01, 2.4D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 21.707717 5 C s 39 -17.660198 2 C s
68 14.447349 3 C s 97 -12.644780 4 C s
155 -10.420634 6 C s 10 9.842923 1 C s
98 9.412970 4 C px 127 6.794215 5 C px
156 -6.585797 6 C px 72 6.458009 3 C s
Vector 169 Occ=0.000000D+00 E= 1.192612D+00
MO Center= 3.8D-01, 1.2D-01, -1.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.867092 3 C s 130 -14.530585 5 C s
39 -9.881050 2 C s 221 -9.221135 8 C s
126 8.476439 5 C s 68 8.221757 3 C s
132 -5.345626 5 C py 225 -5.348783 8 C s
250 5.114875 9 O s 41 4.631003 2 C py
Vector 170 Occ=0.000000D+00 E= 1.204140D+00
MO Center= 7.0D-01, 8.0D-01, -1.5D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.173110 3 C s 10 15.149993 1 C s
155 -14.774254 6 C s 221 -11.262026 8 C s
222 7.834086 8 C px 159 6.501935 6 C s
43 -6.402741 2 C s 73 6.368103 3 C px
156 -6.367226 6 C px 69 6.038683 3 C px
Vector 171 Occ=0.000000D+00 E= 1.229047D+00
MO Center= 5.1D-01, 8.7D-01, -9.2D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.105603 3 C s 14 -11.729799 1 C s
225 -10.818327 8 C s 131 -7.395488 5 C px
130 -6.795707 5 C s 10 6.540113 1 C s
159 5.928266 6 C s 221 -4.986942 8 C s
68 -4.291667 3 C s 250 -4.119552 9 O s
Vector 172 Occ=0.000000D+00 E= 1.238572D+00
MO Center= 1.5D+00, 2.2D-01, -1.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.063507 3 C s 126 10.873569 5 C s
155 -9.132993 6 C s 10 7.814710 1 C s
14 -7.819921 1 C s 69 -6.979683 3 C px
130 -6.275436 5 C s 44 -5.676760 2 C px
97 -5.681309 4 C s 98 5.384982 4 C px
Vector 173 Occ=0.000000D+00 E= 1.248914D+00
MO Center= 3.1D-01, 5.8D-01, -1.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.126531 3 C s 130 -10.162860 5 C s
126 9.673111 5 C s 221 -8.219940 8 C s
11 5.897215 1 C px 157 4.867284 6 C py
40 4.542546 2 C px 15 -4.243043 1 C px
43 4.116446 2 C s 98 4.068400 4 C px
Vector 174 Occ=0.000000D+00 E= 1.272957D+00
MO Center= -4.1D-01, 9.5D-01, 1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.594901 3 C s 159 10.689461 6 C s
11 -10.104460 1 C px 40 -9.415532 2 C px
225 -9.099944 8 C s 39 8.464394 2 C s
43 -8.490727 2 C s 15 7.696435 1 C px
130 7.073885 5 C s 155 -6.410657 6 C s
Vector 175 Occ=0.000000D+00 E= 1.286614D+00
MO Center= -4.5D-01, 7.6D-01, 1.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -9.310550 8 C s 39 8.497900 2 C s
10 -7.515565 1 C s 225 -6.820918 8 C s
159 6.475726 6 C s 69 6.438168 3 C px
126 6.356296 5 C s 14 4.800529 1 C s
73 4.268519 3 C px 222 4.192876 8 C px
Vector 176 Occ=0.000000D+00 E= 1.292499D+00
MO Center= -6.8D-01, 5.3D-01, -2.8D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.488555 3 C s 130 -11.533578 5 C s
126 11.144056 5 C s 225 -8.295463 8 C s
68 -4.794903 3 C s 159 4.664395 6 C s
97 -4.436527 4 C s 155 -3.790505 6 C s
102 -3.289822 4 C px 122 -3.174251 5 C s
Vector 177 Occ=0.000000D+00 E= 1.304751D+00
MO Center= 3.9D-01, 6.1D-01, -1.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.105841 3 C s 155 -9.781172 6 C s
221 -9.137399 8 C s 68 -8.353269 3 C s
159 7.348138 6 C s 225 -6.994487 8 C s
39 6.633782 2 C s 130 -6.505439 5 C s
14 -6.383995 1 C s 250 5.994855 9 O s
Vector 178 Occ=0.000000D+00 E= 1.317089D+00
MO Center= -7.7D-01, 1.1D+00, 3.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 14.492422 1 C s 14 -10.274685 1 C s
72 7.452842 3 C s 157 -6.886171 6 C py
97 -4.884130 4 C s 221 -4.681622 8 C s
126 -4.636762 5 C s 12 -4.420293 1 C py
130 3.972405 5 C s 127 3.853983 5 C px
Vector 179 Occ=0.000000D+00 E= 1.333742D+00
MO Center= -3.5D-01, 7.3D-01, 1.7D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 14.626372 3 C s 72 -9.124639 3 C s
10 -8.533750 1 C s 14 6.761780 1 C s
225 5.173629 8 C s 157 5.120953 6 C py
126 4.992900 5 C s 99 -4.491589 4 C py
159 -4.380930 6 C s 97 -4.165187 4 C s
Vector 180 Occ=0.000000D+00 E= 1.341523D+00
MO Center= -7.1D-01, 1.2D-01, -1.4D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.443006 4 C s 126 -10.697189 5 C s
132 -5.225303 5 C py 196 -5.107863 7 Cl s
68 4.564664 3 C s 98 -4.384901 4 C px
127 -4.305860 5 C px 72 4.015538 3 C s
128 -3.743478 5 C py 39 -3.684592 2 C s
Vector 181 Occ=0.000000D+00 E= 1.348042D+00
MO Center= -3.5D-01, 3.7D-01, 1.1D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.376568 4 C s 132 -6.273082 5 C py
196 -5.844037 7 Cl s 68 -3.764839 3 C s
72 3.376939 3 C s 73 3.241349 3 C px
99 3.120518 4 C py 225 -2.909685 8 C s
16 -2.834057 1 C py 131 -2.619320 5 C px
Vector 182 Occ=0.000000D+00 E= 1.351524D+00
MO Center= -4.1D-01, 3.7D-01, 8.9D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 19.094298 5 C s 225 -8.243312 8 C s
72 7.879789 3 C s 97 -7.529719 4 C s
68 -6.735400 3 C s 39 5.316951 2 C s
98 5.113284 4 C px 127 4.773199 5 C px
132 -4.414281 5 C py 130 -4.342174 5 C s
Vector 183 Occ=0.000000D+00 E= 1.367199D+00
MO Center= -2.1D-01, 5.6D-01, 8.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.645559 4 C s 68 -8.205331 3 C s
225 -6.925349 8 C s 159 5.531738 6 C s
127 -4.817915 5 C px 155 -4.723651 6 C s
10 4.387629 1 C s 43 -3.935608 2 C s
73 3.736685 3 C px 126 -3.684304 5 C s
Vector 184 Occ=0.000000D+00 E= 1.387981D+00
MO Center= -1.7D-01, 5.4D-01, -1.5D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -11.341826 3 C s 39 11.185725 2 C s
155 10.220520 6 C s 14 8.852063 1 C s
126 -6.898439 5 C s 221 6.027479 8 C s
69 4.969435 3 C px 103 4.610729 4 C py
97 4.334931 4 C s 72 -4.033916 3 C s
Vector 185 Occ=0.000000D+00 E= 1.395064D+00
MO Center= -4.1D-01, 9.8D-01, -8.4D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 16.460187 4 C s 39 -11.338056 2 C s
155 -9.104426 6 C s 68 -8.506125 3 C s
10 7.376486 1 C s 127 -6.002118 5 C px
221 6.009360 8 C s 69 5.238376 3 C px
11 4.843364 1 C px 15 4.787849 1 C px
Vector 186 Occ=0.000000D+00 E= 1.415761D+00
MO Center= 5.8D-01, 7.2D-01, 1.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 9.700609 2 C px 11 9.249390 1 C px
39 -8.847574 2 C s 70 -8.243021 3 C py
157 8.265800 6 C py 127 -7.966531 5 C px
10 6.831762 1 C s 98 -6.346765 4 C px
221 -5.962180 8 C s 68 5.650001 3 C s
Vector 187 Occ=0.000000D+00 E= 1.424762D+00
MO Center= -3.9D-01, 1.2D+00, 1.5D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 24.040475 6 C s 126 -18.724510 5 C s
10 -16.693817 1 C s 130 12.541667 5 C s
68 -11.945897 3 C s 72 -10.917084 3 C s
97 10.841028 4 C s 156 6.147052 6 C px
12 6.036807 1 C py 225 6.059831 8 C s
Vector 188 Occ=0.000000D+00 E= 1.446187D+00
MO Center= -2.5D-01, 6.6D-01, 1.6D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -20.295996 3 C s 39 19.069097 2 C s
97 17.437654 4 C s 10 -12.992921 1 C s
72 12.879902 3 C s 126 -12.397051 5 C s
130 -8.171258 5 C s 221 7.338882 8 C s
159 6.214986 6 C s 225 -5.889590 8 C s
Vector 189 Occ=0.000000D+00 E= 1.458387D+00
MO Center= 6.4D-01, 4.2D-01, 3.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 20.323356 3 C py 39 -16.202580 2 C s
97 12.863466 4 C s 99 10.310113 4 C py
126 -8.492852 5 C s 41 8.143225 2 C py
40 -8.068362 2 C px 98 8.032565 4 C px
157 -7.708638 6 C py 155 6.892683 6 C s
Vector 190 Occ=0.000000D+00 E= 1.474928D+00
MO Center= 8.9D-01, 4.8D-01, -2.0D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.115420 3 C s 225 -10.002196 8 C s
155 -8.244031 6 C s 159 6.859806 6 C s
130 -6.112498 5 C s 68 -5.770171 3 C s
221 -5.475696 8 C s 43 -4.809045 2 C s
250 -4.379535 9 O s 235 4.236756 8 C dxx
Vector 191 Occ=0.000000D+00 E= 1.504763D+00
MO Center= 3.5D-02, 4.2D-01, 2.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -21.220674 4 C s 68 20.468655 3 C s
126 18.579089 5 C s 39 -17.314393 2 C s
155 -16.542956 6 C s 10 16.410804 1 C s
14 4.840922 1 C s 156 -4.138261 6 C px
128 4.070031 5 C py 196 -3.713211 7 Cl s
Vector 192 Occ=0.000000D+00 E= 1.519072D+00
MO Center= -4.3D-01, 5.8D-01, -1.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -11.114441 6 C s 10 10.991179 1 C s
39 -10.618197 2 C s 126 8.381045 5 C s
97 -8.321493 4 C s 68 7.615837 3 C s
72 7.196827 3 C s 14 -4.407551 1 C s
98 4.377743 4 C px 127 3.627322 5 C px
Vector 193 Occ=0.000000D+00 E= 1.528260D+00
MO Center= -9.2D-01, 9.8D-01, 1.3D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.227736 1 C s 97 -13.749882 4 C s
130 -11.745395 5 C s 72 -11.250171 3 C s
10 -9.705761 1 C s 16 -9.284608 1 C py
103 7.650186 4 C py 74 -7.416431 3 C py
132 -7.037883 5 C py 68 6.583770 3 C s
Vector 194 Occ=0.000000D+00 E= 1.580349D+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
----- ------------ --------------- ----- ------------ ---------------
68 12.233938 3 C s 39 -10.317115 2 C s
14 -8.127073 1 C s 10 7.331502 1 C s
126 5.988522 5 C s 130 5.939076 5 C s
221 -5.570180 8 C s 97 -5.232000 4 C s
99 -4.662823 4 C py 155 -3.830578 6 C s
Vector 195 Occ=0.000000D+00 E= 1.593569D+00
MO Center= 1.1D+00, 1.1D+00, 1.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 8.123521 8 C s 72 -5.821763 3 C s
68 -5.305347 3 C s 130 5.138948 5 C s
283 -4.890792 10 O s 225 4.028248 8 C s
69 3.861115 3 C px 235 -3.728552 8 C dxx
217 -3.613739 8 C s 39 3.520809 2 C s
Vector 196 Occ=0.000000D+00 E= 1.651252D+00
MO Center= 3.2D-01, 5.9D-01, -2.9D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.239577 3 C s 130 -10.331860 5 C s
225 -5.671106 8 C s 70 5.241471 3 C py
160 5.029291 6 C px 45 4.520423 2 C py
102 -3.517684 4 C px 159 3.331503 6 C s
97 3.158013 4 C s 99 2.923261 4 C py
Vector 197 Occ=0.000000D+00 E= 1.659902D+00
MO Center= 5.9D-01, 9.8D-01, -6.2D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.966360 2 C s 10 -6.537461 1 C s
68 -6.002117 3 C s 69 3.829777 3 C px
72 -3.735265 3 C s 155 3.353919 6 C s
41 -3.274572 2 C py 97 3.210807 4 C s
126 -3.079867 5 C s 86 2.431961 3 C dyz
Vector 198 Occ=0.000000D+00 E= 1.671815D+00
MO Center= 5.2D-01, 4.5D-01, -6.6D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.178217 3 C s 130 -10.250575 5 C s
221 -4.417607 8 C s 70 -4.385762 3 C py
40 4.300050 2 C px 45 4.002092 2 C py
98 -3.877091 4 C px 157 3.430280 6 C py
180 3.365999 7 Cl s 15 -3.134642 1 C px
Vector 199 Occ=0.000000D+00 E= 1.696659D+00
MO Center= -3.1D-01, 1.9D-01, -8.4D-05, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.706502 3 C s 14 -9.173273 1 C s
155 -6.866570 6 C s 68 6.447534 3 C s
103 -4.981984 4 C py 225 -4.495208 8 C s
99 -4.443230 4 C py 126 4.234940 5 C s
131 -3.926573 5 C px 161 3.929487 6 C py
Vector 200 Occ=0.000000D+00 E= 1.755315D+00
MO Center= 1.2D+00, 9.5D-01, 1.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.918419 2 C s 68 -6.489290 3 C s
10 -4.521797 1 C s 155 4.473021 6 C s
72 3.570789 3 C s 97 3.529757 4 C s
196 -3.512838 7 Cl s 126 -3.267416 5 C s
41 -2.914921 2 C py 83 2.912330 3 C dxy
Vector 201 Occ=0.000000D+00 E= 1.792969D+00
MO Center= -1.5D+00, -1.7D+00, 3.0D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -14.724224 7 Cl s 180 14.559728 7 Cl s
97 8.883380 4 C s 155 7.717451 6 C s
132 -7.354252 5 C py 126 -7.156352 5 C s
43 5.911421 2 C s 209 -4.921596 7 Cl dyy
206 -4.594988 7 Cl dxx 211 -4.555847 7 Cl dzz
Vector 202 Occ=0.000000D+00 E= 1.827352D+00
MO Center= -3.7D-01, -9.6D-02, 7.5D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.836560 3 C s 14 -3.767648 1 C s
68 -3.634718 3 C s 170 -3.377881 6 C dxy
97 2.927235 4 C s 141 2.717209 5 C dxy
112 2.682744 4 C dxy 127 -2.468413 5 C px
69 2.110691 3 C px 40 2.044670 2 C px
Vector 203 Occ=0.000000D+00 E= 1.868401D+00
MO Center= 2.3D+00, 1.7D-01, -1.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 2.934027 8 C dxx 180 2.598578 7 Cl s
250 -2.561000 9 O s 14 2.199094 1 C s
217 2.178299 8 C s 238 2.103646 8 C dyy
82 -2.068737 3 C dxx 155 2.078457 6 C s
127 2.027046 5 C px 97 -1.780687 4 C s
Vector 204 Occ=0.000000D+00 E= 1.912264D+00
MO Center= 7.5D-02, 5.1D-01, 4.8D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.498927 3 C py 10 5.104950 1 C s
155 -4.651476 6 C s 39 -3.841205 2 C s
97 3.739813 4 C s 12 -3.569399 1 C py
157 -3.474819 6 C py 83 3.364706 3 C dxy
99 2.674858 4 C py 170 2.577789 6 C dxy
Vector 205 Occ=0.000000D+00 E= 1.959534D+00
MO Center= -4.2D-01, 8.2D-01, 4.1D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.182608 2 C s 27 -3.821501 1 C dyy
320 -3.641332 13 H s 10 -3.277540 1 C s
114 3.283413 4 C dyy 225 3.289075 8 C s
169 3.267187 6 C dxx 159 -3.140011 6 C s
11 -3.121722 1 C px 330 -3.069661 14 H s
Vector 206 Occ=0.000000D+00 E= 1.976069D+00
MO Center= -4.9D-01, 4.1D-01, -1.0D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 5.590686 7 Cl s 25 5.007526 1 C dxy
10 4.772744 1 C s 54 4.682851 2 C dxy
14 4.407103 1 C s 180 -4.373844 7 Cl s
72 -4.165204 3 C s 39 -3.453946 2 C s
170 3.176939 6 C dxy 131 2.550433 5 C px
Vector 207 Occ=0.000000D+00 E= 1.987786D+00
MO Center= -7.5D-01, 1.2D-01, -1.3D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.254976 1 C s 196 -5.960737 7 Cl s
155 -5.360419 6 C s 97 -5.333451 4 C s
320 5.171616 13 H s 126 5.026033 5 C s
180 4.960750 7 Cl s 169 -4.744517 6 C dxx
72 4.451353 3 C s 112 4.247268 4 C dxy
Vector 208 Occ=0.000000D+00 E= 2.021434D+00
MO Center= 3.7D-01, -2.5D-02, -4.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 4.428746 5 C dxy 112 4.129216 4 C dxy
72 3.321244 3 C s 111 -3.181228 4 C dxx
320 3.182145 13 H s 85 3.072398 3 C dyy
169 -2.841591 6 C dxx 330 2.800176 14 H s
68 2.639910 3 C s 25 -2.555540 1 C dxy
Vector 209 Occ=0.000000D+00 E= 2.032882D+00
MO Center= 1.7D+00, 7.7D-01, 5.2D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.087290 3 C s 97 -4.199103 4 C s
196 -3.655329 7 Cl s 126 3.356043 5 C s
180 3.334258 7 Cl s 155 -2.769897 6 C s
128 2.605824 5 C py 225 2.453929 8 C s
159 -2.367454 6 C s 43 2.229294 2 C s
Vector 210 Occ=0.000000D+00 E= 2.102229D+00
MO Center= -3.1D-01, 2.6D-01, 7.6D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.417095 5 C s 155 -7.616515 6 C s
10 7.452539 1 C s 97 -6.255622 4 C s
39 -5.871426 2 C s 141 -5.816265 5 C dxy
72 5.444115 3 C s 35 -5.148946 2 C s
156 -5.153754 6 C px 330 -4.880710 14 H s
Vector 211 Occ=0.000000D+00 E= 2.149805D+00
MO Center= 1.4D+00, 6.4D-01, 1.1D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.336670 3 C s 54 5.024887 2 C dxy
82 -4.498043 3 C dxx 310 -4.461394 12 H s
39 -4.080365 2 C s 112 -4.093643 4 C dxy
221 -3.566378 8 C s 320 -3.359357 13 H s
25 3.275695 1 C dxy 56 3.205936 2 C dyy
Vector 212 Occ=0.000000D+00 E= 2.204847D+00
MO Center= 6.7D-01, 4.7D-01, -6.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.726498 3 C s 112 6.250370 4 C dxy
85 -5.582377 3 C dyy 6 -4.907249 1 C s
53 4.316297 2 C dxx 151 4.224324 6 C s
225 -4.059283 8 C s 39 3.975997 2 C s
320 3.935568 13 H s 172 3.905152 6 C dyy
Vector 213 Occ=0.000000D+00 E= 2.255147D+00
MO Center= -1.2D-01, 7.6D-01, 3.6D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 11.257030 1 C dxy 300 10.983292 11 H s
10 9.283843 1 C s 54 8.312766 2 C dxy
310 -8.118546 12 H s 27 -7.615728 1 C dyy
169 7.321539 6 C dxx 330 -7.177091 14 H s
39 -6.981113 2 C s 6 -6.312680 1 C s
Vector 214 Occ=0.000000D+00 E= 2.261294D+00
MO Center= -2.0D+00, -2.3D+00, 2.2D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -2.121624 7 Cl pz 189 1.935840 7 Cl pz
195 1.244112 7 Cl pz 72 0.857824 3 C s
183 -0.755052 7 Cl pz 130 -0.554044 5 C s
199 -0.550965 7 Cl pz 225 -0.522453 8 C s
279 -0.453851 10 O s 221 -0.449834 8 C s
Vector 215 Occ=0.000000D+00 E= 2.289191D+00
MO Center= 2.3D+00, 1.6D+00, 3.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 7.318494 15 H s 279 -4.638107 10 O s
68 -4.256752 3 C s 69 -3.793326 3 C px
222 -3.772686 8 C px 281 -3.629604 10 O py
280 3.258030 10 O px 14 -2.766856 1 C s
73 -2.242503 3 C px 64 2.215736 3 C s
Vector 216 Occ=0.000000D+00 E= 2.347027D+00
MO Center= -1.7D+00, -2.0D+00, 6.8D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 3.196898 10 O s 202 1.619419 7 Cl dxz
72 1.526876 3 C s 25 -1.266736 1 C dxy
280 -1.238437 10 O px 310 1.242260 12 H s
54 -1.126610 2 C dxy 300 -1.126168 11 H s
82 1.100120 3 C dxx 208 -1.068168 7 Cl dxz
Vector 217 Occ=0.000000D+00 E= 2.362534D+00
MO Center= 8.6D-01, 1.8D-01, 6.4D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 10.118000 10 O s 25 -4.255172 1 C dxy
300 -3.996784 11 H s 310 3.961934 12 H s
280 -3.765299 10 O px 54 -3.577956 2 C dxy
217 -3.449755 8 C s 56 -3.224850 2 C dyy
223 -3.205257 8 C py 82 3.165843 3 C dxx
Vector 218 Occ=0.000000D+00 E= 2.393580D+00
MO Center= -2.4D-01, -9.3D-01, 4.6D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 6.861842 10 O s 39 4.212780 2 C s
10 -3.951555 1 C s 310 3.964099 12 H s
56 -3.913291 2 C dyy 236 -3.212619 8 C dxy
14 2.860072 1 C s 35 -2.850492 2 C s
82 2.716113 3 C dxx 54 -2.637905 2 C dxy
Vector 219 Occ=0.000000D+00 E= 2.414811D+00
MO Center= -1.6D+00, -1.9D+00, 6.6D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -5.456573 5 C s 72 5.043451 3 C s
126 -4.622885 5 C s 39 3.113816 2 C s
98 -2.537149 4 C px 236 -2.113388 8 C dxy
102 -1.918146 4 C px 70 -1.899062 3 C py
169 -1.868492 6 C dxx 56 -1.826551 2 C dyy
Vector 220 Occ=0.000000D+00 E= 2.454293D+00
MO Center= 3.1D-01, -9.9D-02, 1.1D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
236 5.812309 8 C dxy 83 5.631446 3 C dxy
10 5.384296 1 C s 300 5.112617 11 H s
25 5.027590 1 C dxy 310 -4.716595 12 H s
56 4.682884 2 C dyy 39 -4.641877 2 C s
35 3.772543 2 C s 27 -3.681941 1 C dyy
Vector 221 Occ=0.000000D+00 E= 2.479803D+00
MO Center= -2.0D+00, -2.3D+00, 1.2D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 1.720373 7 Cl dyz 210 -1.516236 7 Cl dyz
202 0.830031 7 Cl dxz 208 -0.732121 7 Cl dxz
144 -0.611001 5 C dyz 225 0.562167 8 C s
72 -0.554720 3 C s 129 0.478162 5 C pz
159 -0.469464 6 C s 236 0.437961 8 C dxy
Vector 222 Occ=0.000000D+00 E= 2.569884D+00
MO Center= 2.6D+00, -1.5D-01, -3.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 11.681593 9 O s 217 -4.717655 8 C s
223 4.381694 8 C py 252 4.161408 9 O py
39 3.939378 2 C s 225 3.814691 8 C s
251 -3.396315 9 O px 283 -3.132905 10 O s
238 -3.025707 8 C dyy 222 -2.754871 8 C px
Vector 223 Occ=0.000000D+00 E= 2.576438D+00
MO Center= 2.2D+00, 8.8D-01, 1.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.269596 3 C s 14 -4.702303 1 C s
130 -4.216966 5 C s 44 -3.538888 2 C px
221 -3.210283 8 C s 102 -2.347534 4 C px
340 -2.340618 15 H s 196 -2.117656 7 Cl s
131 -1.975522 5 C px 238 1.984341 8 C dyy
Vector 224 Occ=0.000000D+00 E= 2.609678D+00
MO Center= -8.4D-01, 1.1D-01, -1.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.093038 4 C s 126 -3.036350 5 C s
68 -2.076391 3 C s 72 -2.000085 3 C s
250 1.671106 9 O s 10 -1.572942 1 C s
39 1.564141 2 C s 180 1.418726 7 Cl s
196 1.219722 7 Cl s 169 -1.043206 6 C dxx
Vector 225 Occ=0.000000D+00 E= 2.622261D+00
MO Center= -1.5D+00, -1.7D+00, 9.8D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.270240 5 C s 155 -7.284008 6 C s
10 5.685181 1 C s 180 -4.225207 7 Cl s
39 -4.145541 2 C s 97 -3.943965 4 C s
68 3.921687 3 C s 169 3.686806 6 C dxx
330 -3.401463 14 H s 320 -2.740528 13 H s
Vector 226 Occ=0.000000D+00 E= 2.641680D+00
MO Center= -1.5D+00, -1.8D+00, 5.1D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.815995 4 C s 155 -5.898281 6 C s
127 -5.513138 5 C px 39 -3.455438 2 C s
70 3.275371 3 C py 10 3.203097 1 C s
98 -2.504297 4 C px 126 -2.399555 5 C s
112 2.354152 4 C dxy 223 -2.061744 8 C py
Vector 227 Occ=0.000000D+00 E= 2.718334D+00
MO Center= 1.9D+00, 1.4D+00, 2.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.663369 4 C s 279 -2.380510 10 O s
225 2.222755 8 C s 14 -2.197152 1 C s
159 -2.094675 6 C s 44 -2.035680 2 C px
68 -1.850375 3 C s 126 -1.824840 5 C s
235 1.702741 8 C dxx 222 -1.571903 8 C px
Vector 228 Occ=0.000000D+00 E= 2.770080D+00
MO Center= -1.3D+00, 5.3D-01, 1.5D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.235658 1 C pz 125 -1.177900 5 C pz
5 -0.915047 1 C pz 121 0.854826 5 C pz
221 0.793592 8 C s 72 -0.778422 3 C s
173 -0.740286 6 C dyz 133 -0.586101 5 C pz
39 -0.506293 2 C s 129 0.501132 5 C pz
Vector 229 Occ=0.000000D+00 E= 2.788340D+00
MO Center= -1.2D+00, 4.7D-01, 1.4D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.127135 1 C s 154 -1.355901 6 C pz
72 -1.223874 3 C s 150 0.986123 6 C pz
69 0.863500 3 C px 44 0.853933 2 C px
279 0.846533 10 O s 300 0.836813 11 H s
39 0.801166 2 C s 40 -0.792349 2 C px
Vector 230 Occ=0.000000D+00 E= 2.809379D+00
MO Center= -7.1D-01, 5.5D-01, 6.8D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.660241 11 H s 14 3.273628 1 C s
69 2.937351 3 C px 27 -2.481023 1 C dyy
25 2.457066 1 C dxy 130 -2.285890 5 C s
159 2.134715 6 C s 6 -2.089155 1 C s
141 -1.971711 5 C dxy 225 -1.973963 8 C s
Vector 231 Occ=0.000000D+00 E= 2.840688D+00
MO Center= -9.9D-02, 6.5D-01, 1.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 2.400066 11 H s 320 -2.091393 13 H s
159 2.071779 6 C s 69 2.009366 3 C px
97 1.955215 4 C s 112 -1.962026 4 C dxy
221 -1.875474 8 C s 83 -1.668932 3 C dxy
16 1.620257 1 C py 114 1.626278 4 C dyy
Vector 232 Occ=0.000000D+00 E= 2.865258D+00
MO Center= 2.7D-01, 5.8D-01, -2.4D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.159460 3 C s 14 -2.651432 1 C s
97 1.567081 4 C s 221 -1.526353 8 C s
283 1.311977 10 O s 127 -1.208406 5 C px
300 1.041698 11 H s 126 -1.022517 5 C s
320 -1.013125 13 H s 96 0.988756 4 C pz
Vector 233 Occ=0.000000D+00 E= 2.889791D+00
MO Center= -1.3D-01, 1.6D-01, -2.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 2.355664 5 C dxy 310 2.283964 12 H s
180 -2.201531 7 Cl s 191 -1.887799 7 Cl py
169 -1.831029 6 C dxx 143 1.776958 5 C dyy
41 -1.618936 2 C py 330 1.622205 14 H s
128 -1.311277 5 C py 127 -1.225520 5 C px
Vector 234 Occ=0.000000D+00 E= 2.902160D+00
MO Center= 1.9D-01, 1.8D-01, -1.6D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.710944 5 C s 14 -2.954851 1 C s
141 -2.285757 5 C dxy 132 1.865807 5 C py
180 1.854364 7 Cl s 310 -1.781736 12 H s
191 1.694538 7 Cl py 169 1.625841 6 C dxx
161 1.602142 6 C py 16 1.504214 1 C py
Vector 235 Occ=0.000000D+00 E= 2.991846D+00
MO Center= -9.7D-01, 6.8D-01, 2.0D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 5.381925 14 H s 155 5.044487 6 C s
156 4.649140 6 C px 68 3.909192 3 C s
39 -3.649198 2 C s 69 -3.583926 3 C px
41 3.550918 2 C py 169 -2.946705 6 C dxx
310 -2.870253 12 H s 97 -2.815231 4 C s
Vector 236 Occ=0.000000D+00 E= 3.004977D+00
MO Center= -3.4D-01, -1.3D-01, -2.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.652898 4 C s 320 4.348041 13 H s
99 4.232020 4 C py 10 3.710447 1 C s
39 -3.610296 2 C s 126 -3.505183 5 C s
98 -3.141379 4 C px 310 -2.941999 12 H s
93 -2.919691 4 C s 128 -2.854443 5 C py
Vector 237 Occ=0.000000D+00 E= 3.028953D+00
MO Center= -3.6D-01, 4.2D-01, -8.2D-04, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 3.867803 8 C s 130 3.648809 5 C s
72 -3.469720 3 C s 159 -3.355300 6 C s
10 -3.327518 1 C s 73 -2.768661 3 C px
97 -2.658466 4 C s 102 2.397944 4 C px
320 -2.377267 13 H s 14 -2.318289 1 C s
Vector 238 Occ=0.000000D+00 E= 3.048217D+00
MO Center= -4.1D-01, 4.9D-01, 8.8D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -1.609343 10 O s 225 1.587486 8 C s
10 1.571751 1 C s 130 1.572021 5 C s
72 -1.320739 3 C s 221 1.203802 8 C s
320 1.182508 13 H s 155 -1.105681 6 C s
97 1.033520 4 C s 236 0.977283 8 C dxy
Vector 239 Occ=0.000000D+00 E= 3.087604D+00
MO Center= -3.4D-01, 6.2D-01, 5.0D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.750626 6 C s 126 -1.363469 5 C s
68 1.176862 3 C s 156 1.139285 6 C px
10 -1.131717 1 C s 330 1.132614 14 H s
128 -0.952066 5 C py 320 0.944920 13 H s
14 -0.847830 1 C s 11 -0.833302 1 C px
Vector 240 Occ=0.000000D+00 E= 3.123771D+00
MO Center= -6.5D-01, 5.5D-01, 6.3D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 -0.930565 3 C pz 125 -0.914621 5 C pz
38 0.852714 2 C pz 154 0.837200 6 C pz
28 0.800874 1 C dyz 9 -0.764752 1 C pz
96 0.702756 4 C pz 84 0.673858 3 C dxz
57 -0.645091 2 C dyz 171 0.640394 6 C dxz
Vector 241 Occ=0.000000D+00 E= 3.146264D+00
MO Center= 8.5D-01, 6.9D-01, 7.2D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 5.945324 10 O s 126 4.396896 5 C s
39 -4.273215 2 C s 225 3.394100 8 C s
97 -3.191306 4 C s 283 -3.108440 10 O s
68 2.559139 3 C s 10 2.373190 1 C s
159 -2.346434 6 C s 320 -2.333716 13 H s
Vector 242 Occ=0.000000D+00 E= 3.169669D+00
MO Center= 1.8D+00, 5.6D-02, -3.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 8.223021 9 O s 97 -5.784042 4 C s
225 2.931498 8 C s 68 2.894435 3 C s
126 2.843656 5 C s 69 -2.773677 3 C px
279 -2.744577 10 O s 254 -2.656901 9 O s
159 -2.462267 6 C s 267 -2.348035 9 O dyy
Vector 243 Occ=0.000000D+00 E= 3.197175D+00
MO Center= -3.0D-01, 2.8D-01, -1.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.087491 5 C s 97 -3.800216 4 C s
69 -3.034198 3 C px 250 -2.949638 9 O s
99 -2.773370 4 C py 10 2.638669 1 C s
300 -2.606802 11 H s 221 2.505105 8 C s
68 2.213066 3 C s 56 -2.030553 2 C dyy
Vector 244 Occ=0.000000D+00 E= 3.210220D+00
MO Center= 5.6D-01, 6.1D-01, 4.3D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.313711 4 C s 72 -3.905803 3 C s
10 -3.575411 1 C s 279 3.212844 10 O s
225 3.020878 8 C s 39 2.733882 2 C s
283 -2.432851 10 O s 155 2.279383 6 C s
127 -2.152570 5 C px 159 -2.153243 6 C s
Vector 245 Occ=0.000000D+00 E= 3.222128D+00
MO Center= -4.4D-03, 2.6D-01, -3.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.213815 6 C s 130 -4.596868 5 C s
39 4.073252 2 C s 68 -3.264509 3 C s
10 -3.229487 1 C s 72 3.233678 3 C s
97 3.096178 4 C s 250 -2.445720 9 O s
132 -2.408719 5 C py 69 2.050665 3 C px
Vector 246 Occ=0.000000D+00 E= 3.259535D+00
MO Center= -4.5D-04, 5.6D-01, -6.3D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.985907 5 C s 72 -2.686230 3 C s
225 2.441289 8 C s 97 -2.157310 4 C s
10 1.929262 1 C s 159 -1.688403 6 C s
14 -1.576927 1 C s 126 -1.436548 5 C s
279 1.363911 10 O s 157 -1.135715 6 C py
Vector 247 Occ=0.000000D+00 E= 3.286758D+00
MO Center= -1.1D-01, 8.4D-01, 1.8D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.450425 3 C s 10 2.768609 1 C s
97 -2.606759 4 C s 279 1.989578 10 O s
130 1.888729 5 C s 126 -1.665970 5 C s
155 -1.433458 6 C s 310 -1.276274 12 H s
99 -1.225260 4 C py 41 1.197233 2 C py
Vector 248 Occ=0.000000D+00 E= 3.296646D+00
MO Center= -1.7D-01, 2.7D-01, -3.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.319693 1 C s 126 -2.101666 5 C s
279 1.805825 10 O s 130 1.656908 5 C s
97 -1.492753 4 C s 157 -1.409073 6 C py
72 -1.374993 3 C s 250 -1.346993 9 O s
310 -1.138153 12 H s 68 1.001924 3 C s
Vector 249 Occ=0.000000D+00 E= 3.316863D+00
MO Center= -2.5D-01, 4.6D-01, -2.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.115121 1 C s 97 -2.886118 4 C s
68 2.761813 3 C s 72 2.045240 3 C s
221 -1.818975 8 C s 250 -1.812327 9 O s
16 1.628488 1 C py 43 -1.533598 2 C s
225 -1.503205 8 C s 14 -1.433744 1 C s
Vector 250 Occ=0.000000D+00 E= 3.335287D+00
MO Center= -7.1D-01, 5.5D-01, 2.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.653233 4 C s 10 -3.226886 1 C s
39 -2.948808 2 C s 70 2.624528 3 C py
14 2.155321 1 C s 16 -1.829168 1 C py
279 1.557228 10 O s 40 -1.524988 2 C px
170 -1.489118 6 C dxy 127 -1.455300 5 C px
Vector 251 Occ=0.000000D+00 E= 3.341352D+00
MO Center= -7.4D-01, 7.4D-01, 3.2D-04, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -5.985193 3 C s 10 5.864017 1 C s
97 -5.695955 4 C s 130 5.675415 5 C s
155 -4.517899 6 C s 68 3.100191 3 C s
156 -2.947066 6 C px 15 2.504473 1 C px
128 2.278587 5 C py 70 -2.193413 3 C py
Vector 252 Occ=0.000000D+00 E= 3.350982D+00
MO Center= -4.0D-01, 5.3D-01, -9.7D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.379774 1 C s 39 -6.179071 2 C s
72 4.564945 3 C s 68 -4.432079 3 C s
126 4.420905 5 C s 97 -3.975405 4 C s
330 -3.142920 14 H s 11 2.904103 1 C px
40 2.370091 2 C px 6 -2.289265 1 C s
Vector 253 Occ=0.000000D+00 E= 3.367563D+00
MO Center= 2.1D-01, 5.9D-01, -1.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.443861 2 C s 68 -7.302394 3 C s
155 6.186892 6 C s 10 -5.648174 1 C s
72 -5.595540 3 C s 126 -4.235979 5 C s
41 -3.296104 2 C py 97 3.221629 4 C s
12 2.824814 1 C py 99 2.652612 4 C py
Vector 254 Occ=0.000000D+00 E= 3.396516D+00
MO Center= -5.3D-01, 7.4D-01, -1.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.038073 3 C s 39 -2.960062 2 C s
41 2.565726 2 C py 130 -2.566099 5 C s
68 2.413297 3 C s 69 -2.369251 3 C px
160 2.368322 6 C px 330 1.929991 14 H s
70 1.842574 3 C py 156 1.758141 6 C px
Vector 255 Occ=0.000000D+00 E= 3.406796D+00
MO Center= -1.7D-01, 3.0D-01, -6.2D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -8.685214 2 C s 155 -8.599587 6 C s
10 8.487580 1 C s 68 6.821578 3 C s
12 -4.526755 1 C py 156 -4.530726 6 C px
126 4.326838 5 C s 221 -4.108709 8 C s
70 3.734508 3 C py 11 3.024169 1 C px
Vector 256 Occ=0.000000D+00 E= 3.430011D+00
MO Center= 2.2D-01, 2.9D-01, 1.5D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.237126 5 C s 279 -6.011385 10 O s
155 -5.592518 6 C s 97 -5.327928 4 C s
68 4.138236 3 C s 250 4.035101 9 O s
10 3.919977 1 C s 99 -3.377376 4 C py
128 3.335182 5 C py 223 3.104436 8 C py
Vector 257 Occ=0.000000D+00 E= 3.438198D+00
MO Center= 6.2D-01, 7.0D-01, -2.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.836220 4 C s 126 -3.467740 5 C s
39 -2.765633 2 C s 279 2.215593 10 O s
70 2.196865 3 C py 72 -1.866550 3 C s
99 1.516860 4 C py 128 -1.409864 5 C py
10 1.352203 1 C s 237 -1.318016 8 C dxz
Vector 258 Occ=0.000000D+00 E= 3.451068D+00
MO Center= 2.5D-02, 6.1D-01, -6.2D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.513468 1 C s 279 2.161759 10 O s
25 -1.961492 1 C dxy 69 1.748280 3 C px
221 -1.741209 8 C s 54 -1.567407 2 C dxy
99 1.557221 4 C py 130 -1.522073 5 C s
10 -1.342681 1 C s 310 1.312948 12 H s
Vector 259 Occ=0.000000D+00 E= 3.475704D+00
MO Center= -2.4D-01, 1.0D+00, 1.9D-04, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.646786 3 C s 97 -4.649958 4 C s
14 4.524245 1 C s 126 4.419394 5 C s
155 -4.102537 6 C s 72 -3.806375 3 C s
12 -3.511688 1 C py 10 3.194261 1 C s
156 -3.177357 6 C px 70 -2.899169 3 C py
Vector 260 Occ=0.000000D+00 E= 3.501977D+00
MO Center= -4.1D-01, 4.6D-01, 6.6D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.310052 3 C s 155 -6.551144 6 C s
10 6.140978 1 C s 130 -6.149718 5 C s
68 4.634084 3 C s 126 4.507419 5 C s
41 3.532055 2 C py 225 -3.481821 8 C s
97 -3.320203 4 C s 12 -3.061831 1 C py
Vector 261 Occ=0.000000D+00 E= 3.533185D+00
MO Center= 6.8D-02, 3.9D-01, -3.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.402347 5 C s 221 -6.249438 8 C s
155 -5.761203 6 C s 68 4.308791 3 C s
128 3.267659 5 C py 97 -3.208312 4 C s
98 2.409500 4 C px 156 -2.395211 6 C px
310 -2.165432 12 H s 10 2.123610 1 C s
Vector 262 Occ=0.000000D+00 E= 3.543846D+00
MO Center= -8.0D-01, 8.5D-01, 2.2D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 1.915352 8 C s 72 1.858004 3 C s
279 -1.643028 10 O s 10 1.575611 1 C s
130 -1.470394 5 C s 225 -1.370112 8 C s
39 -1.236227 2 C s 69 -1.220845 3 C px
54 -1.161738 2 C dxy 40 1.100369 2 C px
Vector 263 Occ=0.000000D+00 E= 3.556265D+00
MO Center= -6.4D-01, 4.1D-01, 1.5D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.535706 2 C s 69 2.489229 3 C px
97 2.251093 4 C s 10 -1.939023 1 C s
250 -1.781228 9 O s 221 -1.673637 8 C s
279 1.501333 10 O s 223 -1.367083 8 C py
222 1.328263 8 C px 68 -1.260472 3 C s
Vector 264 Occ=0.000000D+00 E= 3.566150D+00
MO Center= -7.4D-02, 6.5D-01, 1.4D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.763107 3 C s 97 -3.061610 4 C s
10 2.657840 1 C s 68 2.476517 3 C s
130 -2.467414 5 C s 69 -2.130050 3 C px
279 -1.982623 10 O s 45 1.741023 2 C py
40 1.709046 2 C px 250 1.697464 9 O s
Vector 265 Occ=0.000000D+00 E= 3.578762D+00
MO Center= -4.1D-01, 3.9D-01, 7.8D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.785992 4 C s 68 -3.967875 3 C s
39 2.443075 2 C s 99 2.442175 4 C py
69 2.385623 3 C px 330 2.277836 14 H s
320 1.739336 13 H s 250 -1.673757 9 O s
159 1.659128 6 C s 73 1.632748 3 C px
Vector 266 Occ=0.000000D+00 E= 3.605393D+00
MO Center= -3.0D-01, 1.6D-01, 6.5D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.590639 2 C s 68 -3.589655 3 C s
69 3.384983 3 C px 10 -2.979279 1 C s
97 2.971079 4 C s 126 -2.367944 5 C s
221 -2.045774 8 C s 41 -1.817967 2 C py
99 1.794296 4 C py 330 1.725990 14 H s
Vector 267 Occ=0.000000D+00 E= 3.609702D+00
MO Center= 1.9D-01, 8.8D-01, -1.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.694913 2 C s 68 -8.780314 3 C s
126 -8.724414 5 C s 10 -8.264829 1 C s
97 7.380755 4 C s 69 7.226106 3 C px
155 6.923257 6 C s 41 -4.782597 2 C py
300 -4.584860 11 H s 221 -4.432056 8 C s
Vector 268 Occ=0.000000D+00 E= 3.653289D+00
MO Center= 1.0D+00, 6.3D-01, -2.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.570022 3 C s 225 -4.523888 8 C s
10 -4.377729 1 C s 69 4.316148 3 C px
155 4.153503 6 C s 39 3.923357 2 C s
159 3.725362 6 C s 130 -3.401022 5 C s
222 3.278382 8 C px 126 -3.095508 5 C s
Vector 269 Occ=0.000000D+00 E= 3.683267D+00
MO Center= -4.6D-01, 5.5D-01, 4.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.256987 6 C s 126 -3.325386 5 C s
221 -3.284252 8 C s 225 2.781650 8 C s
69 2.411780 3 C px 10 -2.348984 1 C s
53 -2.094546 2 C dxx 14 -2.079273 1 C s
127 2.026757 5 C px 159 -2.020498 6 C s
Vector 270 Occ=0.000000D+00 E= 3.695613D+00
MO Center= -1.4D-01, 4.0D-01, -3.1D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.006282 6 C s 39 -3.825009 2 C s
10 3.798507 1 C s 69 -3.070384 3 C px
126 2.880227 5 C s 84 2.073594 3 C dxz
320 -2.069925 13 H s 93 1.917543 4 C s
111 1.725286 4 C dxx 98 1.700426 4 C px
Vector 271 Occ=0.000000D+00 E= 3.729065D+00
MO Center= -1.5D-01, 7.4D-01, 3.7D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 3.155578 8 C s 159 -2.517613 6 C s
69 2.001820 3 C px 43 1.861724 2 C s
130 -1.840471 5 C s 15 -1.755865 1 C px
11 1.468600 1 C px 161 -1.336989 6 C py
16 -1.310246 1 C py 64 -1.303109 3 C s
Vector 272 Occ=0.000000D+00 E= 3.735922D+00
MO Center= -7.8D-01, 7.2D-01, 2.4D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -7.796166 3 C s 39 7.306618 2 C s
155 7.326226 6 C s 97 6.792371 4 C s
126 -6.475713 5 C s 10 -5.651011 1 C s
14 -5.127408 1 C s 41 -4.653840 2 C py
69 3.915049 3 C px 128 -3.524336 5 C py
Vector 273 Occ=0.000000D+00 E= 3.759531D+00
MO Center= 3.2D-01, 5.8D-01, -3.9D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 4.188681 3 C py 279 3.644131 10 O s
250 -3.471177 9 O s 97 3.272156 4 C s
310 3.040188 12 H s 39 -2.895530 2 C s
300 -2.870105 11 H s 56 -2.581885 2 C dyy
35 -2.351594 2 C s 223 -2.180224 8 C py
Vector 274 Occ=0.000000D+00 E= 3.782920D+00
MO Center= 7.0D-01, 4.8D-01, -2.8D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.686916 1 C s 72 -3.651679 3 C s
44 2.882786 2 C px 68 2.787167 3 C s
221 -2.675750 8 C s 225 -2.589460 8 C s
56 -2.430179 2 C dyy 159 2.214093 6 C s
35 -1.906167 2 C s 83 -1.835704 3 C dxy
Vector 275 Occ=0.000000D+00 E= 3.812766D+00
MO Center= 1.8D+00, 2.0D+00, 5.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 3.568038 3 C px 155 3.544902 6 C s
39 3.288651 2 C s 97 3.078738 4 C s
126 -3.072978 5 C s 10 -2.834061 1 C s
41 -2.634082 2 C py 68 -2.365493 3 C s
221 -1.707448 8 C s 99 1.565960 4 C py
Vector 276 Occ=0.000000D+00 E= 3.882809D+00
MO Center= 2.1D-01, 6.0D-01, 2.6D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 13.885431 4 C s 126 -13.369213 5 C s
155 10.645734 6 C s 68 -10.222375 3 C s
10 -9.184716 1 C s 25 7.705674 1 C dxy
39 7.431668 2 C s 54 5.564094 2 C dxy
156 5.107753 6 C px 300 4.736666 11 H s
Vector 277 Occ=0.000000D+00 E= 3.932183D+00
MO Center= -1.4D+00, 1.4D+00, 2.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.831103 3 C s 126 6.716268 5 C s
97 -6.057121 4 C s 39 -5.631784 2 C s
155 -5.025074 6 C s 10 4.206199 1 C s
25 -3.709081 1 C dxy 54 -3.013225 2 C dxy
69 -2.293373 3 C px 156 -2.179325 6 C px
Vector 278 Occ=0.000000D+00 E= 3.942273D+00
MO Center= 3.7D-01, 7.3D-01, -2.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.775830 2 C s 68 -9.697200 3 C s
126 -7.985255 5 C s 155 6.172147 6 C s
97 5.352575 4 C s 10 -5.300078 1 C s
25 4.608098 1 C dxy 41 -3.923710 2 C py
112 -3.648308 4 C dxy 70 -3.359742 3 C py
Vector 279 Occ=0.000000D+00 E= 3.952530D+00
MO Center= -4.3D-01, 6.6D-01, 2.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -7.596771 5 C s 97 7.486539 4 C s
68 -6.183490 3 C s 155 4.871059 6 C s
10 -4.754054 1 C s 39 4.497535 2 C s
54 4.463080 2 C dxy 83 -3.973212 3 C dxy
25 3.619912 1 C dxy 99 3.326652 4 C py
Vector 280 Occ=0.000000D+00 E= 3.980142D+00
MO Center= -1.2D+00, 3.7D-01, 2.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.726190 3 C s 39 -1.439611 2 C s
126 1.395906 5 C s 221 -1.400352 8 C s
83 1.338874 3 C dxy 97 -1.090375 4 C s
14 1.037422 1 C s 10 1.024194 1 C s
225 -0.907554 8 C s 25 -0.789780 1 C dxy
Vector 281 Occ=0.000000D+00 E= 3.986602D+00
MO Center= 3.6D-01, 8.5D-02, -4.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.007072 2 C s 130 -1.598628 5 C s
10 -1.362442 1 C s 72 1.207542 3 C s
83 -1.196491 3 C dxy 126 -1.077119 5 C s
68 -1.008057 3 C s 325 -0.863122 13 H pz
221 0.825016 8 C s 40 -0.813372 2 C px
Vector 282 Occ=0.000000D+00 E= 3.998195D+00
MO Center= -7.9D-01, 1.6D+00, -2.6D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -1.128095 8 C s 83 1.064226 3 C dxy
56 0.851346 2 C dyy 315 -0.718545 12 H pz
39 -0.698772 2 C s 318 0.689754 12 H pz
305 0.680843 11 H pz 308 -0.667589 11 H pz
57 -0.635913 2 C dyz 196 -0.632594 7 Cl s
Vector 283 Occ=0.000000D+00 E= 4.039958D+00
MO Center= -2.2D-01, 6.7D-01, 7.7D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.331201 3 C s 39 -3.884294 2 C s
155 3.533091 6 C s 97 -3.403325 4 C s
54 3.174137 2 C dxy 72 -3.125914 3 C s
225 2.674115 8 C s 151 -2.430392 6 C s
112 -2.394129 4 C dxy 310 -2.212069 12 H s
Vector 284 Occ=0.000000D+00 E= 4.073798D+00
MO Center= 1.9D-02, 8.7D-01, 9.9D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.189672 4 C s 320 3.473607 13 H s
68 -3.426166 3 C s 112 3.389385 4 C dxy
82 3.313240 3 C dxx 14 -3.278687 1 C s
114 -3.099813 4 C dyy 93 -3.075137 4 C s
83 2.826471 3 C dxy 72 2.375540 3 C s
Vector 285 Occ=0.000000D+00 E= 4.084001D+00
MO Center= -6.1D-01, 1.1D+00, 5.2D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -10.944451 4 C s 155 -10.984812 6 C s
10 10.878267 1 C s 126 10.142136 5 C s
68 8.085351 3 C s 39 -4.712297 2 C s
300 4.707662 11 H s 6 -4.494049 1 C s
156 -3.830566 6 C px 27 -3.668048 1 C dyy
Vector 286 Occ=0.000000D+00 E= 4.098371D+00
MO Center= -8.8D-02, 3.7D-01, 2.0D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -7.475847 3 C s 39 6.989241 2 C s
155 7.000706 6 C s 10 -6.081075 1 C s
169 -5.708030 6 C dxx 330 5.229351 14 H s
151 -4.100660 6 C s 300 -3.585495 11 H s
56 -3.516423 2 C dyy 27 3.397160 1 C dyy
Vector 287 Occ=0.000000D+00 E= 4.115915D+00
MO Center= -3.3D-01, 9.6D-01, 1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.973094 2 C s 10 -6.984514 1 C s
310 4.621720 12 H s 35 -3.848257 2 C s
56 -3.581336 2 C dyy 330 -3.236812 14 H s
155 3.032667 6 C s 72 -2.917866 3 C s
41 -2.828188 2 C py 169 2.621188 6 C dxx
Vector 288 Occ=0.000000D+00 E= 4.151640D+00
MO Center= -5.8D-01, 7.3D-01, 7.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.860586 5 C s 93 4.231260 4 C s
320 -4.092923 13 H s 82 -3.769004 3 C dxx
114 3.738113 4 C dyy 155 -3.703056 6 C s
111 3.604515 4 C dxx 35 3.505523 2 C s
122 -3.411518 5 C s 56 3.332488 2 C dyy
Vector 289 Occ=0.000000D+00 E= 4.175658D+00
MO Center= 5.4D-01, 6.8D-01, 1.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.375399 1 C s 39 -5.259066 2 C s
72 4.605776 3 C s 126 3.762059 5 C s
70 3.742914 3 C py 82 3.663077 3 C dxx
98 3.534654 4 C px 155 -3.001508 6 C s
112 2.435014 4 C dxy 99 2.281521 4 C py
Vector 290 Occ=0.000000D+00 E= 4.194667D+00
MO Center= 2.7D-01, 9.8D-01, 1.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.838965 3 C s 169 -3.633559 6 C dxx
330 3.561115 14 H s 155 -2.669016 6 C s
14 -2.631256 1 C s 39 2.577580 2 C s
141 2.356426 5 C dxy 143 1.985588 5 C dyy
159 1.880081 6 C s 300 -1.881152 11 H s
Vector 291 Occ=0.000000D+00 E= 4.221270D+00
MO Center= 1.3D+00, 1.5D+00, 3.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.700040 3 C s 130 -4.956231 5 C s
6 -2.714660 1 C s 68 -2.591550 3 C s
93 2.505051 4 C s 126 2.487897 5 C s
310 -2.496954 12 H s 320 -2.486603 13 H s
114 2.459896 4 C dyy 112 -2.307146 4 C dxy
Vector 292 Occ=0.000000D+00 E= 4.280862D+00
MO Center= -2.0D+00, 7.2D-01, 6.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 5.590123 6 C py 12 3.998768 1 C py
126 3.791711 5 C s 11 3.729007 1 C px
127 -3.473942 5 C px 40 3.309141 2 C px
128 3.261984 5 C py 10 -2.911127 1 C s
70 -2.826143 3 C py 99 -2.787207 4 C py
Vector 293 Occ=0.000000D+00 E= 4.318089D+00
MO Center= -2.3D-01, 1.3D+00, 2.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.022467 1 C s 39 -5.075537 2 C s
25 -4.732880 1 C dxy 130 4.188957 5 C s
40 3.613142 2 C px 54 -3.466168 2 C dxy
11 3.388582 1 C px 225 3.177290 8 C s
72 -3.019381 3 C s 172 2.904996 6 C dyy
Vector 294 Occ=0.000000D+00 E= 4.360026D+00
MO Center= -1.4D-01, 1.3D+00, 6.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.408318 2 C s 310 -5.180360 12 H s
25 5.108144 1 C dxy 300 4.797387 11 H s
54 4.723001 2 C dxy 68 -4.377765 3 C s
130 -4.218723 5 C s 14 4.036855 1 C s
56 3.825279 2 C dyy 70 -3.562862 3 C py
Vector 295 Occ=0.000000D+00 E= 4.397096D+00
MO Center= -1.3D-01, -2.4D-02, -2.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 7.223275 3 C py 40 -5.774774 2 C px
98 5.343536 4 C px 127 5.336714 5 C px
157 -4.741329 6 C py 99 4.170349 4 C py
11 -3.928396 1 C px 126 2.801265 5 C s
68 -2.785054 3 C s 72 -2.687272 3 C s
Vector 296 Occ=0.000000D+00 E= 4.478550D+00
MO Center= -2.1D-01, 1.6D-01, -1.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.495998 1 C s 85 4.468781 3 C dyy
172 -4.311291 6 C dyy 141 -3.922157 5 C dxy
112 -3.901099 4 C dxy 53 -3.854773 2 C dxx
35 -3.768886 2 C s 64 3.786585 3 C s
24 3.562706 1 C dxx 140 3.473153 5 C dxx
Vector 297 Occ=0.000000D+00 E= 4.540606D+00
MO Center= -7.9D-02, 4.5D-01, -7.4D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -7.934519 3 C s 39 7.349428 2 C s
97 6.824556 4 C s 112 -6.340928 4 C dxy
330 5.777235 14 H s 72 5.080124 3 C s
85 4.852308 3 C dyy 169 -4.757267 6 C dxx
300 -4.238204 11 H s 221 -4.111553 8 C s
Vector 298 Occ=0.000000D+00 E= 4.601738D+00
MO Center= -1.8D+00, -1.9D+00, 1.4D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 11.740632 7 Cl s 196 -8.500367 7 Cl s
155 6.630891 6 C s 179 6.332932 7 Cl s
97 5.884283 4 C s 126 -5.871042 5 C s
68 -4.814048 3 C s 206 -4.502085 7 Cl dxx
209 -4.480540 7 Cl dyy 211 -4.420003 7 Cl dzz
Vector 299 Occ=0.000000D+00 E= 4.676320D+00
MO Center= -9.4D-01, 1.2D+00, 1.3D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.869428 2 C s 320 2.661687 13 H s
155 2.065460 6 C s 10 2.008175 1 C s
300 -1.929656 11 H s 112 1.842648 4 C dxy
72 -1.826699 3 C s 97 -1.795578 4 C s
126 -1.687006 5 C s 301 -1.611766 11 H s
Vector 300 Occ=0.000000D+00 E= 4.808026D+00
MO Center= -5.0D-01, 3.6D-01, -3.4D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.978216 7 Cl s 68 2.931311 3 C s
155 -2.697216 6 C s 310 -2.673916 12 H s
72 2.448217 3 C s 330 2.372238 14 H s
112 2.232088 4 C dxy 56 2.000728 2 C dyy
169 -1.958301 6 C dxx 130 -1.814702 5 C s
Vector 301 Occ=0.000000D+00 E= 4.928266D+00
MO Center= -4.7D-01, 6.1D-01, -1.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.408819 4 C dxy 225 -2.322911 8 C s
97 -2.197985 4 C s 320 2.148501 13 H s
25 -1.999394 1 C dxy 155 -1.936380 6 C s
73 1.907322 3 C px 180 1.862889 7 Cl s
10 1.656796 1 C s 141 1.651344 5 C dxy
Vector 302 Occ=0.000000D+00 E= 5.011446D+00
MO Center= 2.7D+00, 1.7D+00, 3.1D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.937013 3 C s 14 -5.290904 1 C s
44 -3.119875 2 C px 130 -2.547136 5 C s
103 -1.768785 4 C py 131 -1.742019 5 C px
102 -1.678742 4 C px 15 -1.614577 1 C px
278 -1.358502 10 O pz 68 -1.162870 3 C s
Vector 303 Occ=0.000000D+00 E= 5.058308D+00
MO Center= 1.8D+00, -2.1D-01, -3.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.263043 5 C s 72 -2.657344 3 C s
102 2.044156 4 C px 39 1.462242 2 C s
10 -1.305208 1 C s 249 -1.213528 9 O pz
155 0.985814 6 C s 245 0.972568 9 O pz
70 -0.956229 3 C py 73 -0.953967 3 C px
Vector 304 Occ=0.000000D+00 E= 5.080249D+00
MO Center= -1.7D-01, 5.3D-02, -1.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.334272 3 C s 130 -2.573596 5 C s
14 -2.433876 1 C s 221 -2.021771 8 C s
225 -2.018762 8 C s 160 2.000830 6 C px
151 -1.672814 6 C s 152 -1.468569 6 C px
131 -1.400856 5 C px 123 -1.349961 5 C px
Vector 305 Occ=0.000000D+00 E= 5.090603D+00
MO Center= 3.0D-01, 5.2D-01, -3.5D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.984391 3 C s 130 -2.898770 5 C s
83 2.290261 3 C dxy 132 -1.797922 5 C py
45 1.727696 2 C py 35 1.603191 2 C s
66 -1.586216 3 C py 95 -1.545640 4 C py
37 -1.448237 2 C py 102 -1.447750 4 C px
Vector 306 Occ=0.000000D+00 E= 5.167937D+00
MO Center= -1.2D+00, 1.6D+00, 1.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 4.560494 1 C dxy 54 3.823800 2 C dxy
169 3.841968 6 C dxx 300 3.611156 11 H s
27 -3.359876 1 C dyy 330 -2.974241 14 H s
97 2.941964 4 C s 6 -2.924769 1 C s
56 2.891794 2 C dyy 310 -2.807198 12 H s
Vector 307 Occ=0.000000D+00 E= 5.267296D+00
MO Center= 3.7D-02, 2.9D-01, -8.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.615397 5 C s 170 -2.337362 6 C dxy
153 -2.303797 6 C py 123 2.281368 5 C px
94 2.102796 4 C px 66 2.078142 3 C py
72 -1.919284 3 C s 36 -1.907361 2 C px
7 -1.814010 1 C px 54 1.690215 2 C dxy
Vector 308 Occ=0.000000D+00 E= 5.313300D+00
MO Center= 1.8D+00, 1.1D-01, -2.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 4.202908 3 C dxy 130 2.436562 5 C s
56 2.298460 2 C dyy 72 -2.257025 3 C s
222 1.913213 8 C px 236 1.906493 8 C dxy
69 1.896094 3 C px 66 -1.843712 3 C py
36 1.667666 2 C px 68 1.607325 3 C s
Vector 309 Occ=0.000000D+00 E= 5.614221D+00
MO Center= 2.6D+00, 1.5D+00, 2.9D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.811536 3 C s 276 1.796038 10 O px
130 -1.701034 5 C s 221 -1.697101 8 C s
250 -1.580742 9 O s 238 1.445039 8 C dyy
85 -1.423166 3 C dyy 68 1.388175 3 C s
222 1.310213 8 C px 223 -1.213024 8 C py
Vector 310 Occ=0.000000D+00 E= 6.025501D+00
MO Center= 2.6D+00, 1.2D+00, 1.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.937647 3 C s 14 -1.925294 1 C s
218 1.664116 8 C px 112 1.608533 4 C dxy
221 -1.487194 8 C s 85 -1.464827 3 C dyy
277 1.438179 10 O py 82 1.350637 3 C dxx
54 -1.333727 2 C dxy 39 -1.287735 2 C s
Vector 311 Occ=0.000000D+00 E= 6.373448D+00
MO Center= 2.7D+00, 3.8D-01, -1.9D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
236 2.539431 8 C dxy 219 2.430085 8 C py
97 2.378365 4 C s 248 1.717217 9 O py
217 -1.647135 8 C s 250 1.367205 9 O s
70 1.259244 3 C py 85 1.171089 3 C dyy
93 -1.150994 4 C s 265 -1.147092 9 O dxy
Vector 312 Occ=0.000000D+00 E= 6.784712D+00
MO Center= 2.9D+00, 9.3D-02, -3.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 -1.378444 9 O dxz 70 1.348773 3 C py
39 -1.112291 2 C s 262 -0.816433 9 O dyz
266 0.709591 9 O dxz 98 0.664068 4 C px
130 0.597871 5 C s 291 -0.574179 10 O dyz
14 -0.566041 1 C s 97 0.546472 4 C s
Vector 313 Occ=0.000000D+00 E= 6.862048D+00
MO Center= 2.8D+00, 1.3D+00, 2.0D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
289 1.511426 10 O dxz 70 -1.181197 3 C py
97 -0.996913 4 C s 40 0.910827 2 C px
295 -0.873044 10 O dxz 39 0.841379 2 C s
288 -0.816803 10 O dxy 130 -0.614849 5 C s
14 0.583136 1 C s 294 0.556249 10 O dxy
Vector 314 Occ=0.000000D+00 E= 6.882437D+00
MO Center= 2.9D+00, -1.9D-01, -4.3D-01, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.269521 3 C s 14 -1.248251 1 C s
236 -1.216882 8 C dxy 259 -1.160731 9 O dxy
127 -1.013427 5 C px 223 -0.992221 8 C py
126 -0.980922 5 C s 279 0.937946 10 O s
250 -0.871377 9 O s 97 0.863337 4 C s
Vector 315 Occ=0.000000D+00 E= 6.972989D+00
MO Center= 2.8D+00, 1.3D+00, 1.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 1.112001 10 O dyz 97 -0.912548 4 C s
70 -0.815354 3 C py 297 -0.779164 10 O dyz
72 -0.759797 3 C s 290 -0.699870 10 O dyy
54 -0.666647 2 C dxy 292 0.655110 10 O dzz
225 0.649398 8 C s 260 -0.591838 9 O dxz
Vector 316 Occ=0.000000D+00 E= 7.083462D+00
MO Center= 2.9D+00, 3.0D-02, -3.4D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 -1.014174 9 O dyz 260 1.005176 9 O dxz
72 -0.810693 3 C s 268 0.808366 9 O dyz
266 -0.783308 9 O dxz 85 0.749131 3 C dyy
289 -0.670608 10 O dxz 239 0.617197 8 C dyz
69 -0.589367 3 C px 112 -0.588799 4 C dxy
Vector 317 Occ=0.000000D+00 E= 7.176435D+00
MO Center= 2.8D+00, 1.1D+00, 1.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 3.150942 10 O s 236 2.193599 8 C dxy
223 -1.846246 8 C py 83 1.713159 3 C dxy
280 -1.445424 10 O px 217 -1.092306 8 C s
340 -1.060861 15 H s 254 -1.051221 9 O s
250 -0.997436 9 O s 298 -0.934625 10 O dzz
Vector 318 Occ=0.000000D+00 E= 7.232825D+00
MO Center= 2.9D+00, 5.5D-01, -1.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.460338 9 O s 279 -2.606701 10 O s
223 1.916449 8 C py 236 1.894799 8 C dxy
83 1.508301 3 C dxy 252 1.359175 9 O py
221 1.091814 8 C s 283 -1.005412 10 O s
235 -0.994768 8 C dxx 291 0.951362 10 O dyz
Vector 319 Occ=0.000000D+00 E= 7.307699D+00
MO Center= 2.9D+00, 5.3D-01, -1.4D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 3.469176 10 O s 250 2.496771 9 O s
72 -2.431951 3 C s 238 -2.102375 8 C dyy
340 -1.893412 15 H s 14 1.799675 1 C s
280 -1.738717 10 O px 69 1.566016 3 C px
283 -1.430286 10 O s 251 -1.404537 9 O px
Vector 320 Occ=0.000000D+00 E= 7.394414D+00
MO Center= 2.9D+00, 1.0D+00, 5.4D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.681406 9 O s 279 2.897592 10 O s
235 -2.791714 8 C dxx 68 -2.709716 3 C s
225 2.645621 8 C s 39 2.527054 2 C s
217 -2.436981 8 C s 238 -2.015642 8 C dyy
281 -1.853983 10 O py 159 -1.831932 6 C s
Vector 321 Occ=0.000000D+00 E= 7.486391D+00
MO Center= 2.9D+00, 1.4D+00, 2.1D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 1.800296 15 H s 294 1.641746 10 O dxy
130 1.553770 5 C s 279 -1.543275 10 O s
225 1.519380 8 C s 288 -1.501179 10 O dxy
72 -1.445808 3 C s 222 -1.421385 8 C px
159 -1.342607 6 C s 69 -1.247542 3 C px
Vector 322 Occ=0.000000D+00 E= 8.530752D+00
MO Center= -8.3D-01, 3.1D-01, 5.1D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.373404 5 C s 151 3.174429 6 C s
93 2.996286 4 C s 35 2.827737 2 C s
6 2.756598 1 C s 155 2.576272 6 C s
97 2.381563 4 C s 64 2.332189 3 C s
126 2.297826 5 C s 196 -2.195547 7 Cl s
Vector 323 Occ=0.000000D+00 E= 8.662340D+00
MO Center= -6.6D-01, 5.7D-01, 2.4D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -4.038562 5 C s 35 3.999240 2 C s
126 -3.260266 5 C s 6 3.132721 1 C s
39 2.898416 2 C s 10 2.503692 1 C s
93 -2.313455 4 C s 97 -1.926711 4 C s
52 -1.817959 2 C dzz 50 -1.806144 2 C dyy
Vector 324 Occ=0.000000D+00 E= 8.680983D+00
MO Center= -4.7D-01, 4.4D-01, -2.5D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.266823 3 C s 151 -3.520459 6 C s
68 3.401072 3 C s 93 3.150667 4 C s
155 -3.123030 6 C s 6 -2.679863 1 C s
72 -2.431610 3 C s 81 -1.954792 3 C dzz
76 -1.929577 3 C dxx 79 -1.918433 3 C dyy
Vector 325 Occ=0.000000D+00 E= 8.839160D+00
MO Center= 2.1D+00, 5.6D-01, -9.6D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 8.084703 8 C s 72 -5.862969 3 C s
217 5.670191 8 C s 130 3.221664 5 C s
232 -3.075564 8 C dyy 229 -3.034919 8 C dxx
234 -3.049463 8 C dzz 238 -3.035164 8 C dyy
240 -2.769920 8 C dzz 235 -2.749350 8 C dxx
Vector 326 Occ=0.000000D+00 E= 8.909749D+00
MO Center= -7.1D-01, 4.2D-01, 4.5D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -7.144426 5 C s 72 6.693771 3 C s
39 5.583040 2 C s 126 5.194706 5 C s
225 -4.882464 8 C s 155 -4.346364 6 C s
68 -3.392411 3 C s 122 3.228009 5 C s
159 3.138055 6 C s 35 2.998801 2 C s
Vector 327 Occ=0.000000D+00 E= 8.919165D+00
MO Center= -7.2D-01, 5.3D-01, 2.3D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -7.172567 3 C s 14 6.866568 1 C s
10 -5.766656 1 C s 97 -5.236150 4 C s
155 4.754027 6 C s 68 4.162439 3 C s
6 -3.083416 1 C s 93 -2.918236 4 C s
151 2.512870 6 C s 64 2.353581 3 C s
Vector 328 Occ=0.000000D+00 E= 9.025706D+00
MO Center= -4.1D-01, 5.6D-01, -4.5D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.237155 3 C s 39 -6.741914 2 C s
97 -6.496364 4 C s 10 6.344657 1 C s
126 5.923168 5 C s 155 -5.642348 6 C s
35 -2.502513 2 C s 64 2.375885 3 C s
6 2.351985 1 C s 93 -2.339594 4 C s
Vector 329 Occ=0.000000D+00 E= 1.434552D+01
MO Center= -2.0D+00, -2.4D+00, 1.6D-02, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 5.537703 7 Cl s 179 4.866960 7 Cl s
196 -3.805405 7 Cl s 177 -3.142990 7 Cl s
200 -2.657829 7 Cl dxx 203 -2.659074 7 Cl dyy
205 -2.659904 7 Cl dzz 206 -2.169359 7 Cl dxx
209 -2.155354 7 Cl dyy 211 -2.160695 7 Cl dzz
Vector 330 Occ=0.000000D+00 E= 1.762559D+01
MO Center= 2.9D+00, 1.1D+00, 8.9D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.498533 10 O s 279 4.620979 10 O s
72 -4.412661 3 C s 246 4.404670 9 O s
250 3.375847 9 O s 225 3.021026 8 C s
287 -2.739121 10 O dxx 292 -2.743958 10 O dzz
290 -2.729605 10 O dyy 130 2.677840 5 C s
Vector 331 Occ=0.000000D+00 E= 1.786137D+01
MO Center= 2.9D+00, 3.3D-01, -2.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.246843 9 O s 250 6.226655 9 O s
279 -4.260656 10 O s 275 -4.224780 10 O s
258 -2.750548 9 O dxx 261 -2.747905 9 O dyy
263 -2.750525 9 O dzz 269 -2.350190 9 O dzz
264 -2.332842 9 O dxx 267 -2.297789 9 O dyy
Vector 332 Occ=0.000000D+00 E= 2.586252D+01
MO Center= -2.0D+00, -2.3D+00, 1.5D-02, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 3.444294 7 Cl pz 183 3.412829 7 Cl pz
189 -2.434653 7 Cl pz 192 1.290847 7 Cl pz
195 -0.614880 7 Cl pz 199 0.290026 7 Cl pz
225 0.198540 8 C s 72 -0.189343 3 C s
144 0.174995 5 C dyz 130 0.168549 5 C s
Vector 333 Occ=0.000000D+00 E= 2.622184D+01
MO Center= -2.0D+00, -2.3D+00, 1.6D-02, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.127488 7 Cl px 181 3.109312 7 Cl px
187 -2.275482 7 Cl px 14 2.047024 1 C s
127 -1.895299 5 C px 97 1.834986 4 C s
185 -1.519114 7 Cl py 182 -1.510307 7 Cl py
155 -1.455260 6 C s 98 -1.364052 4 C px
Vector 334 Occ=0.000000D+00 E= 2.766945D+01
MO Center= -2.0D+00, -2.3D+00, 1.5D-02, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.876867 4 C s 155 4.694478 6 C s
126 -4.076585 5 C s 68 -3.807317 3 C s
10 -3.654726 1 C s 182 -3.259512 7 Cl py
185 -3.235354 7 Cl py 128 -2.787754 5 C py
188 2.654512 7 Cl py 39 2.533508 2 C s
Vector 335 Occ=0.000000D+00 E= 3.452724D+01
MO Center= -7.4D-01, 5.1D-01, 4.2D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.003406 1 C s 6 2.763848 1 C s
126 2.767779 5 C s 97 2.745844 4 C s
151 2.721910 6 C s 196 -2.734851 7 Cl s
35 2.676577 2 C s 93 2.650111 4 C s
122 2.403805 5 C s 155 2.354341 6 C s
Vector 336 Occ=0.000000D+00 E= 3.564665D+01
MO Center= -9.3D-03, 3.4D-01, -2.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 6.995447 8 C s 155 -5.806796 6 C s
151 -3.986896 6 C s 97 3.635220 4 C s
217 3.340221 8 C s 147 3.074240 6 C s
213 -2.945311 8 C s 68 -2.673632 3 C s
169 2.391334 6 C dxx 238 -2.140972 8 C dyy
Vector 337 Occ=0.000000D+00 E= 3.583720D+01
MO Center= -4.1D-03, 7.2D-01, -1.3D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.367084 2 C s 35 4.206356 2 C s
93 -3.831238 4 C s 130 -3.657256 5 C s
31 -3.277376 2 C s 97 -3.226638 4 C s
14 2.962429 1 C s 89 2.719529 4 C s
221 2.582019 8 C s 225 -2.478175 8 C s
Vector 338 Occ=0.000000D+00 E= 3.591282D+01
MO Center= -8.3D-01, 9.4D-01, 1.0D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 -8.103225 1 C s 10 7.745266 1 C s
72 7.627267 3 C s 6 4.031295 1 C s
97 3.886303 4 C s 68 -3.686637 3 C s
2 -3.457115 1 C s 126 -3.152565 5 C s
155 -3.101297 6 C s 16 2.803470 1 C py
Vector 339 Occ=0.000000D+00 E= 3.606147D+01
MO Center= 4.0D-01, 6.4D-01, -2.8D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.730336 3 C s 130 -6.194899 5 C s
221 -5.487233 8 C s 225 -4.569270 8 C s
155 -4.407608 6 C s 217 -3.512426 8 C s
159 3.373839 6 C s 39 3.220370 2 C s
126 3.212951 5 C s 213 2.879748 8 C s
Vector 340 Occ=0.000000D+00 E= 3.613667D+01
MO Center= -1.3D-01, -1.1D-02, -1.3D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.843785 3 C s 68 -6.289016 3 C s
130 -5.534543 5 C s 126 5.414303 5 C s
64 -4.672561 3 C s 225 -4.129389 8 C s
122 4.018803 5 C s 60 3.432208 3 C s
118 -2.980434 5 C s 143 -2.644775 5 C dyy
Vector 341 Occ=0.000000D+00 E= 3.648341D+01
MO Center= -3.8D-01, 2.9D-01, -7.7D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.530551 4 C s 126 -5.125861 5 C s
68 -5.026709 3 C s 39 3.883123 2 C s
155 3.849056 6 C s 10 -3.578675 1 C s
221 3.581252 8 C s 93 3.122326 4 C s
35 3.089352 2 C s 151 2.964499 6 C s
Vector 342 Occ=0.000000D+00 E= 6.693886D+01
MO Center= 2.9D+00, 8.4D-01, -1.3D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.771299 3 C s 250 -4.070740 9 O s
275 -4.089704 10 O s 279 -3.947713 10 O s
246 -3.535437 9 O s 225 -3.440121 8 C s
271 3.243645 10 O s 130 -2.903884 5 C s
242 2.860736 9 O s 283 2.126609 10 O s
Vector 343 Occ=0.000000D+00 E= 6.763599D+01
MO Center= 2.9D+00, 5.8D-01, -1.2D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 5.887721 9 O s 279 -4.956824 10 O s
246 3.865409 9 O s 275 -3.448661 10 O s
242 -3.285477 9 O s 271 2.903489 10 O s
283 2.145095 10 O s 241 2.040654 9 O s
269 -1.986729 9 O dzz 264 -1.973059 9 O dxx
Vector 344 Occ=0.000000D+00 E= 2.211155D+02
MO Center= -2.0D+00, -2.3D+00, 1.6D-02, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 1.979249 7 Cl s 177 -1.767257 7 Cl s
175 -1.555325 7 Cl s 180 1.239871 7 Cl s
179 1.087365 7 Cl s 196 -0.872817 7 Cl s
178 0.772387 7 Cl s 200 -0.627872 7 Cl dxx
203 -0.628051 7 Cl dyy 205 -0.628293 7 Cl dzz
center of mass
--------------
x = -0.00974918 y = -0.14040499 z = -0.01913221
moments of inertia (a.u.)
------------------
1284.057742243720 -795.458310659832 36.280553742041
-795.458310659832 2117.990024689851 -46.341644543166
36.280553742041 -46.341644543166 3355.873855404658
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 -1.387461 -0.397036 -0.397036 -0.593389
1 0 1 0 1.297484 2.107443 2.107443 -2.917403
1 0 0 1 0.447683 0.627786 0.627786 -0.807888
2 2 0 0 -56.340690 -565.723255 -565.723255 1075.105821
2 1 1 0 -0.670231 -194.322777 -194.322777 387.975322
2 1 0 1 2.127096 8.951474 8.951474 -15.775852
2 0 2 0 -42.835192 -351.861334 -351.861334 660.887475
2 0 1 1 0.821474 -12.991220 -12.991220 26.803914
2 0 0 2 -48.998024 -30.809316 -30.809316 12.620607
Line search:
step= 1.00 grad=-3.7D-07 hess= 1.6D-07 energy= -880.581567 mode=accept
new step= 1.00 predicted energy= -880.581567
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 C 6.0000 -1.43596241 1.62044449 0.02990073
2 C 6.0000 -0.05034982 1.72481162 -0.00147731
3 C 6.0000 0.73748701 0.57276468 -0.02952498
4 C 6.0000 0.12782380 -0.68282048 -0.03677905
5 C 6.0000 -1.25313290 -0.76770967 0.00743429
6 C 6.0000 -2.04690716 0.37328564 0.04156049
7 Cl 17.0000 -2.01915665 -2.34587085 0.01556529
8 C 6.0000 2.23660513 0.60358730 -0.08142737
9 O 8.0000 2.89944134 -0.31278395 -0.48228621
10 O 8.0000 2.84321418 1.73752362 0.35526729
11 H 1.0000 -2.04511768 2.51313187 0.03925428
12 H 1.0000 0.39757113 2.70894212 -0.04439362
13 H 1.0000 0.74194894 -1.56901413 -0.07804554
14 H 1.0000 -3.12239182 0.28328753 0.07031127
15 H 1.0000 2.20501814 2.33553522 0.75877858
Atomic Mass
-----------
C 12.000000
Cl 34.968850
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 549.7434431061
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.5933894043 -2.9174025891 -0.8078877892
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
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 : 15
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 348
number of shells: 144
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
Cl 1.00 88 18.0 590
O 0.60 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 754
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 : 8.90232E-07
Largest S eigenvalue : 7.57425E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
8.90D-07 1.75D-06 4.67D-06 7.57D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 4266.0
Time prior to 1st pass: 4266.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250070
Stack Space remaining (MW): 62.26 62256996
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -880.5815668799 -1.43D+03 2.09D-06 6.45D-08 4289.8
d= 0,ls=0.0,diis 2 -880.5815668650 1.49D-08 1.10D-06 2.00D-07 4313.6
Total DFT energy = -880.581566865023
One electron energy = -2296.705161655636
Coulomb energy = 951.706631317557
Exchange-Corr. energy = -85.326479633001
Nuclear repulsion energy = 549.743443106056
Numeric. integr. density = 80.000005683859
Total iterative time = 47.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.015708D+02
MO Center= -2.0D+00, -2.3D+00, 1.6D-02, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.653933 7 Cl s 175 0.411634 7 Cl s
Vector 2 Occ=2.000000D+00 E=-1.919189D+01
MO Center= 2.8D+00, 1.7D+00, 3.6D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.552680 10 O s 271 0.463342 10 O s
279 0.034573 10 O s 72 -0.025369 3 C s
Vector 3 Occ=2.000000D+00 E=-1.912901D+01
MO Center= 2.9D+00, -3.1D-01, -4.8D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.552661 9 O s 242 0.463365 9 O s
250 0.039350 9 O s
Vector 4 Occ=2.000000D+00 E=-1.032617D+01
MO Center= 2.2D+00, 6.0D-01, -8.1D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.565295 8 C s 213 0.453032 8 C s
221 0.065730 8 C s 72 -0.044013 3 C s
217 0.031713 8 C s
Vector 5 Occ=2.000000D+00 E=-1.026622D+01
MO Center= -1.3D+00, -7.7D-01, 7.4D-03, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565247 5 C s 118 0.452799 5 C s
126 0.050549 5 C s 130 -0.043262 5 C s
122 0.036229 5 C s 72 0.031305 3 C s
Vector 6 Occ=2.000000D+00 E=-1.022809D+01
MO Center= 7.4D-01, 5.7D-01, -2.9D-02, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564661 3 C s 60 0.452182 3 C s
72 -0.057115 3 C s 68 0.052258 3 C s
64 0.035949 3 C s 14 0.026684 1 C s
225 0.025908 8 C s
Vector 7 Occ=2.000000D+00 E=-1.022059D+01
MO Center= -5.9D-02, 1.7D+00, -1.3D-03, r^2= 4.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.562713 2 C s 31 0.450735 2 C s
1 0.047928 1 C s 39 0.043805 2 C s
35 0.040340 2 C s 2 0.038481 1 C s
130 -0.032256 5 C s
Vector 8 Occ=2.000000D+00 E=-1.021822D+01
MO Center= -2.0D+00, 4.5D-01, 4.1D-02, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.546845 6 C s 147 0.438124 6 C s
1 0.141594 1 C s 2 0.113529 1 C s
155 0.052926 6 C s 72 -0.035975 3 C s
151 0.035271 6 C s
Vector 9 Occ=2.000000D+00 E=-1.021700D+01
MO Center= -1.5D+00, 1.5D+00, 3.0D-02, r^2= 1.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.545019 1 C s 2 0.436651 1 C s
146 -0.142588 6 C s 147 -0.114164 6 C s
10 0.051752 1 C s 30 -0.045388 2 C s
14 -0.037091 1 C s 72 0.036646 3 C s
31 -0.036293 2 C s 6 0.034819 1 C s
Vector 10 Occ=2.000000D+00 E=-1.021528D+01
MO Center= 1.3D-01, -6.8D-01, -3.7D-02, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564997 4 C s 89 0.452580 4 C s
97 0.043580 4 C s 93 0.039063 4 C s
14 -0.033245 1 C s
Vector 11 Occ=2.000000D+00 E=-9.485137D+00
MO Center= -2.0D+00, -2.3D+00, 1.6D-02, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.612123 7 Cl s 177 0.500742 7 Cl s
176 -0.327278 7 Cl s 175 -0.121773 7 Cl s
Vector 12 Occ=2.000000D+00 E=-7.249611D+00
MO Center= -2.0D+00, -2.3D+00, 1.6D-02, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 1.109072 7 Cl py 181 0.539850 7 Cl px
185 0.299927 7 Cl py 184 0.145992 7 Cl px
188 0.047502 7 Cl py
Vector 13 Occ=2.000000D+00 E=-7.239964D+00
MO Center= -2.0D+00, -2.3D+00, 1.6D-02, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.233238 7 Cl pz 186 0.333368 7 Cl pz
189 0.052123 7 Cl pz 181 0.039844 7 Cl px
Vector 14 Occ=2.000000D+00 E=-7.239541D+00
MO Center= -2.0D+00, -2.3D+00, 1.6D-02, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 1.108816 7 Cl px 182 -0.539931 7 Cl py
184 0.299739 7 Cl px 185 -0.145956 7 Cl py
187 0.046774 7 Cl px 183 -0.041648 7 Cl pz
Vector 15 Occ=2.000000D+00 E=-1.122286D+00
MO Center= 2.6D+00, 1.1D+00, 1.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 0.415836 10 O s 279 0.259038 10 O s
246 0.251460 9 O s 217 0.219393 8 C s
250 0.140114 9 O s 271 -0.139655 10 O s
213 -0.096383 8 C s 221 0.092346 8 C s
270 -0.090601 10 O s 242 -0.085404 9 O s
Vector 16 Occ=2.000000D+00 E=-1.041877D+00
MO Center= 2.7D+00, 5.3D-01, -1.2D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 0.411434 9 O s 275 -0.318019 10 O s
250 0.285628 9 O s 279 -0.199853 10 O s
242 -0.141268 9 O s 219 -0.119569 8 C py
271 0.106479 10 O s 217 0.103235 8 C s
215 -0.100464 8 C py 241 -0.091737 9 O s
Vector 17 Occ=2.000000D+00 E=-9.202793D-01
MO Center= -1.1D+00, -4.4D-01, 5.2D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.321659 7 Cl s 122 0.267735 5 C s
93 0.195816 4 C s 151 0.191094 6 C s
178 -0.182632 7 Cl s 35 0.147263 2 C s
64 0.141158 3 C s 6 0.137466 1 C s
180 0.122692 7 Cl s 126 0.103471 5 C s
Vector 18 Occ=2.000000D+00 E=-8.671305D-01
MO Center= -1.0D+00, -5.5D-01, 5.4D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.478839 7 Cl s 178 -0.270032 7 Cl s
35 -0.206220 2 C s 64 -0.203785 3 C s
180 0.197903 7 Cl s 6 -0.166900 1 C s
177 -0.149628 7 Cl s 196 0.139264 7 Cl s
122 0.083380 5 C s 43 -0.081259 2 C s
Vector 19 Occ=2.000000D+00 E=-7.993585D-01
MO Center= -5.6D-01, 5.3D-01, 1.4D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.263960 6 C s 64 -0.257181 3 C s
6 0.253526 1 C s 93 -0.211035 4 C s
155 0.102764 6 C s 147 -0.098824 6 C s
60 0.095743 3 C s 2 -0.092671 1 C s
68 -0.089624 3 C s 217 -0.089690 8 C s
Vector 20 Occ=2.000000D+00 E=-7.682499D-01
MO Center= -7.6D-01, 6.1D-03, 1.4D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.342109 7 Cl s 35 0.271867 2 C s
122 -0.230640 5 C s 93 -0.210206 4 C s
178 -0.190369 7 Cl s 180 0.155534 7 Cl s
151 -0.123630 6 C s 6 0.114974 1 C s
196 0.109990 7 Cl s 177 -0.105427 7 Cl s
Vector 21 Occ=2.000000D+00 E=-6.794711D-01
MO Center= 3.1D-01, 5.9D-01, 3.7D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.249847 8 C s 151 0.226484 6 C s
93 -0.170034 4 C s 64 0.154611 3 C s
246 -0.126964 9 O s 35 -0.120062 2 C s
250 -0.120651 9 O s 123 -0.109339 5 C px
65 0.105857 3 C px 277 -0.102101 10 O py
Vector 22 Occ=2.000000D+00 E=-6.410012D-01
MO Center= -6.0D-01, 6.2D-01, 1.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.244433 1 C s 122 -0.198124 5 C s
35 -0.184515 2 C s 93 0.170855 4 C s
153 0.140975 6 C py 179 0.130640 7 Cl s
66 -0.122241 3 C py 300 0.106091 11 H s
149 0.100053 6 C py 10 0.096897 1 C s
Vector 23 Occ=2.000000D+00 E=-6.326102D-01
MO Center= 1.8D+00, 1.2D+00, 2.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.252121 10 O py 273 0.172159 10 O py
72 -0.164665 3 C s 281 0.163242 10 O py
340 0.151527 15 H s 217 -0.142358 8 C s
278 0.130012 10 O pz 122 -0.127460 5 C s
339 0.127033 15 H s 218 -0.115627 8 C px
Vector 24 Occ=2.000000D+00 E=-5.756564D-01
MO Center= 1.4D-02, 5.3D-01, 5.5D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.160328 3 C px 179 -0.152094 7 Cl s
37 0.146614 2 C py 122 0.136710 5 C s
217 0.132496 8 C s 95 -0.123478 4 C py
310 0.122127 12 H s 64 -0.113884 3 C s
61 0.110635 3 C px 180 -0.110331 7 Cl s
Vector 25 Occ=2.000000D+00 E=-5.270244D-01
MO Center= -5.0D-01, 4.7D-01, 1.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.178090 6 C px 330 -0.150205 14 H s
217 0.136199 8 C s 148 0.126888 6 C px
6 0.125078 1 C s 122 0.125122 5 C s
329 -0.123522 14 H s 93 -0.114724 4 C s
151 -0.109498 6 C s 35 -0.101184 2 C s
Vector 26 Occ=2.000000D+00 E=-5.113736D-01
MO Center= -3.3D-01, 4.5D-01, -7.7D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.170856 6 C py 66 0.167704 3 C py
123 0.161963 5 C px 36 0.150208 2 C px
7 -0.144453 1 C px 94 -0.142595 4 C px
62 0.118267 3 C py 149 0.118485 6 C py
119 0.114437 5 C px 32 0.105916 2 C px
Vector 27 Occ=2.000000D+00 E=-4.789228D-01
MO Center= -8.5D-01, 2.5D-01, 9.7D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.203282 7 Cl py 8 0.150930 1 C py
64 0.151683 3 C s 182 -0.142229 7 Cl py
151 -0.122125 6 C s 180 -0.116837 7 Cl s
300 0.115870 11 H s 124 -0.114280 5 C py
299 0.110902 11 H s 188 0.106621 7 Cl py
Vector 28 Occ=2.000000D+00 E=-4.722714D-01
MO Center= 2.2D+00, 5.8D-01, -6.7D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.225865 1 C s 220 -0.221616 8 C pz
278 -0.158204 10 O pz 248 0.153726 9 O py
216 -0.150007 8 C pz 282 -0.131842 10 O pz
250 -0.130136 9 O s 277 0.125506 10 O py
72 -0.121533 3 C s 246 -0.117475 9 O s
Vector 29 Occ=2.000000D+00 E=-4.621511D-01
MO Center= -6.4D-01, 7.2D-02, -2.2D-03, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.180204 7 Cl py 95 -0.145112 4 C py
320 0.141951 13 H s 124 -0.133362 5 C py
37 -0.126487 2 C py 182 -0.123098 7 Cl py
300 -0.121802 11 H s 8 -0.119542 1 C py
7 0.113035 1 C px 180 -0.112394 7 Cl s
Vector 30 Occ=2.000000D+00 E=-4.614331D-01
MO Center= 2.2D+00, 8.5D-02, -2.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 0.238207 9 O s 246 0.195474 9 O s
219 0.187861 8 C py 248 -0.175598 9 O py
14 0.172020 1 C s 249 -0.171288 9 O pz
247 0.137994 9 O px 278 -0.132796 10 O pz
215 0.130863 8 C py 244 -0.127733 9 O py
Vector 31 Occ=2.000000D+00 E=-4.219086D-01
MO Center= -3.6D-01, 1.1D-01, 3.8D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.181730 7 Cl pz 125 0.175316 5 C pz
154 0.133477 6 C pz 130 -0.127736 5 C s
96 0.120144 4 C pz 14 0.118443 1 C s
225 -0.114953 8 C s 183 -0.113685 7 Cl pz
121 0.111603 5 C pz 129 0.112052 5 C pz
Vector 32 Occ=2.000000D+00 E=-4.208573D-01
MO Center= 1.2D-01, 8.5D-01, 1.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 -0.225655 10 O px 72 0.218306 3 C s
130 -0.191528 5 C s 280 -0.175541 10 O px
152 -0.155900 6 C px 272 -0.156480 10 O px
279 -0.151295 10 O s 36 -0.123735 2 C px
7 0.117467 1 C px 330 0.113481 14 H s
Vector 33 Occ=2.000000D+00 E=-3.971826D-01
MO Center= 7.4D-01, 4.6D-01, 4.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 0.201332 10 O px 130 0.173672 5 C s
72 -0.163554 3 C s 218 -0.160026 8 C px
280 0.159184 10 O px 279 0.150443 10 O s
225 0.149404 8 C s 248 -0.148624 9 O py
272 0.140617 10 O px 94 -0.137662 4 C px
Vector 34 Occ=2.000000D+00 E=-3.931426D-01
MO Center= -5.8D-01, 2.6D-01, -7.0D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.178095 3 C py 95 -0.166726 4 C py
191 -0.150605 7 Cl py 37 -0.147132 2 C py
153 -0.145023 6 C py 8 0.138148 1 C py
190 -0.131032 7 Cl px 62 0.125377 3 C py
124 0.124742 5 C py 300 0.119755 11 H s
Vector 35 Occ=2.000000D+00 E=-3.600057D-01
MO Center= -9.8D-01, -6.2D-01, 2.9D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.405086 7 Cl pz 183 -0.250876 7 Cl pz
195 0.245945 7 Cl pz 189 0.188055 7 Cl pz
72 0.171483 3 C s 38 -0.158939 2 C pz
67 -0.128187 3 C pz 9 -0.121361 1 C pz
42 -0.119109 2 C pz 34 -0.104254 2 C pz
Vector 36 Occ=2.000000D+00 E=-3.415875D-01
MO Center= 2.5D+00, 7.6D-01, -3.0D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.790342 3 C s 14 -0.488274 1 C s
130 -0.297693 5 C s 44 -0.293913 2 C px
278 0.279124 10 O pz 249 -0.261484 9 O pz
282 0.254992 10 O pz 253 -0.219477 9 O pz
274 0.190855 10 O pz 102 -0.181090 4 C px
Vector 37 Occ=2.000000D+00 E=-3.329050D-01
MO Center= -1.9D+00, -2.1D+00, 1.1D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.486348 7 Cl px 193 0.327673 7 Cl px
181 -0.304451 7 Cl px 191 -0.241816 7 Cl py
187 0.231982 7 Cl px 14 -0.225701 1 C s
194 -0.162757 7 Cl py 182 0.151619 7 Cl py
97 -0.123580 4 C s 155 0.117095 6 C s
Vector 38 Occ=2.000000D+00 E=-3.033790D-01
MO Center= 1.5D+00, 1.9D-01, -2.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.266733 9 O px 251 0.241791 9 O px
243 0.184586 9 O px 248 0.175797 9 O py
252 0.153123 9 O py 72 0.149849 3 C s
130 -0.149507 5 C s 244 0.122453 9 O py
9 -0.118277 1 C pz 154 -0.118161 6 C pz
Vector 39 Occ=2.000000D+00 E=-2.907961D-01
MO Center= 6.5D-01, 2.6D-01, -1.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.214199 9 O px 251 0.195149 9 O px
67 -0.174082 3 C pz 154 0.163564 6 C pz
96 -0.157412 4 C pz 9 0.152370 1 C pz
243 0.148289 9 O px 71 -0.135338 3 C pz
249 0.135520 9 O pz 158 0.134503 6 C pz
Vector 40 Occ=2.000000D+00 E=-2.776254D-01
MO Center= -1.0D+00, -3.7D-01, 9.6D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.324249 7 Cl pz 195 0.235241 7 Cl pz
125 -0.200768 5 C pz 38 0.198175 2 C pz
183 -0.197611 7 Cl pz 42 0.176029 2 C pz
129 -0.167207 5 C pz 189 0.151949 7 Cl pz
96 -0.145281 4 C pz 34 0.131058 2 C pz
Vector 41 Occ=0.000000D+00 E=-7.828491D-02
MO Center= 2.4D-01, 4.5D-01, -3.6D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.388091 3 C pz 162 0.288676 6 C pz
158 0.278753 6 C pz 71 0.251714 3 C pz
46 -0.228078 2 C pz 224 0.209870 8 C pz
154 0.202614 6 C pz 67 0.193828 3 C pz
104 -0.189281 4 C pz 42 -0.181969 2 C pz
Vector 42 Occ=0.000000D+00 E=-5.174555D-02
MO Center= -6.1D-01, 4.8D-01, 4.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -0.438002 2 C pz 17 0.424885 1 C pz
133 -0.384428 5 C pz 104 0.334987 4 C pz
13 0.317016 1 C pz 129 -0.315887 5 C pz
42 -0.296992 2 C pz 100 0.297985 4 C pz
341 -0.240320 15 H s 283 0.228717 10 O s
Vector 43 Occ=0.000000D+00 E=-2.693445D-02
MO Center= 9.5D-02, 2.7D+00, 4.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 -1.545552 11 H s 225 1.476034 8 C s
312 -1.359839 12 H s 43 1.211569 2 C s
132 1.197179 5 C py 73 -1.091937 3 C px
15 -1.082087 1 C px 72 -0.922141 3 C s
130 0.877187 5 C s 196 0.806891 7 Cl s
Vector 44 Occ=0.000000D+00 E=-6.401401D-03
MO Center= -1.5D+00, 1.2D+00, 3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.535342 5 C s 332 -2.083862 14 H s
196 -1.796762 7 Cl s 302 -1.797674 11 H s
160 -1.451115 6 C px 72 -1.428090 3 C s
45 -1.382775 2 C py 312 1.380308 12 H s
16 1.087552 1 C py 342 0.879011 15 H s
Vector 45 Occ=0.000000D+00 E= 9.156690D-05
MO Center= -2.3D+00, -1.6D+00, 4.2D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 5.872442 7 Cl s 132 4.813375 5 C py
72 -2.639478 3 C s 160 -2.184676 6 C px
131 2.159551 5 C px 225 2.078299 8 C s
332 -2.066900 14 H s 198 1.674487 7 Cl py
16 1.420512 1 C py 73 -1.250314 3 C px
Vector 46 Occ=0.000000D+00 E= 9.075104D-03
MO Center= -5.7D-01, 4.6D-01, 2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.552504 5 C s 14 -3.705914 1 C s
72 -3.216617 3 C s 322 -2.930969 13 H s
132 2.327167 5 C py 225 2.330718 8 C s
302 2.334771 11 H s 102 2.038016 4 C px
312 1.889458 12 H s 103 -1.808642 4 C py
Vector 47 Occ=0.000000D+00 E= 1.882508D-02
MO Center= 4.8D-01, 2.8D-01, -1.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.599649 1 C s 130 -2.334223 5 C s
322 1.204716 13 H s 103 1.111995 4 C py
74 -0.892478 3 C py 162 -0.857550 6 C pz
161 -0.819333 6 C py 132 -0.765143 5 C py
17 0.625022 1 C pz 102 -0.615397 4 C px
Vector 48 Occ=0.000000D+00 E= 2.407119D-02
MO Center= -4.6D-01, 7.4D-01, -3.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.569762 3 C s 14 -7.641172 1 C s
103 -3.991451 4 C py 332 3.876750 14 H s
322 -3.552641 13 H s 132 3.463955 5 C py
160 3.337577 6 C px 312 -2.985906 12 H s
15 -2.721048 1 C px 73 -2.666292 3 C px
Vector 49 Occ=0.000000D+00 E= 3.216850D-02
MO Center= -9.7D-01, 1.4D+00, 3.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 5.056981 11 H s 312 -4.417344 12 H s
16 -3.479839 1 C py 332 -3.463216 14 H s
15 2.844943 1 C px 45 2.585087 2 C py
103 2.418660 4 C py 160 -2.411306 6 C px
322 2.307683 13 H s 132 -2.063183 5 C py
Vector 50 Occ=0.000000D+00 E= 4.180725D-02
MO Center= -3.2D-01, -1.9D-01, -5.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.117744 3 C s 130 -6.061747 5 C s
102 -2.630951 4 C px 132 2.592770 5 C py
15 -2.568834 1 C px 14 -2.302109 1 C s
196 2.228534 7 Cl s 161 -2.113533 6 C py
322 1.712038 13 H s 73 -1.505945 3 C px
Vector 51 Occ=0.000000D+00 E= 4.595847D-02
MO Center= 1.2D-01, 4.9D-01, 4.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.866322 7 Cl s 312 -4.017981 12 H s
132 3.623452 5 C py 130 -3.423409 5 C s
45 2.688475 2 C py 131 2.411435 5 C px
322 1.951406 13 H s 159 -1.752720 6 C s
302 1.737699 11 H s 225 1.565487 8 C s
Vector 52 Occ=0.000000D+00 E= 6.158115D-02
MO Center= -4.4D-01, -7.0D-02, -3.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.702699 3 C s 312 -3.534475 12 H s
196 -2.962497 7 Cl s 16 -2.822668 1 C py
130 -2.808562 5 C s 45 2.743214 2 C py
302 2.699720 11 H s 132 -2.595329 5 C py
342 2.166074 15 H s 14 -2.103218 1 C s
Vector 53 Occ=0.000000D+00 E= 7.189353D-02
MO Center= 5.5D-01, 8.9D-01, 2.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.104647 3 C s 225 -7.375452 8 C s
132 -5.739592 5 C py 196 -5.578536 7 Cl s
159 4.756837 6 C s 131 -3.763676 5 C px
130 -3.089135 5 C s 302 2.724682 11 H s
226 2.620439 8 C px 74 -2.131222 3 C py
Vector 54 Occ=0.000000D+00 E= 7.357446D-02
MO Center= 2.3D-01, 2.2D-01, 3.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.373479 3 C s 225 -7.262371 8 C s
159 6.412731 6 C s 196 -5.364404 7 Cl s
14 -4.829541 1 C s 132 -3.858532 5 C py
131 -3.495282 5 C px 43 -3.064593 2 C s
226 3.008892 8 C px 15 2.882549 1 C px
Vector 55 Occ=0.000000D+00 E= 7.856175D-02
MO Center= -2.8D-01, -2.0D-01, 4.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.071342 3 C s 225 -10.115231 8 C s
159 9.696439 6 C s 43 -7.673883 2 C s
130 -6.240454 5 C s 73 6.174028 3 C px
16 5.153791 1 C py 102 -4.415454 4 C px
132 4.065173 5 C py 15 3.847734 1 C px
Vector 56 Occ=0.000000D+00 E= 8.383480D-02
MO Center= 1.6D-01, 1.4D+00, 3.2D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 12.511714 8 C s 72 -10.145565 3 C s
43 9.758477 2 C s 14 9.649308 1 C s
159 -8.271044 6 C s 161 -7.347779 6 C py
15 -4.816274 1 C px 312 -4.482257 12 H s
16 -4.092511 1 C py 73 -3.951466 3 C px
Vector 57 Occ=0.000000D+00 E= 9.376720D-02
MO Center= 4.2D-01, 1.8D-01, -2.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -15.069463 5 C s 72 13.795234 3 C s
225 -13.388144 8 C s 159 8.945215 6 C s
14 6.516350 1 C s 73 5.576706 3 C px
312 -5.320338 12 H s 44 4.808082 2 C px
102 -4.693963 4 C px 45 4.374216 2 C py
Vector 58 Occ=0.000000D+00 E= 9.757714D-02
MO Center= 5.6D-03, 8.2D-01, -9.9D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 10.066420 8 C s 72 -8.380734 3 C s
159 -7.738384 6 C s 226 -5.022148 8 C px
16 -4.713554 1 C py 302 4.706241 11 H s
44 -4.334782 2 C px 131 3.937855 5 C px
161 -3.211703 6 C py 101 -3.051986 4 C s
Vector 59 Occ=0.000000D+00 E= 1.015190D-01
MO Center= -1.7D+00, 1.9D+00, 1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 -8.084567 11 H s 16 7.391922 1 C py
130 6.041061 5 C s 132 6.031395 5 C py
14 -5.779678 1 C s 225 5.729387 8 C s
74 5.085150 3 C py 73 -4.984709 3 C px
15 -4.682034 1 C px 44 -4.076626 2 C px
Vector 60 Occ=0.000000D+00 E= 1.102917D-01
MO Center= -4.4D-01, 1.4D+00, -1.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.995841 3 C s 130 -19.281044 5 C s
225 -8.474140 8 C s 312 -8.429468 12 H s
196 7.837687 7 Cl s 45 7.316682 2 C py
160 6.619014 6 C px 132 5.828085 5 C py
332 5.244974 14 H s 102 -5.105423 4 C px
Vector 61 Occ=0.000000D+00 E= 1.117733D-01
MO Center= -8.3D-01, -1.3D-01, -6.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.651544 3 C s 130 -12.905271 5 C s
225 -9.047653 8 C s 159 5.570372 6 C s
160 4.820283 6 C px 332 4.533994 14 H s
226 3.272748 8 C px 103 -3.060157 4 C py
73 2.873354 3 C px 43 -2.615619 2 C s
Vector 62 Occ=0.000000D+00 E= 1.184017D-01
MO Center= -6.8D-01, 2.5D-02, 1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.217092 1 C s 225 -4.095556 8 C s
196 -3.747640 7 Cl s 132 -3.535080 5 C py
159 3.127693 6 C s 162 2.915507 6 C pz
73 2.756070 3 C px 15 2.440490 1 C px
44 2.272100 2 C px 72 -2.280001 3 C s
Vector 63 Occ=0.000000D+00 E= 1.212630D-01
MO Center= -2.4D+00, -1.5D-02, -3.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 33.581107 1 C s 72 -20.936463 3 C s
130 -15.328790 5 C s 131 11.450598 5 C px
160 -10.789371 6 C px 161 -9.822128 6 C py
332 -9.530076 14 H s 44 8.823358 2 C px
15 7.681237 1 C px 196 7.457972 7 Cl s
Vector 64 Occ=0.000000D+00 E= 1.224500D-01
MO Center= -2.4D-01, -5.3D-01, -8.1D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.099753 3 C s 196 7.739379 7 Cl s
14 -7.323899 1 C s 132 7.123270 5 C py
225 6.886532 8 C s 130 -5.858914 5 C s
44 -5.618819 2 C px 159 -5.007174 6 C s
103 -4.478135 4 C py 73 -3.958987 3 C px
Vector 65 Occ=0.000000D+00 E= 1.250752D-01
MO Center= -7.4D-01, -3.9D-01, -5.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.316935 5 C s 225 5.018832 8 C s
14 -4.574264 1 C s 72 -4.022137 3 C s
160 -4.014310 6 C px 159 -2.418665 6 C s
332 -2.344105 14 H s 75 -2.216395 3 C pz
44 -2.159766 2 C px 228 1.856942 8 C pz
Vector 66 Occ=0.000000D+00 E= 1.279762D-01
MO Center= -4.7D-01, -3.9D-01, 3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 5.348633 4 C py 14 -4.664271 1 C s
130 4.076434 5 C s 322 3.629924 13 H s
225 -3.245394 8 C s 75 3.043257 3 C pz
161 2.925932 6 C py 196 -2.873797 7 Cl s
43 -2.700322 2 C s 132 -2.700334 5 C py
Vector 67 Occ=0.000000D+00 E= 1.325409D-01
MO Center= 4.1D-01, -1.2D+00, -8.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.592832 1 C s 103 11.790562 4 C py
72 -11.487472 3 C s 322 11.036674 13 H s
130 -10.642001 5 C s 132 -7.998301 5 C py
225 -6.521421 8 C s 44 5.991724 2 C px
73 5.985233 3 C px 74 -5.984488 3 C py
Vector 68 Occ=0.000000D+00 E= 1.468603D-01
MO Center= 5.8D-01, 6.1D-01, -2.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.924528 5 C s 312 9.067578 12 H s
16 8.178659 1 C py 45 -7.693177 2 C py
43 -7.259189 2 C s 161 6.901215 6 C py
302 -5.867444 11 H s 14 -5.103160 1 C s
72 -4.940007 3 C s 227 4.884869 8 C py
Vector 69 Occ=0.000000D+00 E= 1.562033D-01
MO Center= -1.3D-01, 4.7D-01, 8.4D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.317185 5 C s 72 -21.134166 3 C s
15 10.367843 1 C px 103 7.900201 4 C py
161 7.399156 6 C py 196 -6.919990 7 Cl s
302 5.600859 11 H s 160 -5.500050 6 C px
73 4.842996 3 C px 102 4.835863 4 C px
Vector 70 Occ=0.000000D+00 E= 1.594694D-01
MO Center= -3.6D-01, 1.5D-01, 1.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.855009 3 C s 225 -15.384262 8 C s
159 11.871221 6 C s 14 -9.330831 1 C s
161 8.960080 6 C py 15 8.436999 1 C px
43 -5.627747 2 C s 302 5.348194 11 H s
226 5.183189 8 C px 312 -4.479829 12 H s
Vector 71 Occ=0.000000D+00 E= 1.630354D-01
MO Center= -1.2D-01, 1.1D+00, 2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.487298 5 C s 16 14.350189 1 C py
14 -12.483598 1 C s 43 -10.157613 2 C s
45 -9.174034 2 C py 161 9.112631 6 C py
159 8.512927 6 C s 102 7.990443 4 C px
225 -7.236233 8 C s 302 -6.260354 11 H s
Vector 72 Occ=0.000000D+00 E= 1.714925D-01
MO Center= -7.0D-01, 1.5D-01, -1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -27.168940 5 C s 14 25.856500 1 C s
225 -17.113603 8 C s 159 11.519076 6 C s
161 -11.409306 6 C py 44 10.422433 2 C px
73 8.022812 3 C px 131 7.805085 5 C px
196 7.099262 7 Cl s 43 -6.141490 2 C s
Vector 73 Occ=0.000000D+00 E= 1.772752D-01
MO Center= -1.9D-01, 7.3D-01, -4.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 34.064710 5 C s 72 -18.507336 3 C s
161 11.560145 6 C py 14 -10.646608 1 C s
102 10.283697 4 C px 15 9.880693 1 C px
16 7.597187 1 C py 75 6.903769 3 C pz
46 -5.944566 2 C pz 159 5.813565 6 C s
Vector 74 Occ=0.000000D+00 E= 1.814266D-01
MO Center= -3.9D-01, -4.5D-02, 1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.431869 5 C s 72 -19.252719 3 C s
133 7.590026 5 C pz 161 7.481988 6 C py
102 7.033770 4 C px 14 -6.026356 1 C s
16 5.249679 1 C py 15 4.863195 1 C px
162 -4.735486 6 C pz 74 4.681172 3 C py
Vector 75 Occ=0.000000D+00 E= 1.930572D-01
MO Center= -3.0D-01, 1.2D+00, 2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 53.706265 3 C s 14 -38.270655 1 C s
130 -18.297948 5 C s 44 -15.337955 2 C px
102 -14.083063 4 C px 132 13.895176 5 C py
103 -12.134123 4 C py 45 9.710582 2 C py
196 9.668731 7 Cl s 15 -6.489211 1 C px
Vector 76 Occ=0.000000D+00 E= 1.981047D-01
MO Center= -3.3D-02, 4.7D-01, 2.3D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 60.385152 3 C s 14 -35.114415 1 C s
131 -19.514336 5 C px 196 -16.917957 7 Cl s
225 -16.795406 8 C s 130 -12.337481 5 C s
44 -11.306181 2 C px 159 9.688089 6 C s
160 8.957876 6 C px 103 -8.544994 4 C py
Vector 77 Occ=0.000000D+00 E= 2.005411D-01
MO Center= -3.8D-01, 3.0D-01, 4.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 45.382889 1 C s 130 -27.832703 5 C s
132 -24.421612 5 C py 196 -17.371815 7 Cl s
225 -15.923852 8 C s 73 15.263837 3 C px
74 -11.742840 3 C py 161 -10.861207 6 C py
159 9.798553 6 C s 16 -9.248446 1 C py
Vector 78 Occ=0.000000D+00 E= 2.076525D-01
MO Center= 1.2D+00, 7.4D-01, 6.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.844132 1 C s 43 15.066260 2 C s
225 12.757612 8 C s 159 -12.645079 6 C s
161 -12.225507 6 C py 130 -10.724721 5 C s
15 -9.775271 1 C px 16 -9.042678 1 C py
72 -9.044926 3 C s 73 -6.519866 3 C px
Vector 79 Occ=0.000000D+00 E= 2.153379D-01
MO Center= -7.1D-01, 6.8D-01, -5.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 34.808015 3 C s 130 -32.223295 5 C s
15 -24.577132 1 C px 43 24.324195 2 C s
159 -24.353464 6 C s 73 -21.685534 3 C px
225 15.840403 8 C s 161 -13.810968 6 C py
45 13.569594 2 C py 16 -12.734556 1 C py
Vector 80 Occ=0.000000D+00 E= 2.361798D-01
MO Center= 6.0D-01, 1.2D+00, -1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 53.072191 8 C s 72 -47.370653 3 C s
159 -45.283793 6 C s 43 24.108284 2 C s
73 -20.675878 3 C px 16 -16.317018 1 C py
44 -15.892841 2 C px 15 -13.664705 1 C px
130 12.670771 5 C s 226 -12.708813 8 C px
Vector 81 Occ=0.000000D+00 E= 2.436947D-01
MO Center= -7.8D-01, 2.7D-01, 6.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.395741 1 C s 72 -22.763212 3 C s
43 22.411493 2 C s 161 -21.147143 6 C py
196 -20.086184 7 Cl s 225 17.027206 8 C s
159 -14.468735 6 C s 132 -12.819453 5 C py
16 -10.905420 1 C py 15 -10.532090 1 C px
Vector 82 Occ=0.000000D+00 E= 2.469543D-01
MO Center= 5.6D-02, 2.8D-01, -9.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 44.405620 8 C s 130 39.993218 5 C s
159 -34.793076 6 C s 72 -32.941193 3 C s
73 -23.276708 3 C px 43 21.174182 2 C s
14 -18.949897 1 C s 196 -16.761086 7 Cl s
44 -16.119199 2 C px 15 -15.318225 1 C px
Vector 83 Occ=0.000000D+00 E= 2.539201D-01
MO Center= -2.2D-01, 3.2D-01, 2.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 22.497891 8 C s 159 -19.687584 6 C s
130 -15.910901 5 C s 161 -15.807842 6 C py
14 15.191509 1 C s 72 -14.525879 3 C s
43 12.747385 2 C s 15 -12.600651 1 C px
131 10.281070 5 C px 132 7.159375 5 C py
Vector 84 Occ=0.000000D+00 E= 2.611238D-01
MO Center= -1.8D-01, 9.8D-02, -1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 39.549234 5 C s 72 -25.731288 3 C s
15 13.799867 1 C px 161 11.848565 6 C py
102 10.588564 4 C px 14 -9.984740 1 C s
160 -9.180589 6 C px 159 8.839537 6 C s
43 -7.671169 2 C s 16 7.489665 1 C py
Vector 85 Occ=0.000000D+00 E= 2.639512D-01
MO Center= -8.2D-02, 7.3D-01, -3.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 47.334156 3 C s 14 -31.299099 1 C s
130 -16.986424 5 C s 103 -15.271997 4 C py
45 14.896784 2 C py 44 -14.182359 2 C px
15 -13.237262 1 C px 131 -12.168546 5 C px
16 -11.254634 1 C py 43 11.051109 2 C s
Vector 86 Occ=0.000000D+00 E= 2.720745D-01
MO Center= 1.8D+00, 8.6D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -24.388944 8 C s 14 23.459995 1 C s
159 22.658561 6 C s 44 18.014700 2 C px
73 17.978322 3 C px 43 -16.679842 2 C s
72 -16.037591 3 C s 15 15.436488 1 C px
196 10.732301 7 Cl s 131 7.158809 5 C px
Vector 87 Occ=0.000000D+00 E= 2.851122D-01
MO Center= 2.2D+00, 5.4D-02, -7.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.036857 6 C s 15 11.630359 1 C px
225 -11.325459 8 C s 44 9.024761 2 C px
43 -7.478075 2 C s 73 6.621460 3 C px
161 6.523069 6 C py 196 6.540652 7 Cl s
72 -6.483465 3 C s 130 6.091722 5 C s
Vector 88 Occ=0.000000D+00 E= 2.930117D-01
MO Center= 4.1D-01, 7.2D-01, 7.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -50.695829 3 C s 14 47.322657 1 C s
44 16.343979 2 C px 131 14.418637 5 C px
103 13.014061 4 C py 161 -10.394761 6 C py
160 -9.848956 6 C px 102 9.255169 4 C px
74 -9.088552 3 C py 16 -8.244477 1 C py
Vector 89 Occ=0.000000D+00 E= 2.966196D-01
MO Center= 1.7D+00, 1.0D+00, 6.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.629307 1 C py 72 -12.987061 3 C s
45 -11.231012 2 C py 225 -10.702139 8 C s
130 10.438728 5 C s 14 9.718073 1 C s
44 8.684331 2 C px 159 7.941527 6 C s
302 -7.105575 11 H s 43 -6.981127 2 C s
Vector 90 Occ=0.000000D+00 E= 3.055011D-01
MO Center= 2.5D+00, 8.1D-01, -2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.569714 3 C s 130 -15.951706 5 C s
14 -13.248261 1 C s 45 10.042875 2 C py
44 -7.791380 2 C px 131 -7.451353 5 C px
160 7.206081 6 C px 74 -7.067745 3 C py
227 6.488446 8 C py 15 -5.822470 1 C px
Vector 91 Occ=0.000000D+00 E= 3.104428D-01
MO Center= 1.7D+00, 1.5D-01, -2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 21.778310 5 C s 72 -16.952803 3 C s
73 -9.332648 3 C px 16 8.178352 1 C py
102 7.314561 4 C px 45 -5.856556 2 C py
196 -5.075497 7 Cl s 302 -4.649145 11 H s
103 4.233085 4 C py 74 3.982075 3 C py
Vector 92 Occ=0.000000D+00 E= 3.149138D-01
MO Center= -4.4D-03, 2.9D-01, 2.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 22.201410 8 C s 44 -17.340756 2 C px
159 -16.866298 6 C s 43 13.619429 2 C s
14 -13.096181 1 C s 73 -12.013811 3 C px
103 -12.066415 4 C py 196 -11.285054 7 Cl s
160 -7.804451 6 C px 72 7.764492 3 C s
Vector 93 Occ=0.000000D+00 E= 3.236593D-01
MO Center= 7.5D-02, 1.6D-01, -2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 23.290515 5 C s 225 -16.580643 8 C s
72 -14.922454 3 C s 43 -14.139417 2 C s
159 13.867178 6 C s 102 13.255723 4 C px
44 12.926969 2 C px 16 12.400348 1 C py
160 10.843410 6 C px 161 10.359542 6 C py
Vector 94 Occ=0.000000D+00 E= 3.362033D-01
MO Center= 1.4D+00, 1.2D+00, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.421597 3 C s 130 -17.146594 5 C s
159 11.929953 6 C s 73 11.823475 3 C px
225 -11.474536 8 C s 283 -11.020184 10 O s
16 9.087067 1 C py 102 -9.094800 4 C px
132 8.814026 5 C py 160 8.628767 6 C px
Vector 95 Occ=0.000000D+00 E= 3.453040D-01
MO Center= 6.5D-01, -1.0D-01, -3.5D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 28.747118 1 C s 130 -24.976341 5 C s
225 -19.475128 8 C s 73 15.611337 3 C px
159 14.733448 6 C s 102 -13.170762 4 C px
15 11.900750 1 C px 44 11.159043 2 C px
131 10.959346 5 C px 74 -10.069696 3 C py
Vector 96 Occ=0.000000D+00 E= 3.634422D-01
MO Center= 9.8D-01, 2.0D-02, -1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.194330 6 C s 43 -7.354676 2 C s
15 6.756960 1 C px 225 -6.596025 8 C s
73 6.478090 3 C px 161 5.929022 6 C py
283 -5.753207 10 O s 254 5.628203 9 O s
102 -5.584483 4 C px 39 -5.336038 2 C s
Vector 97 Occ=0.000000D+00 E= 3.835705D-01
MO Center= 2.9D-01, -2.6D-01, -4.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.095618 3 C s 130 -18.637357 5 C s
15 -11.519028 1 C px 14 -9.603569 1 C s
102 -8.257635 4 C px 44 -7.851036 2 C px
103 -7.384819 4 C py 43 6.771344 2 C s
73 -5.444508 3 C px 159 -5.386335 6 C s
Vector 98 Occ=0.000000D+00 E= 4.000880D-01
MO Center= -2.9D-01, 7.2D-01, 1.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.643820 1 C s 73 11.685471 3 C px
159 7.509079 6 C s 225 -7.110863 8 C s
132 -6.590196 5 C py 283 -6.526280 10 O s
72 -6.171627 3 C s 15 5.762718 1 C px
39 5.720409 2 C s 44 4.553636 2 C px
Vector 99 Occ=0.000000D+00 E= 4.076643D-01
MO Center= -6.3D-01, -5.1D-01, 6.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.616631 3 C s 130 -15.227847 5 C s
225 -13.525246 8 C s 159 9.473516 6 C s
102 -7.680821 4 C px 73 5.377554 3 C px
39 -4.699935 2 C s 43 -3.997377 2 C s
103 -3.847505 4 C py 227 -3.852727 8 C py
Vector 100 Occ=0.000000D+00 E= 4.145365D-01
MO Center= 1.8D-02, -1.3D-01, -8.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.999678 3 C s 130 -18.001968 5 C s
102 -6.480758 4 C px 16 -4.625973 1 C py
45 4.441059 2 C py 225 -4.294822 8 C s
126 3.993701 5 C s 97 3.585752 4 C s
10 -3.428647 1 C s 68 3.301477 3 C s
Vector 101 Occ=0.000000D+00 E= 4.161931D-01
MO Center= -9.0D-01, -1.1D+00, -2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.002589 5 C s 254 5.026362 9 O s
74 4.888664 3 C py 16 4.663141 1 C py
126 -4.575439 5 C s 102 -4.222425 4 C px
221 -3.611420 8 C s 14 -3.245049 1 C s
132 2.995189 5 C py 39 2.762735 2 C s
Vector 102 Occ=0.000000D+00 E= 4.273573D-01
MO Center= -7.5D-01, -7.7D-02, -1.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -16.683882 3 C s 14 16.237233 1 C s
225 13.185738 8 C s 43 9.933955 2 C s
159 -9.562740 6 C s 161 -8.047224 6 C py
16 -6.375213 1 C py 160 -6.042372 6 C px
97 5.220289 4 C s 332 -4.543525 14 H s
Vector 103 Occ=0.000000D+00 E= 4.378215D-01
MO Center= -5.3D-01, -6.7D-01, -1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.891574 3 C s 159 6.333278 6 C s
102 -5.980308 4 C px 103 -5.251893 4 C py
73 4.885594 3 C px 225 -4.497860 8 C s
196 -4.472058 7 Cl s 227 -3.612659 8 C py
70 3.469833 3 C py 16 3.114554 1 C py
Vector 104 Occ=0.000000D+00 E= 4.416487D-01
MO Center= -1.4D+00, -1.3D+00, -2.5D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.759066 3 C s 130 -4.585383 5 C s
14 -3.031516 1 C s 44 -3.009236 2 C px
254 -2.910916 9 O s 126 2.814008 5 C s
10 2.304221 1 C s 103 -2.251503 4 C py
131 -2.033689 5 C px 45 1.962023 2 C py
Vector 105 Occ=0.000000D+00 E= 4.441117D-01
MO Center= -1.4D+00, -1.3D+00, 1.1D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -10.115235 8 C s 72 9.957582 3 C s
159 9.563498 6 C s 43 -7.691971 2 C s
73 7.228331 3 C px 14 -4.555762 1 C s
161 4.512197 6 C py 15 3.981384 1 C px
103 -3.800970 4 C py 16 3.622295 1 C py
Vector 106 Occ=0.000000D+00 E= 4.551172D-01
MO Center= -7.0D-01, 9.1D-01, 5.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.098571 3 C s 73 -13.796567 3 C px
43 11.663747 2 C s 159 -11.098747 6 C s
14 -10.425432 1 C s 225 7.449963 8 C s
15 -7.403164 1 C px 45 7.119092 2 C py
39 -6.089862 2 C s 130 -6.081345 5 C s
Vector 107 Occ=0.000000D+00 E= 4.635169D-01
MO Center= -6.4D-01, -8.0D-01, 1.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.004536 5 C s 72 -15.480596 3 C s
97 11.199681 4 C s 196 -9.918753 7 Cl s
14 -8.814348 1 C s 132 -8.534781 5 C py
161 8.318437 6 C py 103 7.265738 4 C py
131 -7.203060 5 C px 102 7.157595 4 C px
Vector 108 Occ=0.000000D+00 E= 4.721410D-01
MO Center= -8.7D-01, 1.6D-01, -2.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.233437 3 C s 130 -17.667079 5 C s
225 -9.271539 8 C s 102 -7.793382 4 C px
159 7.641207 6 C s 14 -7.370352 1 C s
155 -6.441655 6 C s 103 -5.780197 4 C py
196 5.534200 7 Cl s 132 5.293426 5 C py
Vector 109 Occ=0.000000D+00 E= 4.832066D-01
MO Center= -1.1D+00, -9.6D-02, 1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 17.674629 5 C s 72 -9.858014 3 C s
132 9.049473 5 C py 14 -7.918593 1 C s
196 7.949115 7 Cl s 15 7.187712 1 C px
10 6.858554 1 C s 161 6.829380 6 C py
159 6.599040 6 C s 43 -6.088402 2 C s
Vector 110 Occ=0.000000D+00 E= 4.886990D-01
MO Center= -4.6D-01, -1.4D-01, 1.1D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.787450 1 C s 130 -5.542382 5 C s
102 -4.986683 4 C px 10 -4.736518 1 C s
73 4.075865 3 C px 321 3.841743 13 H s
97 3.754032 4 C s 99 3.413404 4 C py
40 -3.356498 2 C px 45 -3.353806 2 C py
Vector 111 Occ=0.000000D+00 E= 4.969810D-01
MO Center= 1.8D-01, 6.4D-01, 2.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.114841 3 C s 225 -18.206224 8 C s
159 15.453592 6 C s 221 -14.776583 8 C s
43 -11.628127 2 C s 130 -10.740715 5 C s
73 8.027304 3 C px 16 7.506068 1 C py
39 6.256164 2 C s 102 -6.027375 4 C px
Vector 112 Occ=0.000000D+00 E= 5.033294D-01
MO Center= -6.7D-01, 1.1D+00, 9.1D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.902345 3 C s 130 -17.498573 5 C s
225 -16.203814 8 C s 159 10.099885 6 C s
221 -8.017418 8 C s 131 -6.035816 5 C px
283 5.402260 10 O s 102 -5.236709 4 C px
132 -4.209942 5 C py 14 -4.096955 1 C s
Vector 113 Occ=0.000000D+00 E= 5.182874D-01
MO Center= -1.9D-01, 4.4D-01, 2.5D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.419623 3 C s 130 -16.040105 5 C s
225 -15.967523 8 C s 159 9.844202 6 C s
131 -6.060066 5 C px 68 -4.989863 3 C s
102 -4.798631 4 C px 196 -4.718129 7 Cl s
126 4.576908 5 C s 226 4.508840 8 C px
Vector 114 Occ=0.000000D+00 E= 5.270057D-01
MO Center= -9.5D-01, -8.4D-01, 5.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.205423 3 C s 130 -22.660826 5 C s
196 -20.190576 7 Cl s 132 -17.015114 5 C py
126 12.127175 5 C s 131 -10.195118 5 C px
225 -9.924279 8 C s 43 6.912429 2 C s
16 -6.862809 1 C py 102 -6.358863 4 C px
Vector 115 Occ=0.000000D+00 E= 5.374882D-01
MO Center= 1.7D-01, 9.4D-01, 4.1D-03, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 8.710117 8 C s 196 -7.672036 7 Cl s
159 -7.535282 6 C s 132 -5.737857 5 C py
44 -5.637721 2 C px 43 5.606730 2 C s
72 -5.585666 3 C s 341 5.015425 15 H s
283 -4.077668 10 O s 221 3.724847 8 C s
Vector 116 Occ=0.000000D+00 E= 5.505131D-01
MO Center= 4.5D-02, 3.9D-01, -2.1D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 10.907366 8 C s 72 -9.610832 3 C s
159 -8.227977 6 C s 132 5.368331 5 C py
155 -5.048861 6 C s 196 4.480823 7 Cl s
73 -4.264110 3 C px 43 4.205129 2 C s
97 4.012430 4 C s 221 3.990669 8 C s
Vector 117 Occ=0.000000D+00 E= 5.621526D-01
MO Center= 3.9D-01, 1.8D-01, -6.0D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.955243 3 C s 14 -11.872659 1 C s
68 -10.493197 3 C s 225 -10.391430 8 C s
130 -8.844717 5 C s 159 7.492546 6 C s
39 5.972450 2 C s 43 -5.541783 2 C s
131 -4.553547 5 C px 102 -4.510077 4 C px
Vector 118 Occ=0.000000D+00 E= 5.751214D-01
MO Center= -8.1D-02, 3.0D-01, 1.8D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.547741 3 C s 130 -15.619044 5 C s
10 10.246703 1 C s 15 -9.446054 1 C px
102 -8.619926 4 C px 45 8.307838 2 C py
14 -8.171633 1 C s 159 -7.458073 6 C s
155 -7.344363 6 C s 44 -7.120388 2 C px
Vector 119 Occ=0.000000D+00 E= 5.793935D-01
MO Center= -5.2D-01, 5.7D-01, 1.1D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 5.926476 8 C s 14 -4.807609 1 C s
130 4.440903 5 C s 16 3.504201 1 C py
10 3.459158 1 C s 68 -3.199977 3 C s
102 2.184761 4 C px 132 2.019773 5 C py
161 2.003047 6 C py 254 -1.996434 9 O s
Vector 120 Occ=0.000000D+00 E= 5.877924D-01
MO Center= -1.5D-01, 8.9D-01, 1.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.309581 5 C s 39 -13.739728 2 C s
196 -10.700911 7 Cl s 10 10.296784 1 C s
68 8.485853 3 C s 72 -6.126687 3 C s
14 -5.726645 1 C s 132 -5.653051 5 C py
221 -5.240475 8 C s 161 4.898486 6 C py
Vector 121 Occ=0.000000D+00 E= 5.961763D-01
MO Center= -4.3D-01, 1.3D+00, -2.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 9.792125 1 C py 221 8.283366 8 C s
44 8.173875 2 C px 14 7.704958 1 C s
10 7.226512 1 C s 196 6.908036 7 Cl s
132 6.515842 5 C py 72 -6.392576 3 C s
301 -6.000184 11 H s 302 -5.005360 11 H s
Vector 122 Occ=0.000000D+00 E= 6.027678D-01
MO Center= -2.0D-01, 1.1D+00, -3.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.979427 3 C s 14 -22.576333 1 C s
225 -10.431468 8 C s 161 10.027037 6 C py
159 9.462663 6 C s 10 9.143253 1 C s
131 -7.648100 5 C px 43 -7.007472 2 C s
155 -6.579366 6 C s 39 -5.104740 2 C s
Vector 123 Occ=0.000000D+00 E= 6.111222D-01
MO Center= -8.5D-01, 8.2D-01, 3.6D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.467214 5 C s 14 -10.114737 1 C s
16 8.518986 1 C py 43 -6.826022 2 C s
155 -6.745582 6 C s 45 -6.413308 2 C py
72 -6.314063 3 C s 132 6.102278 5 C py
39 5.794591 2 C s 15 5.461397 1 C px
Vector 124 Occ=0.000000D+00 E= 6.187127D-01
MO Center= -4.0D-02, 3.7D-01, 1.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.436321 3 C s 159 7.687538 6 C s
225 -7.631537 8 C s 155 -7.272296 6 C s
39 6.389954 2 C s 73 5.492016 3 C px
102 -5.460020 4 C px 16 5.036209 1 C py
126 4.883469 5 C s 97 -4.694422 4 C s
Vector 125 Occ=0.000000D+00 E= 6.290854D-01
MO Center= 6.1D-01, 1.0D+00, -3.6D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 10.436372 1 C px 225 -9.262117 8 C s
159 8.943133 6 C s 43 -7.480262 2 C s
73 7.201718 3 C px 45 -5.859787 2 C py
221 -5.837134 8 C s 126 5.547860 5 C s
72 -5.395259 3 C s 14 5.091199 1 C s
Vector 126 Occ=0.000000D+00 E= 6.342375D-01
MO Center= -6.8D-01, -3.2D-01, 5.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 17.937483 7 Cl s 130 16.737749 5 C s
132 14.201138 5 C py 14 -12.203926 1 C s
72 -12.020348 3 C s 43 -9.882910 2 C s
161 8.828515 6 C py 221 8.673874 8 C s
16 7.322687 1 C py 180 -7.174275 7 Cl s
Vector 127 Occ=0.000000D+00 E= 6.409515D-01
MO Center= -1.0D+00, -4.8D-01, 1.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 20.741392 8 C s 130 20.215757 5 C s
159 -15.620575 6 C s 14 -14.670311 1 C s
126 -13.200112 5 C s 73 -13.031962 3 C px
196 -12.684157 7 Cl s 43 10.453927 2 C s
155 10.080751 6 C s 72 -9.737286 3 C s
Vector 128 Occ=0.000000D+00 E= 6.461711D-01
MO Center= -7.8D-01, 4.4D-01, 1.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.362684 3 C s 196 -5.932227 7 Cl s
130 -5.750541 5 C s 225 -5.007944 8 C s
102 -4.464793 4 C px 14 -4.301930 1 C s
68 -4.161541 3 C s 159 4.019841 6 C s
221 3.947582 8 C s 132 -3.372563 5 C py
Vector 129 Occ=0.000000D+00 E= 6.510755D-01
MO Center= -1.1D+00, 5.0D-01, -3.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 41.061448 3 C s 14 -21.368900 1 C s
130 -14.654939 5 C s 160 14.042919 6 C px
225 -11.103011 8 C s 45 9.794525 2 C py
131 -9.757665 5 C px 155 -9.341387 6 C s
103 -7.762050 4 C py 68 -7.288208 3 C s
Vector 130 Occ=0.000000D+00 E= 6.622975D-01
MO Center= -5.4D-01, 7.4D-01, -6.4D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 20.921173 8 C s 159 -18.120416 6 C s
73 -13.485496 3 C px 72 -13.035043 3 C s
43 10.564585 2 C s 15 -9.560597 1 C px
130 7.412945 5 C s 44 -6.946062 2 C px
155 6.575783 6 C s 161 -5.889180 6 C py
Vector 131 Occ=0.000000D+00 E= 6.669237D-01
MO Center= -1.6D-01, -4.9D-01, -7.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 34.979197 1 C s 72 -22.711010 3 C s
103 15.484267 4 C py 130 -14.092855 5 C s
132 -12.166322 5 C py 16 -10.902979 1 C py
74 -10.844217 3 C py 131 10.006897 5 C px
160 -9.397799 6 C px 161 -8.701808 6 C py
Vector 132 Occ=0.000000D+00 E= 6.841153D-01
MO Center= 3.6D-01, 2.8D-01, 4.2D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 9.145138 8 C s 97 8.912118 4 C s
10 -7.563969 1 C s 72 5.484092 3 C s
155 -4.766628 6 C s 160 4.582019 6 C px
196 -4.580273 7 Cl s 103 -4.317398 4 C py
73 3.859313 3 C px 225 -3.859525 8 C s
Vector 133 Occ=0.000000D+00 E= 6.846983D-01
MO Center= -2.9D-01, 4.6D-01, -3.5D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.860146 5 C s 196 -10.198216 7 Cl s
225 8.907472 8 C s 45 -8.211726 2 C py
221 7.632241 8 C s 159 -7.197127 6 C s
68 -6.686279 3 C s 72 -6.632604 3 C s
43 6.032653 2 C s 102 5.792951 4 C px
Vector 134 Occ=0.000000D+00 E= 7.030381D-01
MO Center= 1.4D-01, 2.3D-01, -7.0D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.695570 1 C s 225 -7.924696 8 C s
44 7.300857 2 C px 221 -6.645120 8 C s
72 -6.039102 3 C s 159 5.979754 6 C s
254 5.947709 9 O s 68 5.535145 3 C s
126 -5.034688 5 C s 39 -4.236495 2 C s
Vector 135 Occ=0.000000D+00 E= 7.239325D-01
MO Center= 1.4D-01, 3.5D-01, -3.8D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.290094 3 C s 14 -10.964507 1 C s
97 9.916489 4 C s 225 9.424651 8 C s
44 -8.142603 2 C px 15 -7.505494 1 C px
159 -6.930081 6 C s 196 -6.501932 7 Cl s
68 -6.129250 3 C s 155 6.083740 6 C s
Vector 136 Occ=0.000000D+00 E= 7.257836D-01
MO Center= 5.2D-01, 5.2D-01, -9.7D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.588204 3 C s 39 8.920153 2 C s
130 -8.524712 5 C s 69 7.053317 3 C px
222 6.934421 8 C px 221 -5.620248 8 C s
68 5.463962 3 C s 196 3.490903 7 Cl s
41 -3.142526 2 C py 45 2.902230 2 C py
Vector 137 Occ=0.000000D+00 E= 7.348651D-01
MO Center= -2.5D-01, 2.7D-01, -2.1D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.080900 1 C s 126 8.185556 5 C s
97 -7.577247 4 C s 130 -6.469018 5 C s
72 -5.996236 3 C s 16 -5.719161 1 C py
68 5.239281 3 C s 155 -5.211903 6 C s
74 -5.087661 3 C py 223 -3.926053 8 C py
Vector 138 Occ=0.000000D+00 E= 7.443108D-01
MO Center= -5.8D-01, 6.3D-01, 4.8D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.304055 5 C s 97 -10.934604 4 C s
225 9.475717 8 C s 16 -9.009847 1 C py
43 8.095984 2 C s 159 -8.030716 6 C s
155 -7.605094 6 C s 39 -7.390791 2 C s
68 7.137565 3 C s 10 6.626794 1 C s
Vector 139 Occ=0.000000D+00 E= 7.685774D-01
MO Center= -5.7D-01, 1.0D-01, -4.8D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.879953 5 C s 10 6.804899 1 C s
68 6.360220 3 C s 155 -5.766327 6 C s
97 -4.952202 4 C s 39 -4.314756 2 C s
221 -3.885201 8 C s 72 3.322872 3 C s
14 -3.027346 1 C s 160 -2.962746 6 C px
Vector 140 Occ=0.000000D+00 E= 7.798868D-01
MO Center= 1.3D-01, 5.6D-01, 1.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.313492 1 C s 130 -11.384109 5 C s
70 -9.839305 3 C py 39 8.901837 2 C s
157 6.843227 6 C py 127 -5.835775 5 C px
99 -5.772860 4 C py 97 -5.741627 4 C s
161 -5.743147 6 C py 72 -5.673724 3 C s
Vector 141 Occ=0.000000D+00 E= 8.005838D-01
MO Center= -1.2D-01, 3.5D-01, -8.6D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.365775 3 C s 225 7.887052 8 C s
159 -7.814531 6 C s 43 6.844683 2 C s
221 -6.436465 8 C s 39 -6.160353 2 C s
44 -6.000408 2 C px 15 -5.939360 1 C px
130 -5.832165 5 C s 73 -5.711909 3 C px
Vector 142 Occ=0.000000D+00 E= 8.282219D-01
MO Center= 6.2D-01, 1.0D+00, 2.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.042330 3 C s 39 6.964858 2 C s
10 -6.270515 1 C s 97 -5.718477 4 C s
223 4.785721 8 C py 40 -4.387441 2 C px
283 -3.770558 10 O s 11 -3.592294 1 C px
250 3.381449 9 O s 221 -3.209362 8 C s
Vector 143 Occ=0.000000D+00 E= 8.401083D-01
MO Center= 4.5D-01, 6.6D-01, 8.0D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 7.767142 3 C py 68 7.447362 3 C s
39 -6.789872 2 C s 98 5.769163 4 C px
127 4.765473 5 C px 40 -4.520751 2 C px
128 -3.398150 5 C py 157 -3.387900 6 C py
41 2.831978 2 C py 126 2.667471 5 C s
Vector 144 Occ=0.000000D+00 E= 8.562850D-01
MO Center= 6.6D-02, 4.5D-01, 1.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.537543 3 C s 72 10.193945 3 C s
221 -6.387264 8 C s 283 5.248065 10 O s
97 -4.933929 4 C s 130 -4.929455 5 C s
196 -4.760648 7 Cl s 156 3.959923 6 C px
70 -3.925196 3 C py 132 -3.916138 5 C py
Vector 145 Occ=0.000000D+00 E= 8.762824D-01
MO Center= 5.1D-01, 5.3D-01, 1.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 8.747564 3 C py 223 -6.491360 8 C py
40 -5.914046 2 C px 39 -5.782536 2 C s
69 -5.137581 3 C px 68 5.050843 3 C s
127 4.855187 5 C px 130 4.642714 5 C s
155 4.451487 6 C s 283 4.466353 10 O s
Vector 146 Occ=0.000000D+00 E= 8.860514D-01
MO Center= -5.6D-02, 3.6D-01, -1.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.057943 3 C s 97 -8.793958 4 C s
225 -8.595086 8 C s 159 7.984727 6 C s
70 -6.567350 3 C py 99 -5.057572 4 C py
72 4.520744 3 C s 44 4.321823 2 C px
223 4.061060 8 C py 73 3.712857 3 C px
Vector 147 Occ=0.000000D+00 E= 9.045826D-01
MO Center= -5.5D-01, -3.0D-01, 8.0D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 -8.639948 5 C px 97 8.373186 4 C s
155 -7.151807 6 C s 159 4.821143 6 C s
225 -4.578362 8 C s 180 -4.549240 7 Cl s
15 3.276859 1 C px 43 -3.227590 2 C s
73 3.036177 3 C px 40 -3.018371 2 C px
Vector 148 Occ=0.000000D+00 E= 9.166011D-01
MO Center= -9.6D-01, -4.8D-01, 8.0D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 8.160777 7 Cl s 225 -6.869129 8 C s
39 -6.336493 2 C s 159 5.812506 6 C s
155 -5.333949 6 C s 72 4.272874 3 C s
41 3.939162 2 C py 126 3.847749 5 C s
70 3.699330 3 C py 14 3.501787 1 C s
Vector 149 Occ=0.000000D+00 E= 9.500348D-01
MO Center= 2.8D-01, 2.5D-01, 9.7D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.510815 4 C s 70 6.977276 3 C py
221 5.132082 8 C s 39 -4.730277 2 C s
128 4.115822 5 C py 180 4.048446 7 Cl s
127 -3.819138 5 C px 69 -3.028299 3 C px
254 -2.563306 9 O s 223 -2.538050 8 C py
Vector 150 Occ=0.000000D+00 E= 9.581235D-01
MO Center= 3.6D-01, 2.7D-01, -7.9D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.590354 4 C s 70 9.018658 3 C py
72 7.561647 3 C s 221 -6.167394 8 C s
283 5.946479 10 O s 130 -5.359527 5 C s
126 -5.134904 5 C s 10 -4.614203 1 C s
223 -4.502792 8 C py 68 -4.464325 3 C s
Vector 151 Occ=0.000000D+00 E= 9.829030D-01
MO Center= -7.5D-01, 5.6D-01, -1.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.944261 4 C s 39 -8.538737 2 C s
10 6.223603 1 C s 70 5.468244 3 C py
155 -5.452516 6 C s 130 -5.415129 5 C s
127 -4.824982 5 C px 99 4.612678 4 C py
12 -4.407185 1 C py 41 3.543938 2 C py
Vector 152 Occ=0.000000D+00 E= 9.878430D-01
MO Center= 5.5D-01, 6.2D-01, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.510950 2 C s 180 5.849972 7 Cl s
128 5.738586 5 C py 130 5.262948 5 C s
97 -4.459057 4 C s 222 -4.212722 8 C px
250 3.970421 9 O s 99 -3.747357 4 C py
225 3.547429 8 C s 72 -3.094498 3 C s
Vector 153 Occ=0.000000D+00 E= 1.005456D+00
MO Center= -1.1D-02, 5.8D-01, 2.0D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.843073 1 C s 39 -8.621223 2 C s
155 -8.246475 6 C s 97 5.285548 4 C s
68 4.981908 3 C s 14 4.868657 1 C s
12 -4.576922 1 C py 127 -4.564472 5 C px
130 -4.459369 5 C s 41 3.963998 2 C py
Vector 154 Occ=0.000000D+00 E= 1.015745D+00
MO Center= 1.1D+00, 9.0D-01, 1.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -3.855828 6 C s 69 3.774260 3 C px
128 3.464852 5 C py 283 -3.469680 10 O s
10 3.335638 1 C s 156 -3.004528 6 C px
159 2.975800 6 C s 180 2.474274 7 Cl s
126 2.458132 5 C s 73 2.296195 3 C px
Vector 155 Occ=0.000000D+00 E= 1.029396D+00
MO Center= -2.3D-01, 6.5D-01, -6.8D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.053622 1 C s 14 4.798613 1 C s
127 -3.897786 5 C px 97 3.769510 4 C s
132 -3.610568 5 C py 196 -3.506331 7 Cl s
155 -3.130662 6 C s 68 2.901084 3 C s
98 -2.908477 4 C px 12 -2.854330 1 C py
Vector 156 Occ=0.000000D+00 E= 1.046917D+00
MO Center= -3.7D-02, 5.8D-01, 1.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.489552 6 C s 221 6.794101 8 C s
69 -6.734145 3 C px 130 5.135890 5 C s
97 -4.777100 4 C s 156 4.276557 6 C px
10 -3.622133 1 C s 102 3.511249 4 C px
128 -3.451702 5 C py 98 2.788040 4 C px
Vector 157 Occ=0.000000D+00 E= 1.052649D+00
MO Center= -5.1D-02, 3.4D-01, -9.4D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 9.250403 8 C s 69 -8.045182 3 C px
155 5.385462 6 C s 97 -4.402970 4 C s
98 3.452623 4 C px 225 3.232660 8 C s
128 -3.212255 5 C py 222 -2.900677 8 C px
156 2.848049 6 C px 159 -2.842210 6 C s
Vector 158 Occ=0.000000D+00 E= 1.073062D+00
MO Center= 1.1D+00, 7.9D-01, 1.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 8.013173 10 O s 250 4.579303 9 O s
283 -4.347574 10 O s 73 4.323692 3 C px
221 -4.027948 8 C s 155 3.605740 6 C s
130 -3.124413 5 C s 14 3.083612 1 C s
126 -3.048239 5 C s 68 3.003406 3 C s
Vector 159 Occ=0.000000D+00 E= 1.076223D+00
MO Center= 1.5D+00, 7.7D-01, 3.8D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.716832 2 C s 72 12.442903 3 C s
10 -10.520409 1 C s 14 -8.338547 1 C s
155 8.346630 6 C s 68 -7.227668 3 C s
44 -5.857309 2 C px 41 -5.120891 2 C py
130 -4.366119 5 C s 126 -4.250064 5 C s
Vector 160 Occ=0.000000D+00 E= 1.083335D+00
MO Center= -1.4D-02, 1.3D+00, -3.0D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.088440 3 C s 225 -9.544088 8 C s
39 -8.237820 2 C s 159 7.385330 6 C s
70 6.320687 3 C py 130 -6.032126 5 C s
10 5.595966 1 C s 97 5.598961 4 C s
73 5.323501 3 C px 155 4.216510 6 C s
Vector 161 Occ=0.000000D+00 E= 1.097468D+00
MO Center= 1.2D+00, 8.3D-01, 1.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.524379 3 C s 130 -8.499288 5 C s
68 7.797829 3 C s 97 6.891449 4 C s
39 -6.075458 2 C s 70 5.074541 3 C py
102 -4.866763 4 C px 126 -4.491542 5 C s
127 -4.356865 5 C px 40 -4.300950 2 C px
Vector 162 Occ=0.000000D+00 E= 1.114185D+00
MO Center= 1.1D+00, 2.5D-01, -2.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 18.526577 6 C s 39 16.837892 2 C s
10 -14.435384 1 C s 72 14.480169 3 C s
68 -12.098371 3 C s 130 -12.156712 5 C s
225 -10.558790 8 C s 69 8.528748 3 C px
159 8.447007 6 C s 126 -7.838205 5 C s
Vector 163 Occ=0.000000D+00 E= 1.132043D+00
MO Center= 1.2D+00, 7.8D-01, -3.9D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -8.742952 8 C s 72 8.073592 3 C s
279 -7.322873 10 O s 130 -7.211066 5 C s
159 6.013170 6 C s 126 -5.690398 5 C s
10 -5.276853 1 C s 39 4.580383 2 C s
221 4.052350 8 C s 155 3.367080 6 C s
Vector 164 Occ=0.000000D+00 E= 1.140177D+00
MO Center= 1.1D+00, 5.2D-01, -2.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 17.340530 4 C s 126 -12.244891 5 C s
10 -11.070849 1 C s 68 -10.587377 3 C s
72 -8.850464 3 C s 155 7.801810 6 C s
99 5.293129 4 C py 98 -5.214875 4 C px
14 4.759075 1 C s 254 4.722874 9 O s
Vector 165 Occ=0.000000D+00 E= 1.155130D+00
MO Center= 7.4D-01, 6.4D-01, 9.8D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -28.432039 4 C s 10 26.419182 1 C s
126 18.306123 5 C s 39 -17.863044 2 C s
68 17.802861 3 C s 155 -17.660633 6 C s
14 -12.163118 1 C s 69 -9.696457 3 C px
99 -9.469960 4 C py 12 -9.196357 1 C py
Vector 166 Occ=0.000000D+00 E= 1.162754D+00
MO Center= 4.5D-01, 4.8D-01, 1.9D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 33.382233 2 C s 97 30.906113 4 C s
155 30.398824 6 C s 68 -28.970411 3 C s
126 -27.745984 5 C s 10 -26.122770 1 C s
69 20.844591 3 C px 41 -14.325908 2 C py
99 13.912592 4 C py 156 13.296713 6 C px
Vector 167 Occ=0.000000D+00 E= 1.166649D+00
MO Center= 9.6D-01, 1.8D-02, -1.8D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.615815 3 C s 68 -9.081931 3 C s
126 -6.745556 5 C s 130 -6.755424 5 C s
155 6.128244 6 C s 221 5.014882 8 C s
157 -4.107603 6 C py 102 -3.717023 4 C px
14 -3.404902 1 C s 128 -3.336294 5 C py
Vector 168 Occ=0.000000D+00 E= 1.172592D+00
MO Center= 2.8D-01, 6.5D-01, 2.4D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 21.707908 5 C s 39 -17.660910 2 C s
68 14.447992 3 C s 97 -12.644302 4 C s
155 -10.419380 6 C s 10 9.841533 1 C s
98 9.412706 4 C px 127 6.793972 5 C px
156 -6.585183 6 C px 72 6.460593 3 C s
Vector 169 Occ=0.000000D+00 E= 1.192609D+00
MO Center= 3.8D-01, 1.2D-01, -1.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.868693 3 C s 130 -14.531228 5 C s
39 -9.879876 2 C s 221 -9.219894 8 C s
126 8.474080 5 C s 68 8.218849 3 C s
132 -5.345694 5 C py 225 -5.348841 8 C s
250 5.115358 9 O s 41 4.630401 2 C py
Vector 170 Occ=0.000000D+00 E= 1.204137D+00
MO Center= 7.0D-01, 8.0D-01, -1.5D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.173095 3 C s 10 15.149502 1 C s
155 -14.774553 6 C s 221 -11.261980 8 C s
222 7.833639 8 C px 159 6.501641 6 C s
43 -6.402326 2 C s 73 6.368252 3 C px
156 -6.367407 6 C px 69 6.038368 3 C px
Vector 171 Occ=0.000000D+00 E= 1.229044D+00
MO Center= 5.1D-01, 8.7D-01, -9.2D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.105381 3 C s 14 -11.730657 1 C s
225 -10.817425 8 C s 131 -7.395403 5 C px
130 -6.795219 5 C s 10 6.541837 1 C s
159 5.927630 6 C s 221 -4.986238 8 C s
68 -4.291804 3 C s 250 -4.119978 9 O s
Vector 172 Occ=0.000000D+00 E= 1.238573D+00
MO Center= 1.5D+00, 2.2D-01, -1.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.063908 3 C s 126 10.875019 5 C s
155 -9.132521 6 C s 10 7.813211 1 C s
14 -7.819444 1 C s 69 -6.979427 3 C px
130 -6.276851 5 C s 44 -5.677435 2 C px
97 -5.681436 4 C s 98 5.386086 4 C px
Vector 173 Occ=0.000000D+00 E= 1.248912D+00
MO Center= 3.1D-01, 5.8D-01, -1.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.123935 3 C s 130 -10.161636 5 C s
126 9.671269 5 C s 221 -8.219711 8 C s
11 5.897540 1 C px 157 4.867715 6 C py
40 4.542607 2 C px 15 -4.242898 1 C px
43 4.116580 2 C s 98 4.067330 4 C px
Vector 174 Occ=0.000000D+00 E= 1.272951D+00
MO Center= -4.1D-01, 9.5D-01, 1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.594680 3 C s 159 10.689562 6 C s
11 -10.104240 1 C px 40 -9.415418 2 C px
225 -9.100317 8 C s 39 8.463811 2 C s
43 -8.490720 2 C s 15 7.696500 1 C px
130 7.073799 5 C s 155 -6.409682 6 C s
Vector 175 Occ=0.000000D+00 E= 1.286609D+00
MO Center= -4.5D-01, 7.6D-01, 1.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -9.310859 8 C s 39 8.498227 2 C s
10 -7.515594 1 C s 225 -6.821196 8 C s
159 6.475956 6 C s 69 6.438462 3 C px
126 6.355784 5 C s 14 4.800425 1 C s
73 4.268554 3 C px 222 4.193148 8 C px
Vector 176 Occ=0.000000D+00 E= 1.292494D+00
MO Center= -6.8D-01, 5.3D-01, -2.8D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.488403 3 C s 130 -11.533471 5 C s
126 11.144041 5 C s 225 -8.295535 8 C s
68 -4.794113 3 C s 159 4.664314 6 C s
97 -4.437004 4 C s 155 -3.789976 6 C s
102 -3.289569 4 C px 122 -3.174372 5 C s
Vector 177 Occ=0.000000D+00 E= 1.304749D+00
MO Center= 3.9D-01, 6.1D-01, -1.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.107241 3 C s 155 -9.781403 6 C s
221 -9.137870 8 C s 68 -8.353864 3 C s
159 7.348643 6 C s 225 -6.995473 8 C s
39 6.634772 2 C s 130 -6.508103 5 C s
14 -6.382205 1 C s 250 5.994663 9 O s
Vector 178 Occ=0.000000D+00 E= 1.317079D+00
MO Center= -7.7D-01, 1.1D+00, 3.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 14.492788 1 C s 14 -10.275537 1 C s
72 7.454152 3 C s 157 -6.886350 6 C py
97 -4.882829 4 C s 221 -4.682951 8 C s
126 -4.637322 5 C s 12 -4.420657 1 C py
130 3.972136 5 C s 127 3.853878 5 C px
Vector 179 Occ=0.000000D+00 E= 1.333736D+00
MO Center= -3.5D-01, 7.3D-01, 1.7D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 14.624647 3 C s 72 -9.123916 3 C s
10 -8.535117 1 C s 14 6.762352 1 C s
225 5.172714 8 C s 157 5.120910 6 C py
126 4.995921 5 C s 99 -4.491498 4 C py
159 -4.380548 6 C s 97 -4.165829 4 C s
Vector 180 Occ=0.000000D+00 E= 1.341517D+00
MO Center= -7.1D-01, 1.2D-01, -1.4D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.443569 4 C s 126 -10.694057 5 C s
132 -5.226927 5 C py 196 -5.109350 7 Cl s
68 4.564201 3 C s 98 -4.384467 4 C px
127 -4.305625 5 C px 72 4.017298 3 C s
128 -3.743352 5 C py 39 -3.683605 2 C s
Vector 181 Occ=0.000000D+00 E= 1.348036D+00
MO Center= -3.5D-01, 3.7D-01, 1.1D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.375174 4 C s 132 -6.271939 5 C py
196 -5.842996 7 Cl s 68 -3.767610 3 C s
72 3.376972 3 C s 73 3.241238 3 C px
99 3.121028 4 C py 225 -2.909686 8 C s
16 -2.833390 1 C py 131 -2.618835 5 C px
Vector 182 Occ=0.000000D+00 E= 1.351516D+00
MO Center= -4.1D-01, 3.7D-01, 8.9D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 19.094391 5 C s 225 -8.244496 8 C s
72 7.880786 3 C s 97 -7.529138 4 C s
68 -6.738588 3 C s 39 5.317553 2 C s
98 5.113284 4 C px 127 4.773252 5 C px
132 -4.413995 5 C py 130 -4.342443 5 C s
Vector 183 Occ=0.000000D+00 E= 1.367194D+00
MO Center= -2.1D-01, 5.6D-01, 8.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.646133 4 C s 68 -8.204217 3 C s
225 -6.924042 8 C s 159 5.530942 6 C s
127 -4.819067 5 C px 155 -4.724374 6 C s
10 4.388567 1 C s 43 -3.935085 2 C s
73 3.736035 3 C px 126 -3.686139 5 C s
Vector 184 Occ=0.000000D+00 E= 1.387976D+00
MO Center= -1.7D-01, 5.4D-01, -1.5D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -11.337910 3 C s 39 11.188870 2 C s
155 10.223560 6 C s 14 8.852399 1 C s
126 -6.899328 5 C s 221 6.024876 8 C s
69 4.967149 3 C px 103 4.610491 4 C py
97 4.328678 4 C s 72 -4.033369 3 C s
Vector 185 Occ=0.000000D+00 E= 1.395058D+00
MO Center= -4.1D-01, 9.8D-01, -8.5D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 16.460398 4 C s 39 -11.336952 2 C s
155 -9.100665 6 C s 68 -8.507911 3 C s
10 7.376671 1 C s 127 -6.004669 5 C px
221 6.010602 8 C s 69 5.239474 3 C px
11 4.844855 1 C px 15 4.787236 1 C px
Vector 186 Occ=0.000000D+00 E= 1.415758D+00
MO Center= 5.8D-01, 7.2D-01, 1.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 9.700471 2 C px 11 9.248652 1 C px
39 -8.846044 2 C s 70 -8.244313 3 C py
157 8.265250 6 C py 127 -7.965117 5 C px
10 6.830100 1 C s 98 -6.345865 4 C px
221 -5.963430 8 C s 68 5.651854 3 C s
Vector 187 Occ=0.000000D+00 E= 1.424752D+00
MO Center= -3.9D-01, 1.2D+00, 1.5D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 24.040986 6 C s 126 -18.724954 5 C s
10 -16.693668 1 C s 130 12.542122 5 C s
68 -11.945698 3 C s 72 -10.917126 3 C s
97 10.841585 4 C s 156 6.147306 6 C px
12 6.036415 1 C py 225 6.059475 8 C s
Vector 188 Occ=0.000000D+00 E= 1.446181D+00
MO Center= -2.5D-01, 6.6D-01, 1.6D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -20.297756 3 C s 39 19.069464 2 C s
97 17.438545 4 C s 10 -12.993330 1 C s
72 12.880769 3 C s 126 -12.397559 5 C s
130 -8.171855 5 C s 221 7.338857 8 C s
159 6.215831 6 C s 225 -5.890803 8 C s
Vector 189 Occ=0.000000D+00 E= 1.458386D+00
MO Center= 6.4D-01, 4.2D-01, 3.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 20.323652 3 C py 39 -16.202149 2 C s
97 12.863822 4 C s 99 10.310285 4 C py
126 -8.491995 5 C s 41 8.143541 2 C py
40 -8.068447 2 C px 98 8.032862 4 C px
157 -7.708631 6 C py 155 6.892791 6 C s
Vector 190 Occ=0.000000D+00 E= 1.474930D+00
MO Center= 8.9D-01, 4.8D-01, -2.0D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.113426 3 C s 225 -10.001676 8 C s
155 -8.245615 6 C s 159 6.859355 6 C s
130 -6.110888 5 C s 68 -5.765256 3 C s
221 -5.477286 8 C s 43 -4.808794 2 C s
250 -4.380260 9 O s 235 4.236952 8 C dxx
Vector 191 Occ=0.000000D+00 E= 1.504758D+00
MO Center= 3.5D-02, 4.2D-01, 2.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -21.219692 4 C s 68 20.469378 3 C s
126 18.578599 5 C s 39 -17.314778 2 C s
155 -16.542532 6 C s 10 16.411724 1 C s
14 4.839172 1 C s 156 -4.138255 6 C px
128 4.069981 5 C py 196 -3.713183 7 Cl s
Vector 192 Occ=0.000000D+00 E= 1.519067D+00
MO Center= -4.3D-01, 5.8D-01, -1.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -11.114671 6 C s 10 10.992739 1 C s
39 -10.618563 2 C s 126 8.380238 5 C s
97 -8.319614 4 C s 68 7.615196 3 C s
72 7.198545 3 C s 14 -4.411298 1 C s
98 4.377639 4 C px 127 3.626939 5 C px
Vector 193 Occ=0.000000D+00 E= 1.528255D+00
MO Center= -9.2D-01, 9.8D-01, 1.3D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.227504 1 C s 97 -13.752717 4 C s
130 -11.745318 5 C s 72 -11.249320 3 C s
10 -9.702822 1 C s 16 -9.284456 1 C py
103 7.650121 4 C py 74 -7.416365 3 C py
132 -7.038049 5 C py 68 6.586275 3 C s
Vector 194 Occ=0.000000D+00 E= 1.580352D+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
----- ------------ --------------- ----- ------------ ---------------
68 12.233815 3 C s 39 -10.316923 2 C s
14 -8.126739 1 C s 10 7.331073 1 C s
126 5.987847 5 C s 130 5.939699 5 C s
221 -5.570444 8 C s 97 -5.231675 4 C s
99 -4.662874 4 C py 155 -3.830106 6 C s
Vector 195 Occ=0.000000D+00 E= 1.593568D+00
MO Center= 1.1D+00, 1.1D+00, 1.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 8.123766 8 C s 72 -5.822084 3 C s
68 -5.304299 3 C s 130 5.139738 5 C s
283 -4.890891 10 O s 225 4.028839 8 C s
69 3.860960 3 C px 235 -3.728647 8 C dxx
217 -3.613791 8 C s 39 3.519750 2 C s
Vector 196 Occ=0.000000D+00 E= 1.651248D+00
MO Center= 3.2D-01, 5.9D-01, -2.9D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.243186 3 C s 130 -10.334278 5 C s
225 -5.671683 8 C s 70 5.239814 3 C py
160 5.030245 6 C px 45 4.521379 2 C py
102 -3.518246 4 C px 159 3.331577 6 C s
97 3.157620 4 C s 99 2.922555 4 C py
Vector 197 Occ=0.000000D+00 E= 1.659899D+00
MO Center= 5.9D-01, 9.8D-01, -6.2D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.966672 2 C s 10 -6.537402 1 C s
68 -6.002265 3 C s 69 3.830039 3 C px
72 -3.735770 3 C s 155 3.354173 6 C s
41 -3.274938 2 C py 97 3.210763 4 C s
126 -3.080042 5 C s 86 2.431966 3 C dyz
Vector 198 Occ=0.000000D+00 E= 1.671811D+00
MO Center= 5.2D-01, 4.5D-01, -6.6D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.172944 3 C s 130 -10.247689 5 C s
221 -4.417027 8 C s 70 -4.386773 3 C py
40 4.300309 2 C px 45 4.000823 2 C py
98 -3.877809 4 C px 157 3.430298 6 C py
180 3.365630 7 Cl s 15 -3.134345 1 C px
Vector 199 Occ=0.000000D+00 E= 1.696654D+00
MO Center= -3.1D-01, 1.9D-01, -8.8D-05, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.707421 3 C s 14 -9.173447 1 C s
155 -6.866015 6 C s 68 6.447391 3 C s
103 -4.982072 4 C py 225 -4.495003 8 C s
99 -4.443381 4 C py 126 4.234449 5 C s
131 -3.926926 5 C px 161 3.929251 6 C py
Vector 200 Occ=0.000000D+00 E= 1.755317D+00
MO Center= 1.2D+00, 9.5D-01, 1.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.918380 2 C s 68 -6.489390 3 C s
10 -4.522252 1 C s 155 4.473734 6 C s
72 3.570211 3 C s 97 3.530233 4 C s
196 -3.513470 7 Cl s 126 -3.268056 5 C s
41 -2.914858 2 C py 83 2.912424 3 C dxy
Vector 201 Occ=0.000000D+00 E= 1.792968D+00
MO Center= -1.5D+00, -1.7D+00, 3.0D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -14.723803 7 Cl s 180 14.559496 7 Cl s
97 8.883311 4 C s 155 7.717499 6 C s
132 -7.354028 5 C py 126 -7.156412 5 C s
43 5.911186 2 C s 209 -4.921491 7 Cl dyy
206 -4.594915 7 Cl dxx 211 -4.555785 7 Cl dzz
Vector 202 Occ=0.000000D+00 E= 1.827348D+00
MO Center= -3.7D-01, -9.6D-02, 7.5D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.836888 3 C s 14 -3.767708 1 C s
68 -3.635324 3 C s 170 -3.377741 6 C dxy
97 2.927844 4 C s 141 2.717282 5 C dxy
112 2.682883 4 C dxy 127 -2.468466 5 C px
69 2.111014 3 C px 40 2.044549 2 C px
Vector 203 Occ=0.000000D+00 E= 1.868408D+00
MO Center= 2.3D+00, 1.7D-01, -1.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 2.934033 8 C dxx 180 2.598283 7 Cl s
250 -2.561013 9 O s 14 2.199167 1 C s
217 2.178301 8 C s 238 2.103640 8 C dyy
82 -2.068756 3 C dxx 155 2.078580 6 C s
127 2.026993 5 C px 97 -1.780763 4 C s
Vector 204 Occ=0.000000D+00 E= 1.912261D+00
MO Center= 7.5D-02, 5.1D-01, 4.8D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.498974 3 C py 10 5.104970 1 C s
155 -4.651691 6 C s 39 -3.840986 2 C s
97 3.739583 4 C s 12 -3.569595 1 C py
157 -3.475077 6 C py 83 3.364456 3 C dxy
99 2.674915 4 C py 170 2.578112 6 C dxy
Vector 205 Occ=0.000000D+00 E= 1.959528D+00
MO Center= -4.2D-01, 8.2D-01, 4.1D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.183141 2 C s 27 -3.821334 1 C dyy
320 -3.641056 13 H s 10 -3.278248 1 C s
114 3.283132 4 C dyy 225 3.289296 8 C s
169 3.266779 6 C dxx 159 -3.140173 6 C s
11 -3.121762 1 C px 330 -3.069231 14 H s
Vector 206 Occ=0.000000D+00 E= 1.976063D+00
MO Center= -4.9D-01, 4.1D-01, -1.0D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 5.590211 7 Cl s 25 5.007453 1 C dxy
10 4.773648 1 C s 54 4.682741 2 C dxy
14 4.406961 1 C s 180 -4.373361 7 Cl s
72 -4.164380 3 C s 39 -3.453784 2 C s
170 3.177307 6 C dxy 131 2.550205 5 C px
Vector 207 Occ=0.000000D+00 E= 1.987779D+00
MO Center= -7.5D-01, 1.1D-01, -1.3D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.253791 1 C s 196 -5.962211 7 Cl s
97 -5.333462 4 C s 155 -5.359666 6 C s
320 5.172001 13 H s 126 5.025971 5 C s
180 4.961934 7 Cl s 169 -4.745227 6 C dxx
72 4.451998 3 C s 112 4.247436 4 C dxy
Vector 208 Occ=0.000000D+00 E= 2.021430D+00
MO Center= 3.7D-01, -2.5D-02, -4.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 4.428890 5 C dxy 112 4.129274 4 C dxy
72 3.320861 3 C s 111 -3.181313 4 C dxx
320 3.182315 13 H s 85 3.072463 3 C dyy
169 -2.841938 6 C dxx 330 2.800539 14 H s
68 2.640390 3 C s 25 -2.555794 1 C dxy
Vector 209 Occ=0.000000D+00 E= 2.032887D+00
MO Center= 1.7D+00, 7.7D-01, 5.2D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.086921 3 C s 97 -4.198962 4 C s
196 -3.654787 7 Cl s 126 3.355913 5 C s
180 3.334133 7 Cl s 155 -2.769849 6 C s
128 2.605628 5 C py 225 2.454126 8 C s
159 -2.367669 6 C s 43 2.229304 2 C s
Vector 210 Occ=0.000000D+00 E= 2.102223D+00
MO Center= -3.1D-01, 2.6D-01, 7.6D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.417126 5 C s 155 -7.616526 6 C s
10 7.452507 1 C s 97 -6.255678 4 C s
39 -5.871241 2 C s 141 -5.816065 5 C dxy
72 5.444353 3 C s 35 -5.149235 2 C s
156 -5.153786 6 C px 330 -4.880543 14 H s
Vector 211 Occ=0.000000D+00 E= 2.149806D+00
MO Center= 1.4D+00, 6.4D-01, 1.1D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.336893 3 C s 54 5.024982 2 C dxy
82 -4.498162 3 C dxx 310 -4.461314 12 H s
39 -4.080775 2 C s 112 -4.094336 4 C dxy
221 -3.565990 8 C s 320 -3.359773 13 H s
25 3.275779 1 C dxy 56 3.205789 2 C dyy
Vector 212 Occ=0.000000D+00 E= 2.204845D+00
MO Center= 6.7D-01, 4.7D-01, -6.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.726302 3 C s 112 6.249908 4 C dxy
85 -5.581928 3 C dyy 6 -4.907549 1 C s
53 4.316170 2 C dxx 151 4.224356 6 C s
225 -4.058989 8 C s 39 3.975093 2 C s
320 3.935400 13 H s 172 3.904843 6 C dyy
Vector 213 Occ=0.000000D+00 E= 2.255140D+00
MO Center= -1.2D-01, 7.6D-01, 3.6D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 11.257383 1 C dxy 300 10.983499 11 H s
10 9.284148 1 C s 54 8.313204 2 C dxy
310 -8.119053 12 H s 27 -7.615771 1 C dyy
169 7.321517 6 C dxx 330 -7.177107 14 H s
39 -6.981671 2 C s 6 -6.312620 1 C s
Vector 214 Occ=0.000000D+00 E= 2.261295D+00
MO Center= -2.0D+00, -2.3D+00, 2.2D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -2.121623 7 Cl pz 189 1.935841 7 Cl pz
195 1.244105 7 Cl pz 72 0.857841 3 C s
183 -0.755053 7 Cl pz 130 -0.554082 5 C s
199 -0.550961 7 Cl pz 225 -0.522616 8 C s
279 -0.454110 10 O s 221 -0.449752 8 C s
Vector 215 Occ=0.000000D+00 E= 2.289195D+00
MO Center= 2.3D+00, 1.6D+00, 3.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 7.318489 15 H s 279 -4.637928 10 O s
68 -4.256661 3 C s 69 -3.793241 3 C px
222 -3.772674 8 C px 281 -3.629636 10 O py
280 3.257974 10 O px 14 -2.766801 1 C s
73 -2.242474 3 C px 64 2.215712 3 C s
Vector 216 Occ=0.000000D+00 E= 2.347029D+00
MO Center= -1.7D+00, -2.0D+00, 6.8D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 3.196291 10 O s 202 1.619433 7 Cl dxz
72 1.526872 3 C s 25 -1.266448 1 C dxy
280 -1.238234 10 O px 310 1.241920 12 H s
54 -1.126332 2 C dxy 300 -1.125896 11 H s
82 1.099851 3 C dxx 208 -1.068176 7 Cl dxz
Vector 217 Occ=0.000000D+00 E= 2.362539D+00
MO Center= 8.6D-01, 1.8D-01, 6.4D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 10.117940 10 O s 25 -4.254746 1 C dxy
300 -3.996365 11 H s 310 3.961514 12 H s
280 -3.765294 10 O px 54 -3.577591 2 C dxy
217 -3.449617 8 C s 56 -3.224501 2 C dyy
223 -3.205205 8 C py 82 3.165626 3 C dxx
Vector 218 Occ=0.000000D+00 E= 2.393585D+00
MO Center= -2.4D-01, -9.3D-01, 4.6D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 6.862496 10 O s 39 4.213145 2 C s
10 -3.951775 1 C s 310 3.964333 12 H s
56 -3.913533 2 C dyy 236 -3.212809 8 C dxy
14 2.859974 1 C s 35 -2.850700 2 C s
82 2.716278 3 C dxx 54 -2.638058 2 C dxy
Vector 219 Occ=0.000000D+00 E= 2.414812D+00
MO Center= -1.6D+00, -1.9D+00, 6.6D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -5.456516 5 C s 72 5.043580 3 C s
126 -4.622862 5 C s 39 3.113521 2 C s
98 -2.537077 4 C px 236 -2.113047 8 C dxy
102 -1.918142 4 C px 70 -1.898953 3 C py
169 -1.868367 6 C dxx 56 -1.826293 2 C dyy
Vector 220 Occ=0.000000D+00 E= 2.454294D+00
MO Center= 3.1D-01, -9.9D-02, 1.1D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
236 5.812341 8 C dxy 83 5.631474 3 C dxy
10 5.384030 1 C s 300 5.112320 11 H s
25 5.027286 1 C dxy 310 -4.716345 12 H s
56 4.682683 2 C dyy 39 -4.641725 2 C s
35 3.772415 2 C s 27 -3.681740 1 C dyy
Vector 221 Occ=0.000000D+00 E= 2.479804D+00
MO Center= -2.0D+00, -2.3D+00, 1.2D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 1.720372 7 Cl dyz 210 -1.516232 7 Cl dyz
202 0.830038 7 Cl dxz 208 -0.732124 7 Cl dxz
144 -0.610992 5 C dyz 225 0.562157 8 C s
72 -0.554727 3 C s 129 0.478165 5 C pz
159 -0.469455 6 C s 236 0.437984 8 C dxy
Vector 222 Occ=0.000000D+00 E= 2.569891D+00
MO Center= 2.6D+00, -1.5D-01, -3.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 11.681354 9 O s 217 -4.717513 8 C s
223 4.381764 8 C py 252 4.161191 9 O py
39 3.939256 2 C s 225 3.814532 8 C s
251 -3.396451 9 O px 283 -3.132905 10 O s
238 -3.025942 8 C dyy 222 -2.754927 8 C px
Vector 223 Occ=0.000000D+00 E= 2.576441D+00
MO Center= 2.2D+00, 8.8D-01, 1.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.269121 3 C s 14 -4.702111 1 C s
130 -4.217130 5 C s 44 -3.539121 2 C px
221 -3.210571 8 C s 102 -2.347631 4 C px
340 -2.340493 15 H s 196 -2.117556 7 Cl s
131 -1.975360 5 C px 238 1.983746 8 C dyy
Vector 224 Occ=0.000000D+00 E= 2.609666D+00
MO Center= -8.4D-01, 1.2D-01, -1.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.091312 4 C s 126 -3.034195 5 C s
68 -2.075281 3 C s 72 -2.000628 3 C s
250 1.671218 9 O s 10 -1.571475 1 C s
39 1.563331 2 C s 180 1.417461 7 Cl s
196 1.219391 7 Cl s 169 -1.042150 6 C dxx
Vector 225 Occ=0.000000D+00 E= 2.622261D+00
MO Center= -1.5D+00, -1.7D+00, 9.8D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.271314 5 C s 155 -7.283742 6 C s
10 5.685357 1 C s 180 -4.225647 7 Cl s
39 -4.145703 2 C s 97 -3.945885 4 C s
68 3.922500 3 C s 169 3.686925 6 C dxx
330 -3.401633 14 H s 320 -2.740703 13 H s
Vector 226 Occ=0.000000D+00 E= 2.641679D+00
MO Center= -1.5D+00, -1.8D+00, 5.1D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.815844 4 C s 155 -5.898773 6 C s
127 -5.513230 5 C px 39 -3.455785 2 C s
70 3.275448 3 C py 10 3.203476 1 C s
98 -2.504242 4 C px 126 -2.399039 5 C s
112 2.354000 4 C dxy 223 -2.061788 8 C py
Vector 227 Occ=0.000000D+00 E= 2.718337D+00
MO Center= 1.9D+00, 1.4D+00, 2.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.663190 4 C s 279 -2.380427 10 O s
225 2.222812 8 C s 14 -2.197007 1 C s
159 -2.094689 6 C s 44 -2.035599 2 C px
68 -1.850329 3 C s 126 -1.824778 5 C s
235 1.702704 8 C dxx 222 -1.571914 8 C px
Vector 228 Occ=0.000000D+00 E= 2.770063D+00
MO Center= -1.3D+00, 5.3D-01, 1.5D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.235652 1 C pz 125 -1.177918 5 C pz
5 -0.915043 1 C pz 121 0.854834 5 C pz
221 0.793632 8 C s 72 -0.778478 3 C s
173 -0.740280 6 C dyz 133 -0.586111 5 C pz
39 -0.506276 2 C s 129 0.501140 5 C pz
Vector 229 Occ=0.000000D+00 E= 2.788328D+00
MO Center= -1.2D+00, 4.7D-01, 1.4D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.126881 1 C s 154 -1.355945 6 C pz
72 -1.223987 3 C s 150 0.986156 6 C pz
69 0.863330 3 C px 44 0.853993 2 C px
279 0.846646 10 O s 300 0.836335 11 H s
39 0.801260 2 C s 40 -0.792237 2 C px
Vector 230 Occ=0.000000D+00 E= 2.809374D+00
MO Center= -7.1D-01, 5.5D-01, 6.8D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.660720 11 H s 14 3.273685 1 C s
69 2.937747 3 C px 27 -2.481222 1 C dyy
25 2.457218 1 C dxy 130 -2.285769 5 C s
159 2.135033 6 C s 6 -2.089362 1 C s
141 -1.971977 5 C dxy 225 -1.974133 8 C s
Vector 231 Occ=0.000000D+00 E= 2.840683D+00
MO Center= -9.8D-02, 6.5D-01, 1.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 2.399306 11 H s 320 -2.091019 13 H s
159 2.071413 6 C s 69 2.008882 3 C px
97 1.954747 4 C s 112 -1.961603 4 C dxy
221 -1.875052 8 C s 83 -1.668826 3 C dxy
16 1.619975 1 C py 114 1.625990 4 C dyy
Vector 232 Occ=0.000000D+00 E= 2.865250D+00
MO Center= 2.7D-01, 5.8D-01, -2.4D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.159367 3 C s 14 -2.650974 1 C s
97 1.567371 4 C s 221 -1.526723 8 C s
283 1.312058 10 O s 127 -1.208584 5 C px
300 1.041837 11 H s 126 -1.022681 5 C s
320 -1.013401 13 H s 96 0.988681 4 C pz
Vector 233 Occ=0.000000D+00 E= 2.889789D+00
MO Center= -1.3D-01, 1.6D-01, -2.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 2.356586 5 C dxy 310 2.284769 12 H s
180 -2.202481 7 Cl s 191 -1.888501 7 Cl py
169 -1.831799 6 C dxx 143 1.777554 5 C dyy
41 -1.619323 2 C py 330 1.623029 14 H s
128 -1.311927 5 C py 127 -1.226137 5 C px
Vector 234 Occ=0.000000D+00 E= 2.902159D+00
MO Center= 1.9D-01, 1.8D-01, -1.6D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.710780 5 C s 14 -2.955372 1 C s
141 -2.284797 5 C dxy 132 1.865612 5 C py
180 1.853349 7 Cl s 310 -1.780811 12 H s
191 1.693732 7 Cl py 169 1.624958 6 C dxx
161 1.602046 6 C py 16 1.504532 1 C py
Vector 235 Occ=0.000000D+00 E= 2.991836D+00
MO Center= -9.7D-01, 6.8D-01, 2.0D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 5.381963 14 H s 155 5.044688 6 C s
156 4.649165 6 C px 68 3.909075 3 C s
39 -3.649466 2 C s 69 -3.583851 3 C px
41 3.551078 2 C py 169 -2.946798 6 C dxx
310 -2.870405 12 H s 97 -2.814670 4 C s
Vector 236 Occ=0.000000D+00 E= 3.004970D+00
MO Center= -3.4D-01, -1.3D-01, -2.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.652593 4 C s 320 4.347720 13 H s
99 4.231926 4 C py 10 3.710149 1 C s
39 -3.609817 2 C s 126 -3.504777 5 C s
98 -3.141296 4 C px 310 -2.941482 12 H s
93 -2.919441 4 C s 128 -2.854163 5 C py
Vector 237 Occ=0.000000D+00 E= 3.028942D+00
MO Center= -3.6D-01, 4.2D-01, -8.3D-04, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 3.867602 8 C s 130 3.648861 5 C s
72 -3.469728 3 C s 159 -3.355107 6 C s
10 -3.328119 1 C s 73 -2.768575 3 C px
97 -2.659391 4 C s 102 2.397821 4 C px
320 -2.377977 13 H s 14 -2.318381 1 C s
Vector 238 Occ=0.000000D+00 E= 3.048208D+00
MO Center= -4.1D-01, 4.9D-01, 8.8D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -1.609187 10 O s 225 1.587466 8 C s
10 1.571817 1 C s 130 1.572035 5 C s
72 -1.320588 3 C s 221 1.203763 8 C s
320 1.182629 13 H s 155 -1.105617 6 C s
97 1.033737 4 C s 236 0.977249 8 C dxy
Vector 239 Occ=0.000000D+00 E= 3.087593D+00
MO Center= -3.4D-01, 6.2D-01, 5.0D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.750547 6 C s 126 -1.363424 5 C s
68 1.176859 3 C s 156 1.139243 6 C px
10 -1.131603 1 C s 330 1.132567 14 H s
128 -0.952024 5 C py 320 0.944886 13 H s
14 -0.847892 1 C s 11 -0.833223 1 C px
Vector 240 Occ=0.000000D+00 E= 3.123758D+00
MO Center= -6.5D-01, 5.5D-01, 6.3D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 -0.930598 3 C pz 125 -0.914607 5 C pz
38 0.852671 2 C pz 154 0.837201 6 C pz
28 0.800870 1 C dyz 9 -0.764731 1 C pz
96 0.702765 4 C pz 84 0.673851 3 C dxz
57 -0.645068 2 C dyz 171 0.640380 6 C dxz
Vector 241 Occ=0.000000D+00 E= 3.146262D+00
MO Center= 8.5D-01, 6.9D-01, 7.2D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 5.944283 10 O s 126 4.397766 5 C s
39 -4.272989 2 C s 225 3.394519 8 C s
97 -3.192713 4 C s 283 -3.107948 10 O s
68 2.559474 3 C s 10 2.372997 1 C s
159 -2.346850 6 C s 320 -2.333870 13 H s
Vector 242 Occ=0.000000D+00 E= 3.169670D+00
MO Center= 1.8D+00, 5.6D-02, -3.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 8.223020 9 O s 97 -5.783403 4 C s
225 2.930510 8 C s 68 2.893638 3 C s
126 2.842852 5 C s 69 -2.773324 3 C px
279 -2.746132 10 O s 254 -2.657019 9 O s
159 -2.461634 6 C s 267 -2.348078 9 O dyy
Vector 243 Occ=0.000000D+00 E= 3.197170D+00
MO Center= -3.0D-01, 2.8D-01, -1.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.087745 5 C s 97 -3.801207 4 C s
69 -3.034376 3 C px 250 -2.950221 9 O s
99 -2.773296 4 C py 10 2.639409 1 C s
300 -2.606583 11 H s 221 2.504624 8 C s
68 2.213085 3 C s 56 -2.030372 2 C dyy
Vector 244 Occ=0.000000D+00 E= 3.210216D+00
MO Center= 5.6D-01, 6.1D-01, 4.3D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.313663 4 C s 72 -3.904129 3 C s
10 -3.576067 1 C s 279 3.212104 10 O s
225 3.019919 8 C s 39 2.735301 2 C s
283 -2.432544 10 O s 155 2.281633 6 C s
127 -2.151627 5 C px 159 -2.152942 6 C s
Vector 245 Occ=0.000000D+00 E= 3.222121D+00
MO Center= -3.3D-03, 2.6D-01, -3.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.212908 6 C s 130 -4.597645 5 C s
39 4.072298 2 C s 68 -3.264296 3 C s
10 -3.227864 1 C s 72 3.235508 3 C s
97 3.094507 4 C s 250 -2.446633 9 O s
132 -2.408750 5 C py 69 2.050477 3 C px
Vector 246 Occ=0.000000D+00 E= 3.259532D+00
MO Center= -7.4D-04, 5.6D-01, -6.2D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.985955 5 C s 72 -2.686129 3 C s
225 2.441220 8 C s 97 -2.157126 4 C s
10 1.929485 1 C s 159 -1.688309 6 C s
14 -1.577033 1 C s 126 -1.436618 5 C s
279 1.364051 10 O s 157 -1.135694 6 C py
Vector 247 Occ=0.000000D+00 E= 3.286750D+00
MO Center= -1.1D-01, 8.4D-01, 1.8D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.449868 3 C s 10 2.768707 1 C s
97 -2.606958 4 C s 279 1.989701 10 O s
130 1.889387 5 C s 126 -1.665941 5 C s
155 -1.432948 6 C s 310 -1.276344 12 H s
99 -1.225239 4 C py 41 1.197066 2 C py
Vector 248 Occ=0.000000D+00 E= 3.296636D+00
MO Center= -1.7D-01, 2.7D-01, -3.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.320319 1 C s 126 -2.101943 5 C s
279 1.805951 10 O s 130 1.657229 5 C s
97 -1.493138 4 C s 157 -1.409241 6 C py
72 -1.375051 3 C s 250 -1.347048 9 O s
310 -1.138412 12 H s 68 1.002334 3 C s
Vector 249 Occ=0.000000D+00 E= 3.316855D+00
MO Center= -2.5D-01, 4.6D-01, -2.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.114831 1 C s 97 -2.886530 4 C s
68 2.761424 3 C s 72 2.045183 3 C s
221 -1.818868 8 C s 250 -1.812332 9 O s
16 1.628750 1 C py 43 -1.533709 2 C s
225 -1.503307 8 C s 14 -1.433771 1 C s
Vector 250 Occ=0.000000D+00 E= 3.335278D+00
MO Center= -7.1D-01, 5.5D-01, 2.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.652087 4 C s 10 -3.225123 1 C s
39 -2.948985 2 C s 70 2.624306 3 C py
14 2.155036 1 C s 16 -1.829052 1 C py
279 1.557870 10 O s 40 -1.524549 2 C px
170 -1.489044 6 C dxy 127 -1.454992 5 C px
Vector 251 Occ=0.000000D+00 E= 3.341342D+00
MO Center= -7.4D-01, 7.4D-01, 3.2D-04, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -5.984869 3 C s 10 5.865190 1 C s
97 -5.696656 4 C s 130 5.675411 5 C s
155 -4.518573 6 C s 68 3.100187 3 C s
156 -2.947625 6 C px 15 2.504517 1 C px
128 2.278981 5 C py 70 -2.193771 3 C py
Vector 252 Occ=0.000000D+00 E= 3.350973D+00
MO Center= -4.0D-01, 5.3D-01, -9.7D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.380394 1 C s 39 -6.179995 2 C s
72 4.565306 3 C s 68 -4.431520 3 C s
126 4.421151 5 C s 97 -3.975721 4 C s
330 -3.143068 14 H s 11 2.904280 1 C px
40 2.370140 2 C px 6 -2.289466 1 C s
Vector 253 Occ=0.000000D+00 E= 3.367561D+00
MO Center= 2.1D-01, 5.9D-01, -1.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.443978 2 C s 68 -7.303225 3 C s
155 6.186529 6 C s 10 -5.647531 1 C s
72 -5.596446 3 C s 126 -4.235296 5 C s
41 -3.296647 2 C py 97 3.221420 4 C s
12 2.824671 1 C py 99 2.652854 4 C py
Vector 254 Occ=0.000000D+00 E= 3.396507D+00
MO Center= -5.3D-01, 7.4D-01, -1.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.036916 3 C s 39 -2.957567 2 C s
41 2.564888 2 C py 130 -2.565425 5 C s
68 2.410834 3 C s 69 -2.369246 3 C px
160 2.368240 6 C px 330 1.930297 14 H s
70 1.841859 3 C py 156 1.759013 6 C px
Vector 255 Occ=0.000000D+00 E= 3.406790D+00
MO Center= -1.7D-01, 3.0D-01, -6.2D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -8.685797 2 C s 155 -8.598978 6 C s
10 8.487298 1 C s 68 6.821682 3 C s
12 -4.526783 1 C py 156 -4.530173 6 C px
126 4.326474 5 C s 221 -4.108244 8 C s
70 3.735136 3 C py 11 3.024179 1 C px
Vector 256 Occ=0.000000D+00 E= 3.430006D+00
MO Center= 2.1D-01, 2.9D-01, 1.5D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.236923 5 C s 279 -6.010329 10 O s
155 -5.593481 6 C s 97 -5.326253 4 C s
68 4.139910 3 C s 250 4.034687 9 O s
10 3.922086 1 C s 99 -3.376619 4 C py
128 3.334800 5 C py 223 3.103557 8 C py
Vector 257 Occ=0.000000D+00 E= 3.438195D+00
MO Center= 6.2D-01, 7.0D-01, -2.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.837547 4 C s 126 -3.470146 5 C s
39 -2.765010 2 C s 279 2.216979 10 O s
70 2.196751 3 C py 72 -1.867802 3 C s
99 1.517446 4 C py 128 -1.410604 5 C py
10 1.351720 1 C s 237 -1.317985 8 C dxz
Vector 258 Occ=0.000000D+00 E= 3.451060D+00
MO Center= 2.5D-02, 6.1D-01, -6.2D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.513724 1 C s 279 2.162972 10 O s
25 -1.961577 1 C dxy 69 1.747849 3 C px
221 -1.740192 8 C s 54 -1.567383 2 C dxy
99 1.558166 4 C py 130 -1.521607 5 C s
10 -1.342680 1 C s 310 1.312801 12 H s
Vector 259 Occ=0.000000D+00 E= 3.475693D+00
MO Center= -2.4D-01, 1.0D+00, 1.9D-04, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.646246 3 C s 97 -4.650175 4 C s
14 4.524226 1 C s 126 4.419020 5 C s
155 -4.101903 6 C s 72 -3.806751 3 C s
12 -3.511342 1 C py 10 3.193511 1 C s
156 -3.177131 6 C px 70 -2.899516 3 C py
Vector 260 Occ=0.000000D+00 E= 3.501969D+00
MO Center= -4.1D-01, 4.6D-01, 6.6D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.309780 3 C s 155 -6.551058 6 C s
10 6.141150 1 C s 130 -6.149856 5 C s
68 4.634101 3 C s 126 4.507392 5 C s
41 3.532156 2 C py 225 -3.481708 8 C s
97 -3.320581 4 C s 12 -3.062016 1 C py
Vector 261 Occ=0.000000D+00 E= 3.533181D+00
MO Center= 6.8D-02, 3.9D-01, -3.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.403234 5 C s 221 -6.248642 8 C s
155 -5.762175 6 C s 68 4.309905 3 C s
128 3.267566 5 C py 97 -3.209917 4 C s
98 2.409520 4 C px 156 -2.395571 6 C px
310 -2.165793 12 H s 10 2.125183 1 C s
Vector 262 Occ=0.000000D+00 E= 3.543832D+00
MO Center= -8.0D-01, 8.5D-01, 2.2D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 1.916395 8 C s 72 1.857997 3 C s
279 -1.643161 10 O s 10 1.574285 1 C s
130 -1.470891 5 C s 225 -1.370003 8 C s
39 -1.234961 2 C s 69 -1.220483 3 C px
54 -1.162272 2 C dxy 40 1.100384 2 C px
Vector 263 Occ=0.000000D+00 E= 3.556254D+00
MO Center= -6.4D-01, 4.1D-01, 1.5D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.534843 2 C s 69 2.489054 3 C px
97 2.249836 4 C s 10 -1.938450 1 C s
250 -1.781024 9 O s 221 -1.674569 8 C s
279 1.502136 10 O s 223 -1.367349 8 C py
222 1.328245 8 C px 68 -1.258969 3 C s
Vector 264 Occ=0.000000D+00 E= 3.566142D+00
MO Center= -7.4D-02, 6.5D-01, 1.4D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.763164 3 C s 97 -3.061321 4 C s
10 2.657833 1 C s 68 2.476180 3 C s
130 -2.467394 5 C s 69 -2.130068 3 C px
279 -1.982770 10 O s 45 1.740952 2 C py
40 1.709022 2 C px 250 1.697390 9 O s
Vector 265 Occ=0.000000D+00 E= 3.578751D+00
MO Center= -4.1D-01, 3.9D-01, 7.8D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.785968 4 C s 68 -3.967747 3 C s
39 2.443192 2 C s 99 2.442252 4 C py
69 2.385965 3 C px 330 2.277794 14 H s
320 1.739256 13 H s 250 -1.673907 9 O s
159 1.659107 6 C s 73 1.632809 3 C px
Vector 266 Occ=0.000000D+00 E= 3.605383D+00
MO Center= -3.0D-01, 1.6D-01, 6.5D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.586279 2 C s 68 -3.586989 3 C s
69 3.382852 3 C px 10 -2.976540 1 C s
97 2.968956 4 C s 126 -2.365129 5 C s
221 -2.044616 8 C s 41 -1.816487 2 C py
99 1.793324 4 C py 330 1.724824 14 H s
Vector 267 Occ=0.000000D+00 E= 3.609698D+00
MO Center= 1.9D-01, 8.8D-01, -1.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.695818 2 C s 68 -8.781254 3 C s
126 -8.724306 5 C s 10 -8.265002 1 C s
97 7.381342 4 C s 69 7.226827 3 C px
155 6.922754 6 C s 41 -4.783015 2 C py
300 -4.585175 11 H s 221 -4.432653 8 C s
Vector 268 Occ=0.000000D+00 E= 3.653293D+00
MO Center= 1.0D+00, 6.3D-01, -2.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.570025 3 C s 225 -4.524106 8 C s
10 -4.377417 1 C s 69 4.316234 3 C px
155 4.152912 6 C s 39 3.923476 2 C s
159 3.725529 6 C s 130 -3.401259 5 C s
222 3.278412 8 C px 126 -3.095326 5 C s
Vector 269 Occ=0.000000D+00 E= 3.683258D+00
MO Center= -4.6D-01, 5.5D-01, 4.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.257176 6 C s 126 -3.325573 5 C s
221 -3.284545 8 C s 225 2.782109 8 C s
69 2.412500 3 C px 10 -2.349244 1 C s
53 -2.094594 2 C dxx 14 -2.079349 1 C s
127 2.026904 5 C px 159 -2.020766 6 C s
Vector 270 Occ=0.000000D+00 E= 3.695604D+00
MO Center= -1.4D-01, 4.0D-01, -3.1D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.006650 6 C s 39 -3.825884 2 C s
10 3.799062 1 C s 69 -3.071217 3 C px
126 2.880699 5 C s 84 2.073679 3 C dxz
320 -2.070151 13 H s 93 1.917590 4 C s
111 1.725328 4 C dxx 98 1.700780 4 C px
Vector 271 Occ=0.000000D+00 E= 3.729055D+00
MO Center= -1.5D-01, 7.4D-01, 3.7D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 3.155398 8 C s 159 -2.517528 6 C s
69 2.001217 3 C px 43 1.861658 2 C s
130 -1.840231 5 C s 15 -1.755715 1 C px
11 1.468474 1 C px 161 -1.336982 6 C py
16 -1.310133 1 C py 64 -1.303075 3 C s
Vector 272 Occ=0.000000D+00 E= 3.735912D+00
MO Center= -7.8D-01, 7.2D-01, 2.4D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -7.795985 3 C s 39 7.306878 2 C s
155 7.326066 6 C s 97 6.791460 4 C s
126 -6.475231 5 C s 10 -5.651056 1 C s
14 -5.128031 1 C s 41 -4.653875 2 C py
69 3.914894 3 C px 128 -3.524386 5 C py
Vector 273 Occ=0.000000D+00 E= 3.759527D+00
MO Center= 3.2D-01, 5.8D-01, -3.9D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 4.188647 3 C py 279 3.644430 10 O s
250 -3.471392 9 O s 97 3.272724 4 C s
310 3.040802 12 H s 39 -2.894697 2 C s
300 -2.870514 11 H s 56 -2.582246 2 C dyy
35 -2.351875 2 C s 223 -2.180271 8 C py
Vector 274 Occ=0.000000D+00 E= 3.782917D+00
MO Center= 7.0D-01, 4.8D-01, -2.8D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.686592 1 C s 72 -3.651726 3 C s
44 2.882683 2 C px 68 2.786600 3 C s
221 -2.676330 8 C s 225 -2.589352 8 C s
56 -2.430140 2 C dyy 159 2.214122 6 C s
35 -1.906298 2 C s 83 -1.835648 3 C dxy
Vector 275 Occ=0.000000D+00 E= 3.812761D+00
MO Center= 1.8D+00, 2.0D+00, 5.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 3.568119 3 C px 155 3.544862 6 C s
39 3.288660 2 C s 97 3.078816 4 C s
126 -3.073003 5 C s 10 -2.834001 1 C s
41 -2.634055 2 C py 68 -2.365487 3 C s
221 -1.707504 8 C s 99 1.566023 4 C py
Vector 276 Occ=0.000000D+00 E= 3.882806D+00
MO Center= 2.1D-01, 6.0D-01, 2.6D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 13.886249 4 C s 126 -13.370487 5 C s
155 10.646782 6 C s 68 -10.223934 3 C s
10 -9.185490 1 C s 25 7.706566 1 C dxy
39 7.433162 2 C s 54 5.564435 2 C dxy
156 5.108212 6 C px 300 4.737113 11 H s
Vector 277 Occ=0.000000D+00 E= 3.932175D+00
MO Center= -1.4D+00, 1.4D+00, 2.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.828537 3 C s 126 6.713998 5 C s
97 -6.055525 4 C s 39 -5.629205 2 C s
155 -5.023304 6 C s 10 4.204665 1 C s
25 -3.707678 1 C dxy 54 -3.012667 2 C dxy
69 -2.292693 3 C px 156 -2.178527 6 C px
Vector 278 Occ=0.000000D+00 E= 3.942272D+00
MO Center= 3.7D-01, 7.3D-01, -2.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.777074 2 C s 68 -9.698347 3 C s
126 -7.986029 5 C s 155 6.172472 6 C s
97 5.353045 4 C s 10 -5.300491 1 C s
25 4.608363 1 C dxy 41 -3.923745 2 C py
112 -3.648121 4 C dxy 70 -3.359698 3 C py
Vector 279 Occ=0.000000D+00 E= 3.952522D+00
MO Center= -4.3D-01, 6.6D-01, 2.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -7.595816 5 C s 97 7.486091 4 C s
68 -6.182011 3 C s 155 4.870492 6 C s
10 -4.753428 1 C s 39 4.495837 2 C s
54 4.462904 2 C dxy 83 -3.972602 3 C dxy
25 3.619232 1 C dxy 99 3.326649 4 C py
Vector 280 Occ=0.000000D+00 E= 3.980135D+00
MO Center= -1.2D+00, 3.7D-01, 2.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.726812 3 C s 39 -1.440882 2 C s
126 1.396738 5 C s 221 -1.400819 8 C s
83 1.339678 3 C dxy 97 -1.090919 4 C s
14 1.037349 1 C s 10 1.025138 1 C s
225 -0.907610 8 C s 25 -0.789574 1 C dxy
Vector 281 Occ=0.000000D+00 E= 3.986597D+00
MO Center= 3.7D-01, 8.4D-02, -4.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.006565 2 C s 130 -1.598898 5 C s
10 -1.362165 1 C s 72 1.207321 3 C s
83 -1.196239 3 C dxy 126 -1.076630 5 C s
68 -1.007246 3 C s 325 -0.863349 13 H pz
221 0.824452 8 C s 40 -0.813375 2 C px
Vector 282 Occ=0.000000D+00 E= 3.998186D+00
MO Center= -7.9D-01, 1.6D+00, -2.6D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -1.127774 8 C s 83 1.063920 3 C dxy
56 0.850994 2 C dyy 315 -0.718336 12 H pz
39 -0.698051 2 C s 318 0.689561 12 H pz
305 0.680876 11 H pz 308 -0.667602 11 H pz
57 -0.635642 2 C dyz 196 -0.632414 7 Cl s
Vector 283 Occ=0.000000D+00 E= 4.039949D+00
MO Center= -2.2D-01, 6.7D-01, 7.7D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.330512 3 C s 39 -3.884164 2 C s
155 3.533619 6 C s 97 -3.402949 4 C s
54 3.173775 2 C dxy 72 -3.125680 3 C s
225 2.674163 8 C s 151 -2.430731 6 C s
112 -2.393957 4 C dxy 310 -2.211895 12 H s
Vector 284 Occ=0.000000D+00 E= 4.073791D+00
MO Center= 1.9D-02, 8.7D-01, 9.9D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.193026 4 C s 320 3.473884 13 H s
68 -3.428312 3 C s 112 3.389430 4 C dxy
82 3.312698 3 C dxx 14 -3.278701 1 C s
114 -3.100098 4 C dyy 93 -3.075881 4 C s
83 2.826712 3 C dxy 72 2.375102 3 C s
Vector 285 Occ=0.000000D+00 E= 4.083988D+00
MO Center= -6.1D-01, 1.1D+00, 5.2D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -10.943207 4 C s 155 -10.986004 6 C s
10 10.878941 1 C s 126 10.142592 5 C s
68 8.085491 3 C s 39 -4.713173 2 C s
300 4.707725 11 H s 6 -4.494178 1 C s
156 -3.831017 6 C px 27 -3.668181 1 C dyy
Vector 286 Occ=0.000000D+00 E= 4.098364D+00
MO Center= -8.8D-02, 3.7D-01, 2.0D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -7.475648 3 C s 39 6.989450 2 C s
155 6.999468 6 C s 10 -6.080254 1 C s
169 -5.707587 6 C dxx 330 5.228861 14 H s
151 -4.100190 6 C s 300 -3.585097 11 H s
56 -3.516703 2 C dyy 27 3.396846 1 C dyy
Vector 287 Occ=0.000000D+00 E= 4.115906D+00
MO Center= -3.3D-01, 9.6D-01, 1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.972606 2 C s 10 -6.984505 1 C s
310 4.621440 12 H s 35 -3.847866 2 C s
56 -3.580990 2 C dyy 330 -3.236918 14 H s
155 3.032608 6 C s 72 -2.918384 3 C s
41 -2.828117 2 C py 169 2.621359 6 C dxx
Vector 288 Occ=0.000000D+00 E= 4.151632D+00
MO Center= -5.8D-01, 7.3D-01, 7.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.860636 5 C s 93 4.231310 4 C s
320 -4.092962 13 H s 82 -3.768975 3 C dxx
114 3.738109 4 C dyy 155 -3.702977 6 C s
111 3.604575 4 C dxx 35 3.505648 2 C s
122 -3.411583 5 C s 56 3.332606 2 C dyy
Vector 289 Occ=0.000000D+00 E= 4.175652D+00
MO Center= 5.4D-01, 6.8D-01, 1.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.375061 1 C s 39 -5.258354 2 C s
72 4.606130 3 C s 126 3.761825 5 C s
70 3.742693 3 C py 82 3.663271 3 C dxx
98 3.534460 4 C px 155 -3.001446 6 C s
112 2.435054 4 C dxy 99 2.281408 4 C py
Vector 290 Occ=0.000000D+00 E= 4.194663D+00
MO Center= 2.7D-01, 9.8D-01, 1.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.838052 3 C s 169 -3.633676 6 C dxx
330 3.561130 14 H s 155 -2.668643 6 C s
14 -2.631108 1 C s 39 2.578241 2 C s
141 2.356513 5 C dxy 143 1.985799 5 C dyy
159 1.880061 6 C s 300 -1.881465 11 H s
Vector 291 Occ=0.000000D+00 E= 4.221267D+00
MO Center= 1.3D+00, 1.5D+00, 3.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.700439 3 C s 130 -4.956294 5 C s
6 -2.714537 1 C s 68 -2.591463 3 C s
93 2.504803 4 C s 126 2.487518 5 C s
310 -2.497025 12 H s 320 -2.486371 13 H s
114 2.459643 4 C dyy 112 -2.307004 4 C dxy
Vector 292 Occ=0.000000D+00 E= 4.280853D+00
MO Center= -2.0D+00, 7.2D-01, 6.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 5.590149 6 C py 12 3.998828 1 C py
126 3.791726 5 C s 11 3.729033 1 C px
127 -3.473896 5 C px 40 3.309153 2 C px
128 3.261919 5 C py 10 -2.911194 1 C s
70 -2.826166 3 C py 99 -2.787103 4 C py
Vector 293 Occ=0.000000D+00 E= 4.318077D+00
MO Center= -2.3D-01, 1.3D+00, 2.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.022618 1 C s 39 -5.075795 2 C s
25 -4.733229 1 C dxy 130 4.189149 5 C s
40 3.612989 2 C px 54 -3.466455 2 C dxy
11 3.388488 1 C px 225 3.177291 8 C s
72 -3.019308 3 C s 172 2.905047 6 C dyy
Vector 294 Occ=0.000000D+00 E= 4.360014D+00
MO Center= -1.4D-01, 1.3D+00, 6.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.407945 2 C s 310 -5.180314 12 H s
25 5.107946 1 C dxy 300 4.797430 11 H s
54 4.722793 2 C dxy 68 -4.377609 3 C s
130 -4.218428 5 C s 14 4.036761 1 C s
56 3.825337 2 C dyy 70 -3.562977 3 C py
Vector 295 Occ=0.000000D+00 E= 4.397091D+00
MO Center= -1.3D-01, -2.4D-02, -2.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 7.223363 3 C py 40 -5.774767 2 C px
98 5.343629 4 C px 127 5.336749 5 C px
157 -4.741325 6 C py 99 4.170444 4 C py
11 -3.928355 1 C px 126 2.801351 5 C s
68 -2.785101 3 C s 72 -2.687228 3 C s
Vector 296 Occ=0.000000D+00 E= 4.478542D+00
MO Center= -2.1D-01, 1.6D-01, -1.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.496287 1 C s 85 4.469233 3 C dyy
172 -4.311442 6 C dyy 141 -3.922234 5 C dxy
112 -3.901584 4 C dxy 53 -3.855046 2 C dxx
35 -3.769209 2 C s 64 3.786886 3 C s
24 3.562919 1 C dxx 140 3.473325 5 C dxx
Vector 297 Occ=0.000000D+00 E= 4.540601D+00
MO Center= -7.9D-02, 4.5D-01, -7.4D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -7.934278 3 C s 39 7.349371 2 C s
97 6.824604 4 C s 112 -6.340736 4 C dxy
330 5.777174 14 H s 72 5.080099 3 C s
85 4.852045 3 C dyy 169 -4.757203 6 C dxx
300 -4.237921 11 H s 221 -4.111786 8 C s
Vector 298 Occ=0.000000D+00 E= 4.601737D+00
MO Center= -1.8D+00, -1.9D+00, 1.4D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 11.740641 7 Cl s 196 -8.500432 7 Cl s
155 6.630909 6 C s 179 6.332957 7 Cl s
97 5.884410 4 C s 126 -5.870997 5 C s
68 -4.814116 3 C s 206 -4.502098 7 Cl dxx
209 -4.480561 7 Cl dyy 211 -4.420016 7 Cl dzz
Vector 299 Occ=0.000000D+00 E= 4.676308D+00
MO Center= -9.4D-01, 1.2D+00, 1.3D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.869465 2 C s 320 2.661687 13 H s
155 2.065519 6 C s 10 2.008123 1 C s
300 -1.929661 11 H s 112 1.842589 4 C dxy
72 -1.826641 3 C s 97 -1.795545 4 C s
126 -1.687080 5 C s 301 -1.611773 11 H s
Vector 300 Occ=0.000000D+00 E= 4.808016D+00
MO Center= -5.0D-01, 3.6D-01, -3.4D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.978359 7 Cl s 68 2.931407 3 C s
155 -2.697210 6 C s 310 -2.673810 12 H s
72 2.448128 3 C s 330 2.372156 14 H s
112 2.232147 4 C dxy 56 2.000673 2 C dyy
169 -1.958245 6 C dxx 130 -1.814668 5 C s
Vector 301 Occ=0.000000D+00 E= 4.928257D+00
MO Center= -4.7D-01, 6.1D-01, -1.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.408722 4 C dxy 225 -2.322904 8 C s
97 -2.197939 4 C s 320 2.148456 13 H s
25 -1.999410 1 C dxy 155 -1.936301 6 C s
73 1.907304 3 C px 180 1.862895 7 Cl s
10 1.656702 1 C s 141 1.651255 5 C dxy
Vector 302 Occ=0.000000D+00 E= 5.011462D+00
MO Center= 2.7D+00, 1.7D+00, 3.1D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.936919 3 C s 14 -5.290911 1 C s
44 -3.119898 2 C px 130 -2.547071 5 C s
103 -1.768862 4 C py 131 -1.741956 5 C px
102 -1.678723 4 C px 15 -1.614577 1 C px
278 -1.358476 10 O pz 68 -1.162824 3 C s
Vector 303 Occ=0.000000D+00 E= 5.058310D+00
MO Center= 1.8D+00, -2.1D-01, -3.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.261959 5 C s 72 -2.654805 3 C s
102 2.043810 4 C px 39 1.462357 2 C s
10 -1.305334 1 C s 249 -1.213262 9 O pz
155 0.986020 6 C s 245 0.972358 9 O pz
70 -0.956107 3 C py 73 -0.953937 3 C px
Vector 304 Occ=0.000000D+00 E= 5.080243D+00
MO Center= -1.7D-01, 5.3D-02, -1.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.336311 3 C s 130 -2.575775 5 C s
14 -2.433468 1 C s 221 -2.021823 8 C s
225 -2.019326 8 C s 160 2.000773 6 C px
151 -1.672606 6 C s 152 -1.468521 6 C px
131 -1.401006 5 C px 123 -1.349529 5 C px
Vector 305 Occ=0.000000D+00 E= 5.090595D+00
MO Center= 3.0D-01, 5.2D-01, -3.5D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.982516 3 C s 130 -2.898059 5 C s
83 2.290335 3 C dxy 132 -1.797783 5 C py
45 1.727461 2 C py 35 1.603284 2 C s
66 -1.586201 3 C py 95 -1.545699 4 C py
37 -1.448149 2 C py 102 -1.447666 4 C px
Vector 306 Occ=0.000000D+00 E= 5.167924D+00
MO Center= -1.2D+00, 1.6D+00, 1.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 4.560481 1 C dxy 54 3.823830 2 C dxy
169 3.841984 6 C dxx 300 3.611153 11 H s
27 -3.359890 1 C dyy 330 -2.974232 14 H s
97 2.941993 4 C s 6 -2.924773 1 C s
56 2.891782 2 C dyy 310 -2.807220 12 H s
Vector 307 Occ=0.000000D+00 E= 5.267286D+00
MO Center= 3.7D-02, 2.9D-01, -8.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.615045 5 C s 170 -2.337575 6 C dxy
153 -2.303970 6 C py 123 2.281510 5 C px
94 2.102890 4 C px 66 2.078519 3 C py
72 -1.918930 3 C s 36 -1.907631 2 C px
7 -1.814222 1 C px 54 1.690244 2 C dxy
Vector 308 Occ=0.000000D+00 E= 5.313301D+00
MO Center= 1.8D+00, 1.1D-01, -2.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 4.202580 3 C dxy 130 2.437075 5 C s
56 2.298330 2 C dyy 72 -2.257373 3 C s
222 1.913423 8 C px 236 1.906513 8 C dxy
69 1.896256 3 C px 66 -1.843323 3 C py
36 1.667316 2 C px 68 1.607445 3 C s
Vector 309 Occ=0.000000D+00 E= 5.614236D+00
MO Center= 2.6D+00, 1.5D+00, 2.9D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.811557 3 C s 276 1.796041 10 O px
130 -1.701063 5 C s 221 -1.697105 8 C s
250 -1.580741 9 O s 238 1.445032 8 C dyy
85 -1.423147 3 C dyy 68 1.388160 3 C s
222 1.310202 8 C px 223 -1.213023 8 C py
Vector 310 Occ=0.000000D+00 E= 6.025514D+00
MO Center= 2.6D+00, 1.2D+00, 1.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.937641 3 C s 14 -1.925283 1 C s
218 1.664126 8 C px 112 1.608530 4 C dxy
221 -1.487204 8 C s 85 -1.464830 3 C dyy
277 1.438174 10 O py 82 1.350631 3 C dxx
54 -1.333727 2 C dxy 39 -1.287727 2 C s
Vector 311 Occ=0.000000D+00 E= 6.373458D+00
MO Center= 2.7D+00, 3.8D-01, -1.9D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
236 2.539434 8 C dxy 219 2.430087 8 C py
97 2.378368 4 C s 248 1.717212 9 O py
217 -1.647128 8 C s 250 1.367210 9 O s
70 1.259250 3 C py 85 1.171074 3 C dyy
93 -1.150989 4 C s 265 -1.147091 9 O dxy
Vector 312 Occ=0.000000D+00 E= 6.784720D+00
MO Center= 2.9D+00, 9.2D-02, -3.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 -1.378461 9 O dxz 70 1.348754 3 C py
39 -1.112295 2 C s 262 -0.816444 9 O dyz
266 0.709604 9 O dxz 98 0.664054 4 C px
130 0.597871 5 C s 291 -0.574150 10 O dyz
14 -0.566039 1 C s 97 0.546453 4 C s
Vector 313 Occ=0.000000D+00 E= 6.862063D+00
MO Center= 2.8D+00, 1.3D+00, 2.0D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
289 1.511395 10 O dxz 70 -1.181201 3 C py
97 -0.996973 4 C s 40 0.910795 2 C px
295 -0.873025 10 O dxz 39 0.841418 2 C s
288 -0.816781 10 O dxy 130 -0.614785 5 C s
14 0.583236 1 C s 294 0.556227 10 O dxy
Vector 314 Occ=0.000000D+00 E= 6.882444D+00
MO Center= 2.9D+00, -1.9D-01, -4.3D-01, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.269504 3 C s 14 -1.248204 1 C s
236 -1.216924 8 C dxy 259 -1.160740 9 O dxy
127 -1.013428 5 C px 223 -0.992192 8 C py
126 -0.980901 5 C s 279 0.937946 10 O s
250 -0.871371 9 O s 97 0.863258 4 C s
Vector 315 Occ=0.000000D+00 E= 6.973004D+00
MO Center= 2.8D+00, 1.3D+00, 1.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 1.112016 10 O dyz 97 -0.912555 4 C s
70 -0.815384 3 C py 297 -0.779170 10 O dyz
72 -0.759788 3 C s 290 -0.699877 10 O dyy
54 -0.666647 2 C dxy 292 0.655119 10 O dzz
225 0.649383 8 C s 260 -0.591801 9 O dxz
Vector 316 Occ=0.000000D+00 E= 7.083471D+00
MO Center= 2.9D+00, 3.0D-02, -3.4D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 -1.014168 9 O dyz 260 1.005170 9 O dxz
72 -0.810695 3 C s 268 0.808365 9 O dyz
266 -0.783305 9 O dxz 85 0.749133 3 C dyy
289 -0.670638 10 O dxz 239 0.617194 8 C dyz
69 -0.589364 3 C px 112 -0.588786 4 C dxy
Vector 317 Occ=0.000000D+00 E= 7.176449D+00
MO Center= 2.8D+00, 1.1D+00, 1.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 3.150800 10 O s 236 2.193619 8 C dxy
223 -1.846235 8 C py 83 1.713184 3 C dxy
280 -1.445363 10 O px 217 -1.092260 8 C s
340 -1.060808 15 H s 254 -1.051208 9 O s
250 -0.997471 9 O s 298 -0.934605 10 O dzz
Vector 318 Occ=0.000000D+00 E= 7.232837D+00
MO Center= 2.9D+00, 5.5D-01, -1.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.460439 9 O s 279 -2.606657 10 O s
223 1.916478 8 C py 236 1.894740 8 C dxy
83 1.508260 3 C dxy 252 1.359212 9 O py
221 1.091848 8 C s 283 -1.005441 10 O s
235 -0.994839 8 C dxx 291 0.951342 10 O dyz
Vector 319 Occ=0.000000D+00 E= 7.307710D+00
MO Center= 2.9D+00, 5.3D-01, -1.4D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 3.469280 10 O s 250 2.496798 9 O s
72 -2.431948 3 C s 238 -2.102425 8 C dyy
340 -1.893412 15 H s 14 1.799634 1 C s
280 -1.738755 10 O px 69 1.566025 3 C px
283 -1.430266 10 O s 251 -1.404539 9 O px
Vector 320 Occ=0.000000D+00 E= 7.394428D+00
MO Center= 2.9D+00, 1.0D+00, 5.4D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.681272 9 O s 279 2.897635 10 O s
235 -2.791695 8 C dxx 68 -2.709684 3 C s
225 2.645576 8 C s 39 2.527027 2 C s
217 -2.436971 8 C s 238 -2.015585 8 C dyy
281 -1.853989 10 O py 159 -1.831901 6 C s
Vector 321 Occ=0.000000D+00 E= 7.486406D+00
MO Center= 2.9D+00, 1.4D+00, 2.1D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 1.800323 15 H s 294 1.641761 10 O dxy
130 1.553761 5 C s 279 -1.543282 10 O s
225 1.519413 8 C s 288 -1.501196 10 O dxy
72 -1.445777 3 C s 222 -1.421405 8 C px
159 -1.342638 6 C s 69 -1.247547 3 C px
Vector 322 Occ=0.000000D+00 E= 8.530736D+00
MO Center= -8.3D-01, 3.1D-01, 5.1D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.373462 5 C s 151 3.174470 6 C s
93 2.996158 4 C s 35 2.827803 2 C s
6 2.756663 1 C s 155 2.576275 6 C s
97 2.381456 4 C s 64 2.332053 3 C s
126 2.297920 5 C s 196 -2.195530 7 Cl s
Vector 323 Occ=0.000000D+00 E= 8.662320D+00
MO Center= -6.6D-01, 5.7D-01, 2.4D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -4.038696 5 C s 35 3.999413 2 C s
126 -3.260449 5 C s 6 3.132420 1 C s
39 2.898640 2 C s 10 2.503406 1 C s
93 -2.313104 4 C s 97 -1.926389 4 C s
52 -1.818042 2 C dzz 50 -1.806225 2 C dyy
Vector 324 Occ=0.000000D+00 E= 8.680974D+00
MO Center= -4.7D-01, 4.4D-01, -2.5D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.266690 3 C s 151 -3.520377 6 C s
68 3.400885 3 C s 93 3.150972 4 C s
155 -3.122935 6 C s 6 -2.680124 1 C s
72 -2.431233 3 C s 81 -1.954727 3 C dzz
76 -1.929512 3 C dxx 79 -1.918369 3 C dyy
Vector 325 Occ=0.000000D+00 E= 8.839178D+00
MO Center= 2.1D+00, 5.6D-01, -9.6D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 8.084536 8 C s 72 -5.863606 3 C s
217 5.670144 8 C s 130 3.222112 5 C s
232 -3.075527 8 C dyy 229 -3.034887 8 C dxx
234 -3.049426 8 C dzz 238 -3.035118 8 C dyy
240 -2.769877 8 C dzz 235 -2.749310 8 C dxx
Vector 326 Occ=0.000000D+00 E= 8.909730D+00
MO Center= -7.1D-01, 4.2D-01, 4.5D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -7.144520 5 C s 72 6.691603 3 C s
39 5.583317 2 C s 126 5.194872 5 C s
225 -4.881869 8 C s 155 -4.345079 6 C s
68 -3.391505 3 C s 122 3.228114 5 C s
159 3.137565 6 C s 35 2.998811 2 C s
Vector 327 Occ=0.000000D+00 E= 8.919155D+00
MO Center= -7.2D-01, 5.3D-01, 2.3D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -7.174201 3 C s 14 6.865962 1 C s
10 -5.766563 1 C s 97 -5.235272 4 C s
155 4.755415 6 C s 68 4.162950 3 C s
6 -3.083324 1 C s 93 -2.917696 4 C s
151 2.513630 6 C s 64 2.353911 3 C s
Vector 328 Occ=0.000000D+00 E= 9.025693D+00
MO Center= -4.1D-01, 5.6D-01, -4.5D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.237412 3 C s 39 -6.741723 2 C s
97 -6.496668 4 C s 10 6.344390 1 C s
126 5.923196 5 C s 155 -5.642189 6 C s
35 -2.502324 2 C s 64 2.376029 3 C s
6 2.351858 1 C s 93 -2.339735 4 C s
Vector 329 Occ=0.000000D+00 E= 1.434552D+01
MO Center= -2.0D+00, -2.4D+00, 1.6D-02, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 5.537702 7 Cl s 179 4.866960 7 Cl s
196 -3.805404 7 Cl s 177 -3.142990 7 Cl s
200 -2.657828 7 Cl dxx 203 -2.659073 7 Cl dyy
205 -2.659904 7 Cl dzz 206 -2.169358 7 Cl dxx
209 -2.155353 7 Cl dyy 211 -2.160694 7 Cl dzz
Vector 330 Occ=0.000000D+00 E= 1.762561D+01
MO Center= 2.9D+00, 1.1D+00, 8.9D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.498431 10 O s 279 4.620877 10 O s
72 -4.412647 3 C s 246 4.404822 9 O s
250 3.375997 9 O s 225 3.021047 8 C s
287 -2.739076 10 O dxx 292 -2.743913 10 O dzz
290 -2.729560 10 O dyy 130 2.677832 5 C s
Vector 331 Occ=0.000000D+00 E= 1.786138D+01
MO Center= 2.9D+00, 3.3D-01, -2.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.246736 9 O s 250 6.226572 9 O s
279 -4.260768 10 O s 275 -4.224939 10 O s
258 -2.750503 9 O dxx 261 -2.747859 9 O dyy
263 -2.750480 9 O dzz 269 -2.350154 9 O dzz
264 -2.332806 9 O dxx 267 -2.297752 9 O dyy
Vector 332 Occ=0.000000D+00 E= 2.586252D+01
MO Center= -2.0D+00, -2.3D+00, 1.5D-02, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 3.444294 7 Cl pz 183 3.412829 7 Cl pz
189 -2.434653 7 Cl pz 192 1.290847 7 Cl pz
195 -0.614880 7 Cl pz 199 0.290026 7 Cl pz
225 0.198540 8 C s 72 -0.189343 3 C s
144 0.174995 5 C dyz 130 0.168549 5 C s
Vector 333 Occ=0.000000D+00 E= 2.622184D+01
MO Center= -2.0D+00, -2.3D+00, 1.6D-02, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.127488 7 Cl px 181 3.109312 7 Cl px
187 -2.275482 7 Cl px 14 2.047024 1 C s
127 -1.895300 5 C px 97 1.834987 4 C s
185 -1.519115 7 Cl py 182 -1.510308 7 Cl py
155 -1.455259 6 C s 98 -1.364052 4 C px
Vector 334 Occ=0.000000D+00 E= 2.766945D+01
MO Center= -2.0D+00, -2.3D+00, 1.5D-02, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.876865 4 C s 155 4.694478 6 C s
126 -4.076581 5 C s 68 -3.807316 3 C s
10 -3.654726 1 C s 182 -3.259512 7 Cl py
185 -3.235354 7 Cl py 128 -2.787753 5 C py
188 2.654512 7 Cl py 39 2.533508 2 C s
Vector 335 Occ=0.000000D+00 E= 3.452723D+01
MO Center= -7.4D-01, 5.1D-01, 4.2D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.003405 1 C s 6 2.763855 1 C s
126 2.767820 5 C s 97 2.745810 4 C s
151 2.721917 6 C s 196 -2.734844 7 Cl s
35 2.676605 2 C s 93 2.650094 4 C s
122 2.403819 5 C s 155 2.354327 6 C s
Vector 336 Occ=0.000000D+00 E= 3.564665D+01
MO Center= -9.4D-03, 3.4D-01, -2.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 6.995132 8 C s 155 -5.806967 6 C s
151 -3.986961 6 C s 97 3.635343 4 C s
217 3.340027 8 C s 147 3.074304 6 C s
213 -2.945158 8 C s 68 -2.673565 3 C s
169 2.391394 6 C dxx 238 -2.140856 8 C dyy
Vector 337 Occ=0.000000D+00 E= 3.583718D+01
MO Center= -4.1D-03, 7.2D-01, -1.3D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.367276 2 C s 35 4.206548 2 C s
93 -3.830973 4 C s 130 -3.657486 5 C s
31 -3.277508 2 C s 97 -3.226367 4 C s
14 2.962118 1 C s 89 2.719336 4 C s
221 2.581856 8 C s 225 -2.478454 8 C s
Vector 338 Occ=0.000000D+00 E= 3.591280D+01
MO Center= -8.3D-01, 9.4D-01, 1.0D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 -8.103204 1 C s 10 7.745324 1 C s
72 7.626531 3 C s 6 4.031366 1 C s
97 3.886293 4 C s 68 -3.686377 3 C s
2 -3.457158 1 C s 126 -3.152909 5 C s
155 -3.100898 6 C s 16 2.803492 1 C py
Vector 339 Occ=0.000000D+00 E= 3.606146D+01
MO Center= 4.0D-01, 6.4D-01, -2.8D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.730958 3 C s 130 -6.194785 5 C s
221 -5.487580 8 C s 225 -4.569347 8 C s
155 -4.407427 6 C s 217 -3.512689 8 C s
159 3.373865 6 C s 39 3.219973 2 C s
126 3.212867 5 C s 213 2.879930 8 C s
Vector 340 Occ=0.000000D+00 E= 3.613666D+01
MO Center= -1.3D-01, -1.1D-02, -1.3D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.843683 3 C s 68 -6.289028 3 C s
130 -5.534312 5 C s 126 5.414189 5 C s
64 -4.672573 3 C s 225 -4.129296 8 C s
122 4.018752 5 C s 60 3.432226 3 C s
118 -2.980382 5 C s 143 -2.644723 5 C dyy
Vector 341 Occ=0.000000D+00 E= 3.648340D+01
MO Center= -3.8D-01, 2.9D-01, -7.7D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.530609 4 C s 126 -5.125786 5 C s
68 -5.026867 3 C s 39 3.883064 2 C s
155 3.849078 6 C s 10 -3.578665 1 C s
221 3.581445 8 C s 93 3.122309 4 C s
35 3.089224 2 C s 151 2.964539 6 C s
Vector 342 Occ=0.000000D+00 E= 6.693888D+01
MO Center= 2.9D+00, 8.4D-01, -1.3D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.771280 3 C s 250 -4.070828 9 O s
275 -4.089652 10 O s 279 -3.947637 10 O s
246 -3.535495 9 O s 225 -3.440129 8 C s
271 3.243601 10 O s 130 -2.903873 5 C s
242 2.860785 9 O s 283 2.126576 10 O s
Vector 343 Occ=0.000000D+00 E= 6.763601D+01
MO Center= 2.9D+00, 5.8D-01, -1.2D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 5.887659 9 O s 279 -4.956883 10 O s
246 3.865357 9 O s 275 -3.448722 10 O s
242 -3.285434 9 O s 271 2.903538 10 O s
283 2.145126 10 O s 241 2.040627 9 O s
269 -1.986705 9 O dzz 264 -1.973036 9 O dxx
Vector 344 Occ=0.000000D+00 E= 2.211155D+02
MO Center= -2.0D+00, -2.3D+00, 1.6D-02, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 1.979249 7 Cl s 177 -1.767256 7 Cl s
175 -1.555325 7 Cl s 180 1.239871 7 Cl s
179 1.087365 7 Cl s 196 -0.872817 7 Cl s
178 0.772387 7 Cl s 200 -0.627872 7 Cl dxx
203 -0.628051 7 Cl dyy 205 -0.628293 7 Cl dzz
center of mass
--------------
x = -0.00974918 y = -0.14040499 z = -0.01913221
moments of inertia (a.u.)
------------------
1284.057742243720 -795.458310659832 36.280553742041
-795.458310659832 2117.990024689851 -46.341644543166
36.280553742041 -46.341644543166 3355.873855404658
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 -1.387237 -0.396924 -0.396924 -0.593389
1 0 1 0 1.297258 2.107330 2.107330 -2.917403
1 0 0 1 0.447556 0.627722 0.627722 -0.807888
2 2 0 0 -56.339580 -565.722700 -565.722700 1075.105821
2 1 1 0 -0.669489 -194.322406 -194.322406 387.975322
2 1 0 1 2.127145 8.951498 8.951498 -15.775852
2 0 2 0 -42.834128 -351.860802 -351.860802 660.887475
2 0 1 1 0.821416 -12.991249 -12.991249 26.803914
2 0 0 2 -48.997912 -30.809260 -30.809260 12.620607
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 15
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 348
number of shells: 144
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
Cl 1.00 88 18.0 590
O 0.60 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 754
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=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.713575 3.062196 0.056504 -0.000012 -0.000014 -0.000059
2 C -0.095147 3.259421 -0.002792 0.000004 0.000007 0.000080
3 C 1.393648 1.082368 -0.055794 0.000023 0.000008 -0.000044
4 C 0.241552 -1.290344 -0.069502 -0.000030 -0.000015 -0.000025
5 C -2.368078 -1.450761 0.014049 0.000015 -0.000009 0.000043
6 C -3.868094 0.705408 0.078538 0.000003 0.000003 0.000020
7 Cl -3.815653 -4.433053 0.029414 -0.000001 0.000009 -0.000026
8 C 4.226571 1.140615 -0.153875 -0.000031 -0.000022 -0.000017
9 O 5.479150 -0.591076 -0.911389 0.000001 0.000003 -0.000001
10 O 5.372896 3.283444 0.671358 0.000017 0.000009 0.000052
11 H -3.864712 4.749131 0.074180 0.000008 0.000005 0.000020
12 H 0.751300 5.119158 -0.083892 -0.000005 -0.000004 -0.000037
13 H 1.402080 -2.965007 -0.147485 0.000008 0.000007 0.000023
14 H -5.900465 0.535336 0.132869 0.000002 0.000001 -0.000003
15 H 4.166880 4.413522 1.433884 -0.000002 0.000012 -0.000025
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 56.09 |
----------------------------------------
| WALL | 0.03 | 56.23 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 13 -880.58156687 -1.9D-07 0.00003 0.00001 0.00063 0.00245 4391.5
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 1.38989 -0.00000
2 Stretch 1 6 1.38881 -0.00000
3 Stretch 1 11 1.08076 -0.00000
4 Stretch 2 3 1.39595 -0.00000
5 Stretch 2 12 1.08212 -0.00000
6 Stretch 3 4 1.39579 0.00001
7 Stretch 3 8 1.50033 -0.00001
8 Stretch 4 5 1.38427 -0.00001
9 Stretch 4 13 1.07898 -0.00000
10 Stretch 5 6 1.39036 0.00000
11 Stretch 5 7 1.75427 -0.00001
12 Stretch 6 14 1.07963 -0.00000
13 Stretch 8 9 1.19991 -0.00000
14 Stretch 8 10 1.35812 0.00003
15 Stretch 10 15 0.96319 -0.00000
16 Bend 1 2 3 120.07398 -0.00000
17 Bend 1 2 12 118.80562 -0.00000
18 Bend 1 6 5 119.05117 0.00000
19 Bend 1 6 14 120.88383 -0.00000
20 Bend 2 1 6 120.40915 0.00000
21 Bend 2 1 11 120.00475 -0.00001
22 Bend 2 3 4 119.73384 -0.00000
23 Bend 2 3 8 123.20633 0.00000
24 Bend 3 2 12 121.07348 0.00000
25 Bend 3 4 5 119.38919 0.00000
26 Bend 3 4 13 119.36798 -0.00001
27 Bend 3 8 9 123.21805 0.00000
28 Bend 3 8 10 116.89271 0.00000
29 Bend 4 3 8 117.04777 -0.00000
30 Bend 4 5 6 121.33247 -0.00000
31 Bend 4 5 7 119.40201 0.00000
32 Bend 5 4 13 121.24278 0.00001
33 Bend 5 6 14 120.06387 -0.00000
34 Bend 6 1 11 119.58505 0.00000
35 Bend 6 5 7 119.26524 -0.00000
36 Bend 8 10 15 110.92460 0.00000
37 Bend 9 8 10 119.88918 -0.00000
38 Torsion 1 2 3 4 0.51362 -0.00000
39 Torsion 1 2 3 8 179.21234 0.00000
40 Torsion 1 6 5 4 0.04513 0.00000
41 Torsion 1 6 5 7 -179.76093 0.00001
42 Torsion 2 1 6 5 -0.65867 -0.00000
43 Torsion 2 1 6 14 179.72724 -0.00000
44 Torsion 2 3 4 5 -1.11289 0.00000
45 Torsion 2 3 4 13 178.80817 0.00000
46 Torsion 2 3 8 9 -157.93671 -0.00001
47 Torsion 2 3 8 10 22.15016 0.00000
48 Torsion 3 2 1 6 0.37994 0.00001
49 Torsion 3 2 1 11 -179.24422 -0.00000
50 Torsion 3 4 5 6 0.84068 0.00000
51 Torsion 3 4 5 7 -179.35352 -0.00001
52 Torsion 3 8 10 15 7.80099 -0.00002
53 Torsion 4 3 2 12 -176.96537 0.00001
54 Torsion 4 3 8 9 20.79458 0.00000
55 Torsion 4 3 8 10 -159.11855 0.00001
56 Torsion 4 5 6 14 179.66247 -0.00000
57 Torsion 5 4 3 8 -179.89041 -0.00001
58 Torsion 5 6 1 11 178.96706 0.00000
59 Torsion 6 1 2 12 177.91579 -0.00000
60 Torsion 6 5 4 13 -179.07885 -0.00000
61 Torsion 7 5 4 13 0.72695 -0.00001
62 Torsion 7 5 6 14 -0.14359 0.00001
63 Torsion 8 3 2 12 1.73335 0.00001
64 Torsion 8 3 4 13 0.03065 -0.00000
65 Torsion 9 8 10 15 -172.11519 -0.00001
66 Torsion 11 1 2 12 -1.70836 -0.00001
67 Torsion 11 1 6 14 -0.64704 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=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
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 : 15
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 348
number of shells: 144
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
Cl 1.00 88 18.0 590
O 0.60 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 754
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 : 8.90210E-07
Largest S eigenvalue : 7.57395E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
8.90D-07 1.75D-06 4.67D-06 7.57D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 4395.1
Time prior to 1st pass: 4395.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250070
Stack Space remaining (MW): 62.26 62256996
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -880.5815668142 -1.43D+03 8.02D-06 6.84D-07 4419.4
d= 0,ls=0.0,diis 2 -880.5815669418 -1.28D-07 1.12D-06 2.93D-08 4443.6
Total DFT energy = -880.581566941751
One electron energy = -2296.706530829133
Coulomb energy = 951.707351710242
Exchange-Corr. energy = -85.326523938267
Nuclear repulsion energy = 549.744136115407
Numeric. integr. density = 80.000005675209
Total iterative time = 48.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.015708D+02
MO Center= -2.0D+00, -2.3D+00, 1.6D-02, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.653933 7 Cl s 175 0.411634 7 Cl s
Vector 2 Occ=2.000000D+00 E=-1.919189D+01
MO Center= 2.8D+00, 1.7D+00, 3.5D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.552680 10 O s 271 0.463342 10 O s
279 0.034575 10 O s 72 -0.025391 3 C s
Vector 3 Occ=2.000000D+00 E=-1.912897D+01
MO Center= 2.9D+00, -3.1D-01, -4.8D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.552661 9 O s 242 0.463365 9 O s
250 0.039351 9 O s
Vector 4 Occ=2.000000D+00 E=-1.032619D+01
MO Center= 2.2D+00, 6.0D-01, -8.1D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.565295 8 C s 213 0.453032 8 C s
221 0.065730 8 C s 72 -0.044024 3 C s
217 0.031712 8 C s
Vector 5 Occ=2.000000D+00 E=-1.026620D+01
MO Center= -1.3D+00, -7.7D-01, 7.3D-03, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565247 5 C s 118 0.452799 5 C s
126 0.050551 5 C s 130 -0.043260 5 C s
122 0.036227 5 C s 72 0.031308 3 C s
Vector 6 Occ=2.000000D+00 E=-1.022811D+01
MO Center= 7.4D-01, 5.7D-01, -2.9D-02, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564663 3 C s 60 0.452183 3 C s
72 -0.057121 3 C s 68 0.052258 3 C s
64 0.035949 3 C s 14 0.026692 1 C s
225 0.025903 8 C s
Vector 7 Occ=2.000000D+00 E=-1.022060D+01
MO Center= -5.9D-02, 1.7D+00, -1.1D-03, r^2= 4.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.562736 2 C s 31 0.450753 2 C s
1 0.047677 1 C s 39 0.043808 2 C s
35 0.040341 2 C s 2 0.038281 1 C s
130 -0.032262 5 C s
Vector 8 Occ=2.000000D+00 E=-1.021820D+01
MO Center= -2.0D+00, 4.5D-01, 4.1D-02, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.546439 6 C s 147 0.437799 6 C s
1 0.143154 1 C s 2 0.114779 1 C s
155 0.052884 6 C s 72 -0.035864 3 C s
151 0.035244 6 C s
Vector 9 Occ=2.000000D+00 E=-1.021699D+01
MO Center= -1.5D+00, 1.5D+00, 3.0D-02, r^2= 1.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.544633 1 C s 2 0.436341 1 C s
146 -0.144140 6 C s 147 -0.115407 6 C s
10 0.051727 1 C s 30 -0.045121 2 C s
14 -0.037097 1 C s 72 0.036744 3 C s
31 -0.036080 2 C s 6 0.034797 1 C s
Vector 10 Occ=2.000000D+00 E=-1.021528D+01
MO Center= 1.3D-01, -6.8D-01, -3.7D-02, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564998 4 C s 89 0.452580 4 C s
97 0.043573 4 C s 93 0.039065 4 C s
14 -0.033250 1 C s
Vector 11 Occ=2.000000D+00 E=-9.485132D+00
MO Center= -2.0D+00, -2.3D+00, 1.6D-02, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.612123 7 Cl s 177 0.500742 7 Cl s
176 -0.327278 7 Cl s 175 -0.121773 7 Cl s
Vector 12 Occ=2.000000D+00 E=-7.249606D+00
MO Center= -2.0D+00, -2.3D+00, 1.6D-02, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 1.109069 7 Cl py 181 0.539854 7 Cl px
185 0.299926 7 Cl py 184 0.145993 7 Cl px
188 0.047502 7 Cl py
Vector 13 Occ=2.000000D+00 E=-7.239959D+00
MO Center= -2.0D+00, -2.3D+00, 1.6D-02, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.233243 7 Cl pz 186 0.333369 7 Cl pz
189 0.052124 7 Cl pz 181 0.039785 7 Cl px
Vector 14 Occ=2.000000D+00 E=-7.239536D+00
MO Center= -2.0D+00, -2.3D+00, 1.6D-02, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 1.108816 7 Cl px 182 -0.539944 7 Cl py
184 0.299739 7 Cl px 185 -0.145960 7 Cl py
187 0.046774 7 Cl px 183 -0.041472 7 Cl pz
Vector 15 Occ=2.000000D+00 E=-1.122295D+00
MO Center= 2.6D+00, 1.1D+00, 1.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 0.415862 10 O s 279 0.259061 10 O s
246 0.251419 9 O s 217 0.219390 8 C s
250 0.140083 9 O s 271 -0.139664 10 O s
213 -0.096381 8 C s 221 0.092333 8 C s
270 -0.090608 10 O s 242 -0.085390 9 O s
Vector 16 Occ=2.000000D+00 E=-1.041876D+00
MO Center= 2.7D+00, 5.3D-01, -1.2D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 0.411448 9 O s 275 -0.317982 10 O s
250 0.285633 9 O s 279 -0.199835 10 O s
242 -0.141273 9 O s 219 -0.119579 8 C py
271 0.106467 10 O s 217 0.103261 8 C s
215 -0.100474 8 C py 241 -0.091741 9 O s
Vector 17 Occ=2.000000D+00 E=-9.202760D-01
MO Center= -1.1D+00, -4.4D-01, 5.2D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.321652 7 Cl s 122 0.267719 5 C s
93 0.195820 4 C s 151 0.191086 6 C s
178 -0.182628 7 Cl s 35 0.147284 2 C s
64 0.141179 3 C s 6 0.137463 1 C s
180 0.122690 7 Cl s 126 0.103466 5 C s
Vector 18 Occ=2.000000D+00 E=-8.671316D-01
MO Center= -1.0D+00, -5.5D-01, 5.5D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.478838 7 Cl s 178 -0.270032 7 Cl s
35 -0.206226 2 C s 64 -0.203799 3 C s
180 0.197903 7 Cl s 6 -0.166883 1 C s
177 -0.149628 7 Cl s 196 0.139267 7 Cl s
122 0.083396 5 C s 43 -0.081253 2 C s
Vector 19 Occ=2.000000D+00 E=-7.993535D-01
MO Center= -5.6D-01, 5.3D-01, 1.4D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.263952 6 C s 64 -0.257174 3 C s
6 0.253547 1 C s 93 -0.211034 4 C s
155 0.102763 6 C s 147 -0.098822 6 C s
60 0.095739 3 C s 2 -0.092678 1 C s
68 -0.089619 3 C s 217 -0.089680 8 C s
Vector 20 Occ=2.000000D+00 E=-7.682473D-01
MO Center= -7.6D-01, 6.1D-03, 1.5D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.342110 7 Cl s 35 0.271867 2 C s
122 -0.230632 5 C s 93 -0.210209 4 C s
178 -0.190370 7 Cl s 180 0.155535 7 Cl s
151 -0.123656 6 C s 6 0.114945 1 C s
196 0.110002 7 Cl s 177 -0.105428 7 Cl s
Vector 21 Occ=2.000000D+00 E=-6.794674D-01
MO Center= 3.1D-01, 5.9D-01, 3.7D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.249866 8 C s 151 0.226459 6 C s
93 -0.170041 4 C s 64 0.154592 3 C s
246 -0.126978 9 O s 250 -0.120665 9 O s
35 -0.120045 2 C s 123 -0.109326 5 C px
65 0.105848 3 C px 277 -0.102166 10 O py
Vector 22 Occ=2.000000D+00 E=-6.410010D-01
MO Center= -6.0D-01, 6.2D-01, 1.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.244450 1 C s 122 -0.198064 5 C s
35 -0.184462 2 C s 93 0.170848 4 C s
153 0.140958 6 C py 179 0.130609 7 Cl s
66 -0.122224 3 C py 300 0.106093 11 H s
149 0.100041 6 C py 10 0.096893 1 C s
Vector 23 Occ=2.000000D+00 E=-6.326248D-01
MO Center= 1.8D+00, 1.2D+00, 2.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.252091 10 O py 273 0.172139 10 O py
72 -0.164815 3 C s 281 0.163222 10 O py
340 0.151507 15 H s 217 -0.142241 8 C s
278 0.129970 10 O pz 122 -0.127557 5 C s
339 0.127014 15 H s 218 -0.115658 8 C px
Vector 24 Occ=2.000000D+00 E=-5.756583D-01
MO Center= 1.4D-02, 5.3D-01, 5.6D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.160329 3 C px 179 -0.152092 7 Cl s
37 0.146623 2 C py 122 0.136703 5 C s
217 0.132510 8 C s 95 -0.123483 4 C py
310 0.122145 12 H s 64 -0.113895 3 C s
61 0.110635 3 C px 180 -0.110327 7 Cl s
Vector 25 Occ=2.000000D+00 E=-5.270166D-01
MO Center= -5.0D-01, 4.7D-01, 1.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.178082 6 C px 330 -0.150197 14 H s
217 0.136214 8 C s 148 0.126882 6 C px
6 0.125074 1 C s 122 0.125141 5 C s
329 -0.123520 14 H s 93 -0.114727 4 C s
151 -0.109505 6 C s 35 -0.101170 2 C s
Vector 26 Occ=2.000000D+00 E=-5.113684D-01
MO Center= -3.3D-01, 4.5D-01, -7.7D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.170847 6 C py 66 0.167725 3 C py
123 0.161948 5 C px 36 0.150207 2 C px
7 -0.144460 1 C px 94 -0.142595 4 C px
62 0.118282 3 C py 149 0.118480 6 C py
119 0.114428 5 C px 32 0.105916 2 C px
Vector 27 Occ=2.000000D+00 E=-4.789237D-01
MO Center= -8.5D-01, 2.5D-01, 9.7D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.203274 7 Cl py 8 0.150936 1 C py
64 0.151669 3 C s 182 -0.142224 7 Cl py
151 -0.122125 6 C s 180 -0.116836 7 Cl s
300 0.115877 11 H s 124 -0.114270 5 C py
299 0.110906 11 H s 188 0.106617 7 Cl py
Vector 28 Occ=2.000000D+00 E=-4.722723D-01
MO Center= 2.2D+00, 5.8D-01, -6.7D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.226046 1 C s 220 -0.221656 8 C pz
278 -0.158402 10 O pz 248 0.153507 9 O py
216 -0.150032 8 C pz 282 -0.132002 10 O pz
250 -0.129903 9 O s 277 0.125481 10 O py
72 -0.121716 3 C s 246 -0.117278 9 O s
Vector 29 Occ=2.000000D+00 E=-4.621535D-01
MO Center= -6.3D-01, 7.2D-02, -2.3D-03, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.180103 7 Cl py 95 -0.145105 4 C py
320 0.142073 13 H s 124 -0.133143 5 C py
37 -0.126410 2 C py 182 -0.123029 7 Cl py
300 -0.121718 11 H s 8 -0.119416 1 C py
7 0.113142 1 C px 180 -0.112313 7 Cl s
Vector 30 Occ=2.000000D+00 E=-4.614348D-01
MO Center= 2.2D+00, 8.4D-02, -2.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 0.238362 9 O s 246 0.195651 9 O s
219 0.187860 8 C py 248 -0.175759 9 O py
14 0.171595 1 C s 249 -0.171074 9 O pz
247 0.138146 9 O px 278 -0.132484 10 O pz
215 0.130866 8 C py 244 -0.127847 9 O py
Vector 31 Occ=2.000000D+00 E=-4.219001D-01
MO Center= -3.7D-01, 1.1D-01, 3.7D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.182282 7 Cl pz 125 0.175845 5 C pz
154 0.133821 6 C pz 130 -0.126678 5 C s
96 0.120494 4 C pz 14 0.118202 1 C s
183 -0.114031 7 Cl pz 225 -0.114536 8 C s
121 0.111941 5 C pz 129 0.112381 5 C pz
Vector 32 Occ=2.000000D+00 E=-4.208522D-01
MO Center= 1.3D-01, 8.6D-01, 1.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 -0.226201 10 O px 72 0.218716 3 C s
130 -0.192355 5 C s 280 -0.175985 10 O px
152 -0.156268 6 C px 272 -0.156859 10 O px
279 -0.151605 10 O s 36 -0.124046 2 C px
7 0.117791 1 C px 330 0.113757 14 H s
Vector 33 Occ=2.000000D+00 E=-3.971713D-01
MO Center= 7.4D-01, 4.6D-01, 4.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 0.201354 10 O px 130 0.173869 5 C s
72 -0.163759 3 C s 218 -0.160018 8 C px
280 0.159210 10 O px 279 0.150441 10 O s
225 0.149595 8 C s 248 -0.148651 9 O py
272 0.140631 10 O px 94 -0.137675 4 C px
Vector 34 Occ=2.000000D+00 E=-3.931468D-01
MO Center= -5.9D-01, 2.6D-01, -7.0D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.178069 3 C py 95 -0.166704 4 C py
191 -0.150600 7 Cl py 37 -0.147121 2 C py
153 -0.145048 6 C py 8 0.138174 1 C py
190 -0.131059 7 Cl px 62 0.125359 3 C py
124 0.124758 5 C py 300 0.119764 11 H s
Vector 35 Occ=2.000000D+00 E=-3.600067D-01
MO Center= -9.8D-01, -6.2D-01, 2.9D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.405078 7 Cl pz 183 -0.250871 7 Cl pz
195 0.245938 7 Cl pz 189 0.188051 7 Cl pz
72 0.171353 3 C s 38 -0.158941 2 C pz
67 -0.128205 3 C pz 9 -0.121340 1 C pz
42 -0.119108 2 C pz 34 -0.104255 2 C pz
Vector 36 Occ=2.000000D+00 E=-3.415874D-01
MO Center= 2.5D+00, 7.6D-01, -3.0D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.790077 3 C s 14 -0.488242 1 C s
130 -0.297588 5 C s 44 -0.293831 2 C px
278 0.279112 10 O pz 249 -0.261498 9 O pz
282 0.254975 10 O pz 253 -0.219487 9 O pz
274 0.190846 10 O pz 102 -0.181099 4 C px
Vector 37 Occ=2.000000D+00 E=-3.329000D-01
MO Center= -1.9D+00, -2.1D+00, 1.1D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.486341 7 Cl px 193 0.327671 7 Cl px
181 -0.304446 7 Cl px 191 -0.241817 7 Cl py
187 0.231978 7 Cl px 14 -0.225739 1 C s
194 -0.162760 7 Cl py 182 0.151620 7 Cl py
97 -0.123582 4 C s 155 0.117094 6 C s
Vector 38 Occ=2.000000D+00 E=-3.033692D-01
MO Center= 1.5D+00, 1.9D-01, -2.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.266702 9 O px 251 0.241763 9 O px
243 0.184565 9 O px 248 0.175802 9 O py
252 0.153132 9 O py 72 0.150018 3 C s
130 -0.149614 5 C s 244 0.122456 9 O py
9 -0.118285 1 C pz 154 -0.118166 6 C pz
Vector 39 Occ=2.000000D+00 E=-2.907933D-01
MO Center= 6.5D-01, 2.6D-01, -1.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.214249 9 O px 251 0.195196 9 O px
67 -0.174068 3 C pz 154 0.163563 6 C pz
96 -0.157380 4 C pz 9 0.152366 1 C pz
243 0.148323 9 O px 71 -0.135329 3 C pz
249 0.135478 9 O pz 158 0.134502 6 C pz
Vector 40 Occ=2.000000D+00 E=-2.776211D-01
MO Center= -1.0D+00, -3.7D-01, 9.6D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.324257 7 Cl pz 195 0.235247 7 Cl pz
125 -0.200767 5 C pz 38 0.198170 2 C pz
183 -0.197615 7 Cl pz 42 0.176026 2 C pz
129 -0.167207 5 C pz 189 0.151952 7 Cl pz
96 -0.145301 4 C pz 34 0.131054 2 C pz
Vector 41 Occ=0.000000D+00 E=-7.828002D-02
MO Center= 2.4D-01, 4.5D-01, -3.6D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.388132 3 C pz 162 0.288667 6 C pz
158 0.278747 6 C pz 71 0.251711 3 C pz
46 -0.228092 2 C pz 224 0.209909 8 C pz
154 0.202610 6 C pz 67 0.193823 3 C pz
104 -0.189365 4 C pz 42 -0.181951 2 C pz
Vector 42 Occ=0.000000D+00 E=-5.174289D-02
MO Center= -6.1D-01, 4.8D-01, 4.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -0.438027 2 C pz 17 0.424916 1 C pz
133 -0.384427 5 C pz 104 0.334939 4 C pz
13 0.317016 1 C pz 129 -0.315896 5 C pz
42 -0.297014 2 C pz 100 0.297958 4 C pz
341 -0.240354 15 H s 283 0.228821 10 O s
Vector 43 Occ=0.000000D+00 E=-2.693651D-02
MO Center= 9.6D-02, 2.7D+00, 4.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 -1.545046 11 H s 225 1.476370 8 C s
312 -1.360302 12 H s 43 1.211700 2 C s
132 1.197275 5 C py 73 -1.092134 3 C px
15 -1.082227 1 C px 72 -0.922296 3 C s
130 0.876702 5 C s 196 0.807428 7 Cl s
Vector 44 Occ=0.000000D+00 E=-6.401190D-03
MO Center= -1.5D+00, 1.2D+00, 3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.535294 5 C s 332 -2.084782 14 H s
196 -1.792860 7 Cl s 302 -1.799643 11 H s
160 -1.452085 6 C px 72 -1.428814 3 C s
45 -1.382617 2 C py 312 1.379734 12 H s
16 1.088892 1 C py 342 0.878992 15 H s
Vector 45 Occ=0.000000D+00 E= 1.008287D-04
MO Center= -2.3D+00, -1.6D+00, 4.2D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 5.875414 7 Cl s 132 4.814892 5 C py
72 -2.638390 3 C s 160 -2.184325 6 C px
131 2.160612 5 C px 225 2.078747 8 C s
332 -2.066038 14 H s 198 1.675446 7 Cl py
16 1.419264 1 C py 73 -1.250816 3 C px
Vector 46 Occ=0.000000D+00 E= 9.080487D-03
MO Center= -5.7D-01, 4.6D-01, 2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.553922 5 C s 14 -3.705463 1 C s
72 -3.215480 3 C s 322 -2.931135 13 H s
132 2.324095 5 C py 225 2.328777 8 C s
302 2.335204 11 H s 102 2.037911 4 C px
312 1.890120 12 H s 103 -1.808439 4 C py
Vector 47 Occ=0.000000D+00 E= 1.882479D-02
MO Center= 4.8D-01, 2.8D-01, -1.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.600098 1 C s 130 -2.328945 5 C s
322 1.204222 13 H s 103 1.112462 4 C py
74 -0.892068 3 C py 162 -0.857839 6 C pz
161 -0.818803 6 C py 132 -0.766304 5 C py
17 0.624873 1 C pz 102 -0.614265 4 C px
Vector 48 Occ=0.000000D+00 E= 2.407327D-02
MO Center= -4.6D-01, 7.4D-01, -3.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.576011 3 C s 14 -7.645067 1 C s
103 -3.994187 4 C py 332 3.879319 14 H s
322 -3.553840 13 H s 132 3.465191 5 C py
160 3.339800 6 C px 312 -2.983819 12 H s
15 -2.722622 1 C px 73 -2.667171 3 C px
Vector 49 Occ=0.000000D+00 E= 3.217662D-02
MO Center= -9.7D-01, 1.4D+00, 3.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 5.055232 11 H s 312 -4.417780 12 H s
16 -3.477315 1 C py 332 -3.460629 14 H s
15 2.844549 1 C px 45 2.584850 2 C py
103 2.416009 4 C py 160 -2.409169 6 C px
322 2.305114 13 H s 132 -2.060011 5 C py
Vector 50 Occ=0.000000D+00 E= 4.180572D-02
MO Center= -3.2D-01, -1.9D-01, -5.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.119597 3 C s 130 -6.060389 5 C s
102 -2.631695 4 C px 132 2.591566 5 C py
15 -2.567272 1 C px 14 -2.303170 1 C s
196 2.226535 7 Cl s 161 -2.111250 6 C py
322 1.711645 13 H s 73 -1.504412 3 C px
Vector 51 Occ=0.000000D+00 E= 4.595615D-02
MO Center= 1.2D-01, 4.9D-01, 4.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.865228 7 Cl s 312 -4.020432 12 H s
132 3.622688 5 C py 130 -3.428331 5 C s
45 2.691658 2 C py 131 2.410196 5 C px
322 1.952252 13 H s 159 -1.754530 6 C s
302 1.739678 11 H s 225 1.566527 8 C s
Vector 52 Occ=0.000000D+00 E= 6.158398D-02
MO Center= -4.4D-01, -7.0D-02, -3.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.701483 3 C s 312 -3.535061 12 H s
196 -2.967932 7 Cl s 16 -2.824803 1 C py
130 -2.805791 5 C s 45 2.743741 2 C py
302 2.701537 11 H s 132 -2.600075 5 C py
342 2.166799 15 H s 14 -2.104402 1 C s
Vector 53 Occ=0.000000D+00 E= 7.189274D-02
MO Center= 5.5D-01, 9.0D-01, 2.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.144149 3 C s 225 -7.402084 8 C s
132 -5.745698 5 C py 196 -5.588085 7 Cl s
159 4.777959 6 C s 131 -3.776088 5 C px
130 -3.090881 5 C s 302 2.727031 11 H s
226 2.628922 8 C px 74 -2.132416 3 C py
Vector 54 Occ=0.000000D+00 E= 7.357308D-02
MO Center= 2.3D-01, 2.2D-01, 3.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.337451 3 C s 225 -7.229035 8 C s
159 6.387831 6 C s 196 -5.357943 7 Cl s
14 -4.825406 1 C s 132 -3.849650 5 C py
131 -3.489106 5 C px 43 -3.050813 2 C s
226 2.998194 8 C px 15 2.873507 1 C px
Vector 55 Occ=0.000000D+00 E= 7.855760D-02
MO Center= -2.8D-01, -2.0D-01, 4.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.074628 3 C s 225 -10.124185 8 C s
159 9.703602 6 C s 43 -7.679542 2 C s
130 -6.233772 5 C s 73 6.177314 3 C px
16 5.158084 1 C py 102 -4.415382 4 C px
132 4.062334 5 C py 15 3.852807 1 C px
Vector 56 Occ=0.000000D+00 E= 8.383281D-02
MO Center= 1.6D-01, 1.4D+00, 3.2D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 12.501527 8 C s 72 -10.131673 3 C s
43 9.752876 2 C s 14 9.645934 1 C s
159 -8.263499 6 C s 161 -7.346715 6 C py
15 -4.814092 1 C px 312 -4.482849 12 H s
16 -4.091386 1 C py 73 -3.947090 3 C px
Vector 57 Occ=0.000000D+00 E= 9.377381D-02
MO Center= 4.2D-01, 1.8D-01, -2.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -15.071565 5 C s 72 13.808562 3 C s
225 -13.403113 8 C s 159 8.955470 6 C s
14 6.514814 1 C s 73 5.582096 3 C px
312 -5.322418 12 H s 44 4.813525 2 C px
102 -4.696104 4 C px 45 4.375821 2 C py
Vector 58 Occ=0.000000D+00 E= 9.757861D-02
MO Center= 3.2D-03, 8.2D-01, -9.9D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 10.042926 8 C s 72 -8.360402 3 C s
159 -7.722429 6 C s 226 -5.016448 8 C px
16 -4.717247 1 C py 302 4.711924 11 H s
44 -4.326011 2 C px 131 3.939491 5 C px
161 -3.212854 6 C py 101 -3.053414 4 C s
Vector 59 Occ=0.000000D+00 E= 1.015228D-01
MO Center= -1.7D+00, 1.9D+00, 1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 -8.081539 11 H s 16 7.386747 1 C py
130 6.032777 5 C s 132 6.030337 5 C py
14 -5.775049 1 C s 225 5.734914 8 C s
74 5.083946 3 C py 73 -4.986175 3 C px
15 -4.683656 1 C px 44 -4.077240 2 C px
Vector 60 Occ=0.000000D+00 E= 1.102967D-01
MO Center= -4.4D-01, 1.4D+00, -1.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.003596 3 C s 130 -19.284833 5 C s
225 -8.476817 8 C s 312 -8.429629 12 H s
196 7.835868 7 Cl s 45 7.317248 2 C py
160 6.622156 6 C px 132 5.828846 5 C py
332 5.247868 14 H s 102 -5.107800 4 C px
Vector 61 Occ=0.000000D+00 E= 1.117723D-01
MO Center= -8.3D-01, -1.3D-01, -6.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.639482 3 C s 130 -12.904263 5 C s
225 -9.046815 8 C s 159 5.569873 6 C s
160 4.815777 6 C px 332 4.530320 14 H s
226 3.272732 8 C px 103 -3.057568 4 C py
73 2.875287 3 C px 43 -2.614222 2 C s
Vector 62 Occ=0.000000D+00 E= 1.184104D-01
MO Center= -6.8D-01, 2.6D-02, 1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.240209 1 C s 225 -4.100012 8 C s
196 -3.752592 7 Cl s 132 -3.542930 5 C py
159 3.133243 6 C s 162 2.914989 6 C pz
73 2.762415 3 C px 15 2.449048 1 C px
72 -2.311042 3 C s 44 2.279491 2 C px
Vector 63 Occ=0.000000D+00 E= 1.212645D-01
MO Center= -2.4D+00, -1.5D-02, -3.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 33.599453 1 C s 72 -20.952441 3 C s
130 -15.321551 5 C s 131 11.454392 5 C px
160 -10.785676 6 C px 161 -9.821041 6 C py
332 -9.529397 14 H s 44 8.833540 2 C px
15 7.683752 1 C px 196 7.449106 7 Cl s
Vector 64 Occ=0.000000D+00 E= 1.224448D-01
MO Center= -2.4D-01, -5.3D-01, -6.2D-05, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.064569 3 C s 196 7.750892 7 Cl s
14 -7.264495 1 C s 132 7.122568 5 C py
225 6.873473 8 C s 130 -5.887089 5 C s
44 -5.601526 2 C px 159 -4.994881 6 C s
103 -4.470517 4 C py 73 -3.944857 3 C px
Vector 65 Occ=0.000000D+00 E= 1.250748D-01
MO Center= -7.4D-01, -3.9D-01, -5.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.300131 5 C s 225 5.015594 8 C s
14 -4.550954 1 C s 72 -4.031570 3 C s
160 -4.021300 6 C px 159 -2.416066 6 C s
332 -2.350017 14 H s 75 -2.213905 3 C pz
44 -2.155561 2 C px 228 1.856485 8 C pz
Vector 66 Occ=0.000000D+00 E= 1.279792D-01
MO Center= -4.7D-01, -3.9D-01, 3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 5.350293 4 C py 14 -4.663667 1 C s
130 4.068771 5 C s 322 3.633723 13 H s
225 -3.243775 8 C s 75 3.042605 3 C pz
161 2.924223 6 C py 196 -2.873170 7 Cl s
43 -2.697521 2 C s 132 -2.700696 5 C py
Vector 67 Occ=0.000000D+00 E= 1.325448D-01
MO Center= 4.1D-01, -1.2D+00, -8.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.592589 1 C s 103 11.789726 4 C py
72 -11.493936 3 C s 322 11.034220 13 H s
130 -10.636715 5 C s 132 -7.995632 5 C py
225 -6.520313 8 C s 44 5.991369 2 C px
73 5.985598 3 C px 74 -5.982083 3 C py
Vector 68 Occ=0.000000D+00 E= 1.468650D-01
MO Center= 5.8D-01, 6.1D-01, -2.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.940996 5 C s 312 9.067463 12 H s
16 8.173054 1 C py 45 -7.692616 2 C py
43 -7.256729 2 C s 161 6.904444 6 C py
302 -5.863747 11 H s 14 -5.099916 1 C s
72 -4.959135 3 C s 227 4.888923 8 C py
Vector 69 Occ=0.000000D+00 E= 1.562075D-01
MO Center= -1.4D-01, 4.7D-01, 8.6D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.309857 5 C s 72 -21.130993 3 C s
15 10.366069 1 C px 103 7.901616 4 C py
161 7.394130 6 C py 196 -6.918954 7 Cl s
302 5.607888 11 H s 160 -5.504430 6 C px
73 4.839761 3 C px 102 4.834076 4 C px
Vector 70 Occ=0.000000D+00 E= 1.594730D-01
MO Center= -3.6D-01, 1.5D-01, 1.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.853988 3 C s 225 -15.386536 8 C s
159 11.870473 6 C s 14 -9.311046 1 C s
161 8.951014 6 C py 15 8.434461 1 C px
43 -5.625840 2 C s 302 5.347008 11 H s
226 5.183952 8 C px 312 -4.479581 12 H s
Vector 71 Occ=0.000000D+00 E= 1.630300D-01
MO Center= -1.2D-01, 1.1D+00, 2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.466376 5 C s 16 14.359618 1 C py
14 -12.464779 1 C s 43 -10.179153 2 C s
45 -9.178417 2 C py 161 9.108411 6 C py
159 8.541846 6 C s 102 7.985838 4 C px
225 -7.263488 8 C s 302 -6.261931 11 H s
Vector 72 Occ=0.000000D+00 E= 1.714959D-01
MO Center= -7.0D-01, 1.5D-01, -1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -27.192638 5 C s 14 25.865793 1 C s
225 -17.100759 8 C s 159 11.501790 6 C s
161 -11.420210 6 C py 44 10.413788 2 C px
73 8.018906 3 C px 131 7.802547 5 C px
196 7.091499 7 Cl s 43 -6.123039 2 C s
Vector 73 Occ=0.000000D+00 E= 1.772738D-01
MO Center= -1.9D-01, 7.3D-01, -4.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 34.069858 5 C s 72 -18.508634 3 C s
161 11.559074 6 C py 14 -10.652235 1 C s
102 10.287126 4 C px 15 9.875208 1 C px
16 7.589598 1 C py 75 6.901075 3 C pz
46 -5.939875 2 C pz 159 5.804819 6 C s
Vector 74 Occ=0.000000D+00 E= 1.814307D-01
MO Center= -3.9D-01, -4.5D-02, 1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.466075 5 C s 72 -19.288968 3 C s
133 7.588562 5 C pz 161 7.486652 6 C py
102 7.049255 4 C px 14 -6.016511 1 C s
16 5.258654 1 C py 15 4.871791 1 C px
162 -4.735177 6 C pz 74 4.686034 3 C py
Vector 75 Occ=0.000000D+00 E= 1.930591D-01
MO Center= -3.0D-01, 1.2D+00, 2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 53.692635 3 C s 14 -38.272963 1 C s
130 -18.285146 5 C s 44 -15.329603 2 C px
102 -14.084263 4 C px 132 13.899503 5 C py
103 -12.135105 4 C py 45 9.710138 2 C py
196 9.671836 7 Cl s 15 -6.480094 1 C px
Vector 76 Occ=0.000000D+00 E= 1.981054D-01
MO Center= -3.2D-02, 4.7D-01, 2.2D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 60.374787 3 C s 14 -35.137918 1 C s
131 -19.522571 5 C px 196 -16.912437 7 Cl s
225 -16.798869 8 C s 130 -12.305435 5 C s
44 -11.297238 2 C px 159 9.696365 6 C s
160 8.955272 6 C px 103 -8.547578 4 C py
Vector 77 Occ=0.000000D+00 E= 2.005417D-01
MO Center= -3.8D-01, 3.0D-01, 4.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 45.359774 1 C s 130 -27.819960 5 C s
132 -24.420427 5 C py 196 -17.374791 7 Cl s
225 -15.932939 8 C s 73 15.268220 3 C px
74 -11.737946 3 C py 161 -10.850285 6 C py
159 9.804138 6 C s 16 -9.244985 1 C py
Vector 78 Occ=0.000000D+00 E= 2.076412D-01
MO Center= 1.2D+00, 7.4D-01, 6.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.861656 1 C s 43 15.087066 2 C s
225 12.774755 8 C s 159 -12.669395 6 C s
161 -12.242105 6 C py 130 -10.740140 5 C s
15 -9.790427 1 C px 16 -9.056672 1 C py
72 -9.053196 3 C s 73 -6.532985 3 C px
Vector 79 Occ=0.000000D+00 E= 2.153481D-01
MO Center= -7.1D-01, 6.8D-01, -5.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 34.870397 3 C s 130 -32.229211 5 C s
15 -24.563707 1 C px 43 24.299825 2 C s
159 -24.326105 6 C s 73 -21.673122 3 C px
225 15.806302 8 C s 161 -13.786450 6 C py
45 13.567709 2 C py 16 -12.721715 1 C py
Vector 80 Occ=0.000000D+00 E= 2.361815D-01
MO Center= 6.0D-01, 1.2D+00, -1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 53.020346 8 C s 72 -47.312252 3 C s
159 -45.241911 6 C s 43 24.070538 2 C s
73 -20.655922 3 C px 16 -16.304520 1 C py
44 -15.886248 2 C px 15 -13.649796 1 C px
130 12.645992 5 C s 226 -12.697883 8 C px
Vector 81 Occ=0.000000D+00 E= 2.436973D-01
MO Center= -7.8D-01, 2.7D-01, 6.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.413178 1 C s 72 -22.726564 3 C s
43 22.401467 2 C s 161 -21.157184 6 C py
196 -20.061624 7 Cl s 225 17.002962 8 C s
159 -14.456054 6 C s 132 -12.811044 5 C py
16 -10.917106 1 C py 15 -10.529568 1 C px
Vector 82 Occ=0.000000D+00 E= 2.469589D-01
MO Center= 5.6D-02, 2.8D-01, -9.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 44.488176 8 C s 130 39.971360 5 C s
159 -34.863176 6 C s 72 -33.013207 3 C s
73 -23.311983 3 C px 43 21.231768 2 C s
14 -18.885385 1 C s 196 -16.781140 7 Cl s
44 -16.129487 2 C px 15 -15.359194 1 C px
Vector 83 Occ=0.000000D+00 E= 2.539248D-01
MO Center= -2.2D-01, 3.2D-01, 2.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 22.435451 8 C s 159 -19.634379 6 C s
130 -15.915200 5 C s 161 -15.792357 6 C py
14 15.215518 1 C s 72 -14.523561 3 C s
43 12.711870 2 C s 15 -12.567627 1 C px
131 10.291466 5 C px 132 7.168560 5 C py
Vector 84 Occ=0.000000D+00 E= 2.611224D-01
MO Center= -1.8D-01, 9.7D-02, -1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 39.568591 5 C s 72 -25.755255 3 C s
15 13.822816 1 C px 161 11.858774 6 C py
102 10.607153 4 C px 14 -9.959501 1 C s
160 -9.180474 6 C px 159 8.877418 6 C s
43 -7.694489 2 C s 16 7.498454 1 C py
Vector 85 Occ=0.000000D+00 E= 2.639535D-01
MO Center= -8.1D-02, 7.3D-01, -3.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 47.349248 3 C s 14 -31.319587 1 C s
130 -16.981757 5 C s 103 -15.276919 4 C py
45 14.893919 2 C py 44 -14.183114 2 C px
15 -13.223684 1 C px 131 -12.178174 5 C px
16 -11.248141 1 C py 43 11.037444 2 C s
Vector 86 Occ=0.000000D+00 E= 2.720712D-01
MO Center= 1.8D+00, 8.6D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -24.413491 8 C s 14 23.488160 1 C s
159 22.668434 6 C s 44 18.019938 2 C px
73 17.991373 3 C px 43 -16.680744 2 C s
72 -16.018827 3 C s 15 15.433942 1 C px
196 10.740580 7 Cl s 131 7.162737 5 C px
Vector 87 Occ=0.000000D+00 E= 2.851167D-01
MO Center= 2.2D+00, 5.5D-02, -7.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.038551 6 C s 15 11.633004 1 C px
225 -11.328122 8 C s 44 9.023622 2 C px
43 -7.475446 2 C s 73 6.625046 3 C px
161 6.518607 6 C py 196 6.547564 7 Cl s
72 -6.476242 3 C s 130 6.072339 5 C s
Vector 88 Occ=0.000000D+00 E= 2.930095D-01
MO Center= 4.2D-01, 7.1D-01, 8.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -50.750029 3 C s 14 47.361079 1 C s
44 16.370638 2 C px 131 14.429007 5 C px
103 13.028618 4 C py 161 -10.400450 6 C py
160 -9.845114 6 C px 102 9.272798 4 C px
74 -9.072585 3 C py 15 8.161908 1 C px
Vector 89 Occ=0.000000D+00 E= 2.966208D-01
MO Center= 1.7D+00, 1.0D+00, 6.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.649881 1 C py 72 -12.798848 3 C s
45 -11.214077 2 C py 225 -10.713378 8 C s
130 10.436100 5 C s 14 9.559238 1 C s
44 8.631409 2 C px 159 7.960690 6 C s
302 -7.117644 11 H s 43 -7.003310 2 C s
Vector 90 Occ=0.000000D+00 E= 3.055088D-01
MO Center= 2.5D+00, 8.1D-01, -2.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.597268 3 C s 130 -16.005268 5 C s
14 -13.237969 1 C s 45 10.067777 2 C py
44 -7.800006 2 C px 131 -7.452834 5 C px
160 7.215511 6 C px 74 -7.083588 3 C py
227 6.492474 8 C py 15 -5.826215 1 C px
Vector 91 Occ=0.000000D+00 E= 3.104367D-01
MO Center= 1.7D+00, 1.6D-01, -2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 21.748668 5 C s 72 -16.890182 3 C s
73 -9.364348 3 C px 16 8.147745 1 C py
102 7.317055 4 C px 45 -5.843704 2 C py
196 -5.093134 7 Cl s 302 -4.637830 11 H s
103 4.213832 4 C py 74 3.976447 3 C py
Vector 92 Occ=0.000000D+00 E= 3.149031D-01
MO Center= -6.6D-03, 2.9D-01, 2.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 22.194191 8 C s 44 -17.346860 2 C px
159 -16.861379 6 C s 43 13.617378 2 C s
14 -13.074126 1 C s 103 -12.064691 4 C py
73 -11.997143 3 C px 196 -11.273216 7 Cl s
72 7.793506 3 C s 160 -7.807663 6 C px
Vector 93 Occ=0.000000D+00 E= 3.236699D-01
MO Center= 7.5D-02, 1.6D-01, -2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 23.317247 5 C s 225 -16.569069 8 C s
72 -14.934402 3 C s 43 -14.135668 2 C s
159 13.862432 6 C s 102 13.264107 4 C px
44 12.919835 2 C px 16 12.403181 1 C py
160 10.837721 6 C px 161 10.362208 6 C py
Vector 94 Occ=0.000000D+00 E= 3.362096D-01
MO Center= 1.4D+00, 1.2D+00, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.390516 3 C s 130 -17.080415 5 C s
159 11.930262 6 C s 73 11.809491 3 C px
225 -11.469483 8 C s 283 -11.018175 10 O s
16 9.122292 1 C py 102 -9.069473 4 C px
132 8.830951 5 C py 160 8.634100 6 C px
Vector 95 Occ=0.000000D+00 E= 3.453070D-01
MO Center= 6.5D-01, -1.0D-01, -4.0D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 28.755664 1 C s 130 -24.999718 5 C s
225 -19.509111 8 C s 73 15.643392 3 C px
159 14.763951 6 C s 102 -13.183039 4 C px
15 11.908258 1 C px 44 11.171776 2 C px
131 10.965944 5 C px 74 -10.069715 3 C py
Vector 96 Occ=0.000000D+00 E= 3.634521D-01
MO Center= 9.8D-01, 2.1D-02, -1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.208984 6 C s 43 -7.367515 2 C s
15 6.763040 1 C px 225 -6.611732 8 C s
73 6.484738 3 C px 161 5.937446 6 C py
283 -5.753732 10 O s 254 5.628767 9 O s
102 -5.579471 4 C px 39 -5.337199 2 C s
Vector 97 Occ=0.000000D+00 E= 3.835715D-01
MO Center= 2.9D-01, -2.6D-01, -4.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.107157 3 C s 130 -18.650110 5 C s
15 -11.510953 1 C px 14 -9.600165 1 C s
102 -8.264281 4 C px 44 -7.841799 2 C px
103 -7.387652 4 C py 43 6.758366 2 C s
73 -5.433306 3 C px 159 -5.373779 6 C s
Vector 98 Occ=0.000000D+00 E= 4.000958D-01
MO Center= -2.9D-01, 7.2D-01, 1.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.652371 1 C s 73 11.693234 3 C px
159 7.520027 6 C s 225 -7.125761 8 C s
132 -6.591667 5 C py 283 -6.525243 10 O s
72 -6.155608 3 C s 15 5.762893 1 C px
39 5.716321 2 C s 44 4.557697 2 C px
Vector 99 Occ=0.000000D+00 E= 4.076648D-01
MO Center= -6.3D-01, -5.1D-01, 6.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.609053 3 C s 130 -15.220046 5 C s
225 -13.517605 8 C s 159 9.465786 6 C s
102 -7.681955 4 C px 73 5.370537 3 C px
39 -4.702032 2 C s 43 -3.992894 2 C s
103 -3.847564 4 C py 227 -3.854836 8 C py
Vector 100 Occ=0.000000D+00 E= 4.145419D-01
MO Center= 2.0D-02, -1.3D-01, -8.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.003358 3 C s 130 -17.996315 5 C s
102 -6.488517 4 C px 16 -4.622760 1 C py
45 4.440300 2 C py 225 -4.282688 8 C s
126 3.985011 5 C s 97 3.592021 4 C s
10 -3.433528 1 C s 68 3.302535 3 C s
Vector 101 Occ=0.000000D+00 E= 4.161966D-01
MO Center= -9.0D-01, -1.1D+00, -2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.035482 5 C s 254 5.026850 9 O s
74 4.891992 3 C py 16 4.670819 1 C py
126 -4.580952 5 C s 102 -4.211278 4 C px
221 -3.612338 8 C s 14 -3.257251 1 C s
132 3.000103 5 C py 39 2.765243 2 C s
Vector 102 Occ=0.000000D+00 E= 4.273667D-01
MO Center= -7.5D-01, -7.7D-02, -1.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -16.672560 3 C s 14 16.238175 1 C s
225 13.179010 8 C s 43 9.929977 2 C s
159 -9.554285 6 C s 161 -8.049496 6 C py
16 -6.370085 1 C py 160 -6.040937 6 C px
97 5.220887 4 C s 332 -4.542615 14 H s
Vector 103 Occ=0.000000D+00 E= 4.378224D-01
MO Center= -5.3D-01, -6.7D-01, -9.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.892238 3 C s 159 6.344289 6 C s
102 -5.980250 4 C px 103 -5.253784 4 C py
73 4.890823 3 C px 225 -4.510237 8 C s
196 -4.473381 7 Cl s 227 -3.616609 8 C py
70 3.474204 3 C py 16 3.122437 1 C py
Vector 104 Occ=0.000000D+00 E= 4.416500D-01
MO Center= -1.4D+00, -1.3D+00, -2.6D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.788041 3 C s 130 -4.594979 5 C s
14 -3.040490 1 C s 44 -3.004762 2 C px
254 -2.909670 9 O s 126 2.817545 5 C s
10 2.310206 1 C s 103 -2.258860 4 C py
131 -2.036568 5 C px 45 1.960988 2 C py
Vector 105 Occ=0.000000D+00 E= 4.441039D-01
MO Center= -1.4D+00, -1.3D+00, 1.1D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -10.104440 8 C s 72 9.951525 3 C s
159 9.550112 6 C s 43 -7.682640 2 C s
73 7.217647 3 C px 14 -4.554031 1 C s
161 4.507679 6 C py 15 3.975976 1 C px
103 -3.796872 4 C py 16 3.617873 1 C py
Vector 106 Occ=0.000000D+00 E= 4.551396D-01
MO Center= -7.0D-01, 9.1D-01, 5.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.112651 3 C s 73 -13.812654 3 C px
43 11.678713 2 C s 159 -11.118110 6 C s
14 -10.439966 1 C s 225 7.471885 8 C s
15 -7.413630 1 C px 45 7.130155 2 C py
39 -6.090731 2 C s 130 -6.088325 5 C s
Vector 107 Occ=0.000000D+00 E= 4.635159D-01
MO Center= -6.3D-01, -8.0D-01, 1.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 24.999415 5 C s 72 -15.468912 3 C s
97 11.201170 4 C s 196 -9.914901 7 Cl s
14 -8.818782 1 C s 132 -8.532551 5 C py
161 8.318136 6 C py 103 7.265113 4 C py
131 -7.202455 5 C px 102 7.158128 4 C px
Vector 108 Occ=0.000000D+00 E= 4.721440D-01
MO Center= -8.7D-01, 1.6D-01, -2.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.234880 3 C s 130 -17.684284 5 C s
225 -9.274611 8 C s 102 -7.801684 4 C px
159 7.644241 6 C s 14 -7.358861 1 C s
155 -6.445616 6 C s 103 -5.783324 4 C py
196 5.544076 7 Cl s 132 5.301551 5 C py
Vector 109 Occ=0.000000D+00 E= 4.832216D-01
MO Center= -1.1D+00, -9.7D-02, 1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 17.685056 5 C s 72 -9.886338 3 C s
132 9.045093 5 C py 14 -7.911426 1 C s
196 7.946679 7 Cl s 15 7.181625 1 C px
10 6.851578 1 C s 161 6.823099 6 C py
159 6.582522 6 C s 160 -6.117297 6 C px
Vector 110 Occ=0.000000D+00 E= 4.886877D-01
MO Center= -4.6D-01, -1.4D-01, 1.1D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.798834 1 C s 130 -5.519544 5 C s
102 -4.973532 4 C px 10 -4.746132 1 C s
73 4.055296 3 C px 321 3.844268 13 H s
97 3.750128 4 C s 99 3.416225 4 C py
40 -3.357431 2 C px 45 -3.354249 2 C py
Vector 111 Occ=0.000000D+00 E= 4.969908D-01
MO Center= 1.8D-01, 6.4D-01, 2.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.076511 3 C s 225 -18.182337 8 C s
159 15.436799 6 C s 221 -14.766063 8 C s
43 -11.620647 2 C s 130 -10.724680 5 C s
73 8.021300 3 C px 16 7.503958 1 C py
39 6.257995 2 C s 102 -6.022591 4 C px
Vector 112 Occ=0.000000D+00 E= 5.033253D-01
MO Center= -6.7D-01, 1.1D+00, 9.1D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.957433 3 C s 130 -17.523503 5 C s
225 -16.243369 8 C s 159 10.132215 6 C s
221 -8.038420 8 C s 131 -6.046435 5 C px
283 5.408537 10 O s 102 -5.254022 4 C px
132 -4.205172 5 C py 14 -4.110052 1 C s
Vector 113 Occ=0.000000D+00 E= 5.182714D-01
MO Center= -1.9D-01, 4.4D-01, 2.5D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.362816 3 C s 130 -16.012458 5 C s
225 -15.948716 8 C s 159 9.839248 6 C s
131 -6.046161 5 C px 68 -4.980493 3 C s
102 -4.796707 4 C px 196 -4.692478 7 Cl s
126 4.561393 5 C s 226 4.502595 8 C px
Vector 114 Occ=0.000000D+00 E= 5.270210D-01
MO Center= -9.5D-01, -8.4D-01, 5.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.243355 3 C s 130 -22.674102 5 C s
196 -20.199888 7 Cl s 132 -17.019748 5 C py
126 12.132714 5 C s 131 -10.211800 5 C px
225 -9.927866 8 C s 43 6.916933 2 C s
16 -6.862337 1 C py 102 -6.365481 4 C px
Vector 115 Occ=0.000000D+00 E= 5.374728D-01
MO Center= 1.7D-01, 9.3D-01, 4.1D-03, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 8.696654 8 C s 196 -7.662439 7 Cl s
159 -7.522472 6 C s 132 -5.730797 5 C py
44 -5.630609 2 C px 43 5.598109 2 C s
72 -5.576229 3 C s 341 5.010103 15 H s
283 -4.074240 10 O s 221 3.722132 8 C s
Vector 116 Occ=0.000000D+00 E= 5.505152D-01
MO Center= 4.5D-02, 3.9D-01, -2.1D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 10.912750 8 C s 72 -9.615444 3 C s
159 -8.229660 6 C s 132 5.370685 5 C py
155 -5.049903 6 C s 196 4.482494 7 Cl s
73 -4.261816 3 C px 43 4.203653 2 C s
97 4.011428 4 C s 221 3.990138 8 C s
Vector 117 Occ=0.000000D+00 E= 5.621504D-01
MO Center= 3.8D-01, 1.8D-01, -6.1D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.939604 3 C s 14 -11.859891 1 C s
68 -10.484338 3 C s 225 -10.392184 8 C s
130 -8.839065 5 C s 159 7.492124 6 C s
39 5.969678 2 C s 43 -5.538585 2 C s
131 -4.556480 5 C px 102 -4.507589 4 C px
Vector 118 Occ=0.000000D+00 E= 5.751330D-01
MO Center= -8.0D-02, 3.0D-01, 1.8D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.549974 3 C s 130 -15.634097 5 C s
10 10.235972 1 C s 15 -9.445943 1 C px
102 -8.628447 4 C px 45 8.312887 2 C py
14 -8.163209 1 C s 159 -7.462842 6 C s
155 -7.339921 6 C s 44 -7.118849 2 C px
Vector 119 Occ=0.000000D+00 E= 5.793905D-01
MO Center= -5.2D-01, 5.7D-01, 1.1D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 5.920822 8 C s 14 -4.803068 1 C s
130 4.395465 5 C s 16 3.491737 1 C py
10 3.459339 1 C s 68 -3.209998 3 C s
102 2.169094 4 C px 132 2.024215 5 C py
161 1.986529 6 C py 254 -1.995067 9 O s
Vector 120 Occ=0.000000D+00 E= 5.877992D-01
MO Center= -1.5D-01, 9.0D-01, 1.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.317222 5 C s 39 -13.745027 2 C s
196 -10.705269 7 Cl s 10 10.300648 1 C s
68 8.488000 3 C s 72 -6.129258 3 C s
14 -5.726291 1 C s 132 -5.657020 5 C py
221 -5.237858 8 C s 161 4.901096 6 C py
Vector 121 Occ=0.000000D+00 E= 5.961804D-01
MO Center= -4.3D-01, 1.3D+00, -2.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 9.793672 1 C py 221 8.278355 8 C s
44 8.170970 2 C px 14 7.681364 1 C s
10 7.243629 1 C s 196 6.903699 7 Cl s
132 6.517272 5 C py 72 -6.372400 3 C s
301 -5.999424 11 H s 302 -5.005001 11 H s
Vector 122 Occ=0.000000D+00 E= 6.027824D-01
MO Center= -2.0D-01, 1.1D+00, -2.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 27.005743 3 C s 14 -22.593698 1 C s
225 -10.434113 8 C s 161 10.034265 6 C py
159 9.471785 6 C s 10 9.136788 1 C s
131 -7.654584 5 C px 43 -7.012976 2 C s
155 -6.590024 6 C s 39 -5.087642 2 C s
Vector 123 Occ=0.000000D+00 E= 6.111178D-01
MO Center= -8.5D-01, 8.2D-01, 3.6D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.454770 5 C s 14 -10.098572 1 C s
16 8.513000 1 C py 43 -6.811169 2 C s
155 -6.735236 6 C s 45 -6.408386 2 C py
72 -6.324120 3 C s 132 6.099431 5 C py
39 5.796053 2 C s 15 5.447708 1 C px
Vector 124 Occ=0.000000D+00 E= 6.187219D-01
MO Center= -4.0D-02, 3.8D-01, 1.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.393434 3 C s 159 7.689821 6 C s
225 -7.626888 8 C s 155 -7.280760 6 C s
39 6.393224 2 C s 73 5.494975 3 C px
102 -5.446712 4 C px 16 5.048767 1 C py
126 4.886138 5 C s 97 -4.691902 4 C s
Vector 125 Occ=0.000000D+00 E= 6.290915D-01
MO Center= 6.1D-01, 1.0D+00, -3.6D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 10.435641 1 C px 225 -9.261916 8 C s
159 8.942234 6 C s 43 -7.474975 2 C s
73 7.200089 3 C px 45 -5.866782 2 C py
221 -5.855541 8 C s 126 5.551562 5 C s
72 -5.416821 3 C s 14 5.109503 1 C s
Vector 126 Occ=0.000000D+00 E= 6.342205D-01
MO Center= -6.8D-01, -3.2D-01, 5.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 17.947433 7 Cl s 130 16.747671 5 C s
132 14.205151 5 C py 14 -12.224394 1 C s
72 -12.012325 3 C s 43 -9.892443 2 C s
161 8.840065 6 C py 221 8.675344 8 C s
16 7.323333 1 C py 180 -7.179624 7 Cl s
Vector 127 Occ=0.000000D+00 E= 6.409686D-01
MO Center= -1.0D+00, -4.8D-01, 1.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 20.748308 8 C s 130 20.236220 5 C s
159 -15.621120 6 C s 14 -14.660605 1 C s
126 -13.198702 5 C s 73 -13.035656 3 C px
196 -12.682533 7 Cl s 43 10.450035 2 C s
155 10.084833 6 C s 72 -9.770204 3 C s
Vector 128 Occ=0.000000D+00 E= 6.461781D-01
MO Center= -7.8D-01, 4.4D-01, 1.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.281250 3 C s 196 -5.948157 7 Cl s
130 -5.717594 5 C s 225 -4.987612 8 C s
102 -4.463057 4 C px 14 -4.260059 1 C s
68 -4.138300 3 C s 159 4.007278 6 C s
221 3.932098 8 C s 132 -3.384228 5 C py
Vector 129 Occ=0.000000D+00 E= 6.510816D-01
MO Center= -1.1D+00, 5.0D-01, -3.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 41.080632 3 C s 14 -21.396972 1 C s
130 -14.647868 5 C s 160 14.038852 6 C px
225 -11.081051 8 C s 45 9.795407 2 C py
131 -9.771967 5 C px 155 -9.333879 6 C s
103 -7.770004 4 C py 68 -7.292010 3 C s
Vector 130 Occ=0.000000D+00 E= 6.622995D-01
MO Center= -5.4D-01, 7.4D-01, -6.4D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 20.931959 8 C s 159 -18.128123 6 C s
73 -13.485500 3 C px 72 -13.072015 3 C s
43 10.576086 2 C s 15 -9.559546 1 C px
130 7.408329 5 C s 44 -6.941540 2 C px
155 6.592030 6 C s 161 -5.903996 6 C py
Vector 131 Occ=0.000000D+00 E= 6.669344D-01
MO Center= -1.6D-01, -4.9D-01, -7.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 34.975553 1 C s 72 -22.701626 3 C s
103 15.490525 4 C py 130 -14.093391 5 C s
132 -12.165123 5 C py 16 -10.904482 1 C py
74 -10.845730 3 C py 131 10.010039 5 C px
160 -9.396969 6 C px 161 -8.696106 6 C py
Vector 132 Occ=0.000000D+00 E= 6.841189D-01
MO Center= 3.6D-01, 2.8D-01, 4.2D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 9.139845 8 C s 97 8.914654 4 C s
10 -7.564735 1 C s 72 5.491846 3 C s
155 -4.766035 6 C s 160 4.583120 6 C px
196 -4.569508 7 Cl s 103 -4.313478 4 C py
73 3.865223 3 C px 225 -3.864955 8 C s
Vector 133 Occ=0.000000D+00 E= 6.847156D-01
MO Center= -2.9D-01, 4.6D-01, -3.6D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.851269 5 C s 196 -10.192416 7 Cl s
225 8.906164 8 C s 45 -8.206141 2 C py
221 7.651908 8 C s 159 -7.194275 6 C s
68 -6.694752 3 C s 72 -6.623604 3 C s
43 6.029626 2 C s 102 5.795480 4 C px
Vector 134 Occ=0.000000D+00 E= 7.030558D-01
MO Center= 1.4D-01, 2.4D-01, -7.0D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.672133 1 C s 225 -7.921321 8 C s
44 7.292242 2 C px 221 -6.635172 8 C s
72 -6.018327 3 C s 159 5.978453 6 C s
254 5.941808 9 O s 68 5.528864 3 C s
126 -5.027914 5 C s 39 -4.236375 2 C s
Vector 135 Occ=0.000000D+00 E= 7.239323D-01
MO Center= 1.4D-01, 3.5D-01, -3.8D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.248573 3 C s 14 -10.959522 1 C s
97 9.913285 4 C s 225 9.438278 8 C s
44 -8.144824 2 C px 15 -7.500930 1 C px
159 -6.942098 6 C s 196 -6.518446 7 Cl s
68 -6.150640 3 C s 155 6.070810 6 C s
Vector 136 Occ=0.000000D+00 E= 7.257691D-01
MO Center= 5.3D-01, 5.2D-01, -9.6D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.643563 3 C s 39 8.928371 2 C s
130 -8.545715 5 C s 69 7.069342 3 C px
222 6.951076 8 C px 221 -5.593727 8 C s
68 5.442705 3 C s 196 3.479210 7 Cl s
41 -3.151150 2 C py 45 2.907552 2 C py
Vector 137 Occ=0.000000D+00 E= 7.348655D-01
MO Center= -2.5D-01, 2.7D-01, -2.1D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.101412 1 C s 126 8.211016 5 C s
97 -7.603347 4 C s 130 -6.463103 5 C s
72 -6.030664 3 C s 16 -5.733046 1 C py
68 5.249244 3 C s 155 -5.228857 6 C s
74 -5.089055 3 C py 223 -3.924433 8 C py
Vector 138 Occ=0.000000D+00 E= 7.443207D-01
MO Center= -5.8D-01, 6.3D-01, 4.8D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.290261 5 C s 97 -10.919066 4 C s
225 9.475014 8 C s 16 -9.000804 1 C py
43 8.089720 2 C s 159 -8.027890 6 C s
155 -7.599056 6 C s 39 -7.379713 2 C s
68 7.130069 3 C s 10 6.623889 1 C s
Vector 139 Occ=0.000000D+00 E= 7.685822D-01
MO Center= -5.7D-01, 1.0D-01, -4.8D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.885032 5 C s 10 6.801515 1 C s
68 6.357820 3 C s 155 -5.768575 6 C s
97 -4.957903 4 C s 39 -4.311512 2 C s
221 -3.880759 8 C s 72 3.324682 3 C s
14 -3.021358 1 C s 160 -2.962755 6 C px
Vector 140 Occ=0.000000D+00 E= 7.798837D-01
MO Center= 1.3D-01, 5.6D-01, 1.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.311389 1 C s 130 -11.383654 5 C s
70 -9.838961 3 C py 39 8.901874 2 C s
157 6.844461 6 C py 127 -5.837761 5 C px
99 -5.770874 4 C py 97 -5.734713 4 C s
161 -5.741938 6 C py 72 -5.671751 3 C s
Vector 141 Occ=0.000000D+00 E= 8.005809D-01
MO Center= -1.2D-01, 3.5D-01, -8.6D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.354044 3 C s 225 7.883742 8 C s
159 -7.811027 6 C s 43 6.839649 2 C s
221 -6.433082 8 C s 39 -6.150197 2 C s
44 -5.994405 2 C px 15 -5.933630 1 C px
130 -5.830898 5 C s 73 -5.707237 3 C px
Vector 142 Occ=0.000000D+00 E= 8.282127D-01
MO Center= 6.2D-01, 1.0D+00, 2.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.025804 3 C s 39 6.974925 2 C s
10 -6.273200 1 C s 97 -5.712056 4 C s
223 4.786162 8 C py 40 -4.386457 2 C px
283 -3.769993 10 O s 11 -3.593153 1 C px
250 3.381066 9 O s 221 -3.200374 8 C s
Vector 143 Occ=0.000000D+00 E= 8.401167D-01
MO Center= 4.5D-01, 6.6D-01, 8.0D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 7.760645 3 C py 68 7.459566 3 C s
39 -6.790816 2 C s 98 5.766536 4 C px
127 4.766354 5 C px 40 -4.514146 2 C px
128 -3.395117 5 C py 157 -3.386689 6 C py
41 2.835372 2 C py 126 2.666338 5 C s
Vector 144 Occ=0.000000D+00 E= 8.562441D-01
MO Center= 6.8D-02, 4.5D-01, 1.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.550304 3 C s 72 10.208613 3 C s
221 -6.392693 8 C s 283 5.254515 10 O s
97 -4.935611 4 C s 130 -4.925436 5 C s
196 -4.766405 7 Cl s 156 3.959991 6 C px
70 -3.915923 3 C py 132 -3.918450 5 C py
Vector 145 Occ=0.000000D+00 E= 8.762702D-01
MO Center= 5.1D-01, 5.3D-01, 1.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 8.759425 3 C py 223 -6.488500 8 C py
40 -5.924333 2 C px 39 -5.781602 2 C s
69 -5.136016 3 C px 68 5.036296 3 C s
127 4.853780 5 C px 130 4.646551 5 C s
155 4.451244 6 C s 283 4.460835 10 O s
Vector 146 Occ=0.000000D+00 E= 8.860956D-01
MO Center= -5.7D-02, 3.6D-01, -1.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.047272 3 C s 97 -8.780887 4 C s
225 -8.582354 8 C s 159 7.975457 6 C s
70 -6.566506 3 C py 99 -5.056282 4 C py
72 4.506915 3 C s 44 4.318604 2 C px
223 4.063595 8 C py 73 3.709313 3 C px
Vector 147 Occ=0.000000D+00 E= 9.045985D-01
MO Center= -5.5D-01, -3.0D-01, 8.0D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 -8.638233 5 C px 97 8.372517 4 C s
155 -7.155770 6 C s 159 4.827006 6 C s
225 -4.584900 8 C s 180 -4.545294 7 Cl s
15 3.278702 1 C px 43 -3.229630 2 C s
73 3.040778 3 C px 40 -3.020701 2 C px
Vector 148 Occ=0.000000D+00 E= 9.165916D-01
MO Center= -9.6D-01, -4.8D-01, 8.0D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 8.161628 7 Cl s 225 -6.874043 8 C s
39 -6.333805 2 C s 159 5.816768 6 C s
155 -5.327323 6 C s 72 4.270221 3 C s
41 3.940149 2 C py 126 3.855187 5 C s
70 3.693164 3 C py 14 3.505789 1 C s
Vector 149 Occ=0.000000D+00 E= 9.500479D-01
MO Center= 2.8D-01, 2.5D-01, 9.7D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.526048 4 C s 70 6.983863 3 C py
221 5.128754 8 C s 39 -4.738223 2 C s
128 4.116311 5 C py 180 4.048607 7 Cl s
127 -3.827069 5 C px 69 -3.026361 3 C px
254 -2.564075 9 O s 223 -2.542436 8 C py
Vector 150 Occ=0.000000D+00 E= 9.581293D-01
MO Center= 3.6D-01, 2.7D-01, -7.9D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.591963 4 C s 70 9.020382 3 C py
72 7.558611 3 C s 221 -6.172682 8 C s
283 5.948384 10 O s 130 -5.356363 5 C s
126 -5.135283 5 C s 10 -4.615737 1 C s
223 -4.503516 8 C py 68 -4.470844 3 C s
Vector 151 Occ=0.000000D+00 E= 9.828625D-01
MO Center= -7.5D-01, 5.5D-01, -1.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.966390 4 C s 39 -8.595691 2 C s
10 6.257521 1 C s 70 5.484134 3 C py
130 -5.449801 5 C s 155 -5.466675 6 C s
127 -4.843972 5 C px 99 4.634137 4 C py
12 -4.427019 1 C py 41 3.568033 2 C py
Vector 152 Occ=0.000000D+00 E= 9.878513D-01
MO Center= 5.5D-01, 6.2D-01, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.438362 2 C s 180 5.829401 7 Cl s
128 5.727661 5 C py 130 5.222911 5 C s
97 -4.388325 4 C s 222 -4.211777 8 C px
250 3.959116 9 O s 99 -3.721108 4 C py
225 3.553673 8 C s 72 -3.074460 3 C s
Vector 153 Occ=0.000000D+00 E= 1.005479D+00
MO Center= -1.1D-02, 5.8D-01, 2.0D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.833692 1 C s 39 -8.624748 2 C s
155 -8.237612 6 C s 97 5.287996 4 C s
68 4.975851 3 C s 14 4.869246 1 C s
12 -4.574373 1 C py 127 -4.563646 5 C px
130 -4.466460 5 C s 41 3.962598 2 C py
Vector 154 Occ=0.000000D+00 E= 1.015754D+00
MO Center= 1.1D+00, 9.0D-01, 1.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -3.865132 6 C s 69 3.771453 3 C px
128 3.466204 5 C py 283 -3.465218 10 O s
10 3.346270 1 C s 156 -3.007671 6 C px
159 2.974180 6 C s 180 2.474002 7 Cl s
126 2.459798 5 C s 73 2.295211 3 C px
Vector 155 Occ=0.000000D+00 E= 1.029397D+00
MO Center= -2.3D-01, 6.5D-01, -6.8D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.061677 1 C s 14 4.801380 1 C s
127 -3.899256 5 C px 97 3.763688 4 C s
132 -3.612680 5 C py 196 -3.508258 7 Cl s
155 -3.133874 6 C s 68 2.902705 3 C s
98 -2.906905 4 C px 12 -2.856752 1 C py
Vector 156 Occ=0.000000D+00 E= 1.046911D+00
MO Center= -3.7D-02, 5.8D-01, 1.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.501037 6 C s 221 6.802435 8 C s
69 -6.743418 3 C px 130 5.129225 5 C s
97 -4.781950 4 C s 156 4.283565 6 C px
10 -3.631312 1 C s 102 3.510844 4 C px
128 -3.461998 5 C py 98 2.793284 4 C px
Vector 157 Occ=0.000000D+00 E= 1.052640D+00
MO Center= -5.2D-02, 3.4D-01, -9.3D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 9.240735 8 C s 69 -8.048833 3 C px
155 5.353675 6 C s 97 -4.410755 4 C s
98 3.456581 4 C px 225 3.230605 8 C s
128 -3.201328 5 C py 222 -2.898830 8 C px
156 2.834136 6 C px 159 -2.839936 6 C s
Vector 158 Occ=0.000000D+00 E= 1.073033D+00
MO Center= 1.1D+00, 7.9D-01, 1.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 7.998227 10 O s 250 4.561839 9 O s
73 4.318980 3 C px 283 -4.337208 10 O s
221 -4.033093 8 C s 155 3.646110 6 C s
130 -3.156083 5 C s 14 3.053679 1 C s
126 -3.066918 5 C s 68 2.981115 3 C s
Vector 159 Occ=0.000000D+00 E= 1.076214D+00
MO Center= 1.5D+00, 7.8D-01, 3.6D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.688807 2 C s 72 12.472784 3 C s
10 -10.494570 1 C s 14 -8.352398 1 C s
155 8.337701 6 C s 68 -7.229331 3 C s
44 -5.855168 2 C px 41 -5.108107 2 C py
130 -4.369546 5 C s 126 -4.237583 5 C s
Vector 160 Occ=0.000000D+00 E= 1.083361D+00
MO Center= -1.4D-02, 1.3D+00, -3.1D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.069098 3 C s 225 -9.559720 8 C s
39 -8.271777 2 C s 159 7.396276 6 C s
70 6.331900 3 C py 130 -6.025691 5 C s
10 5.620849 1 C s 97 5.610699 4 C s
73 5.329980 3 C px 41 4.196151 2 C py
Vector 161 Occ=0.000000D+00 E= 1.097493D+00
MO Center= 1.2D+00, 8.3D-01, 1.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.511105 3 C s 130 -8.496220 5 C s
68 7.799634 3 C s 97 6.883512 4 C s
39 -6.073548 2 C s 70 5.069756 3 C py
102 -4.862853 4 C px 126 -4.485063 5 C s
127 -4.357570 5 C px 40 -4.299952 2 C px
Vector 162 Occ=0.000000D+00 E= 1.114202D+00
MO Center= 1.1D+00, 2.5D-01, -2.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 18.516958 6 C s 39 16.825962 2 C s
10 -14.424325 1 C s 72 14.472445 3 C s
130 -12.153883 5 C s 68 -12.088289 3 C s
225 -10.559080 8 C s 69 8.520829 3 C px
159 8.444185 6 C s 126 -7.826555 5 C s
Vector 163 Occ=0.000000D+00 E= 1.132024D+00
MO Center= 1.2D+00, 7.8D-01, -3.9D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -8.746130 8 C s 72 8.076296 3 C s
279 -7.326071 10 O s 130 -7.214885 5 C s
159 6.011640 6 C s 126 -5.660737 5 C s
10 -5.246775 1 C s 39 4.541795 2 C s
221 4.058343 8 C s 155 3.333693 6 C s
Vector 164 Occ=0.000000D+00 E= 1.140190D+00
MO Center= 1.1D+00, 5.2D-01, -2.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 17.378274 4 C s 126 -12.271259 5 C s
10 -11.106239 1 C s 68 -10.620665 3 C s
72 -8.853550 3 C s 155 7.833556 6 C s
99 5.310404 4 C py 98 -5.219160 4 C px
14 4.771670 1 C s 127 -4.695102 5 C px
Vector 165 Occ=0.000000D+00 E= 1.155125D+00
MO Center= 7.4D-01, 6.4D-01, 9.7D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -28.422739 4 C s 10 26.419440 1 C s
126 18.326128 5 C s 39 -17.878819 2 C s
68 17.827193 3 C s 155 -17.676244 6 C s
14 -12.151402 1 C s 69 -9.691168 3 C px
99 -9.468426 4 C py 12 -9.199749 1 C py
Vector 166 Occ=0.000000D+00 E= 1.162755D+00
MO Center= 4.6D-01, 4.8D-01, 1.9D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 33.394756 2 C s 97 30.906319 4 C s
155 30.388825 6 C s 68 -28.963277 3 C s
126 -27.733269 5 C s 10 -26.144404 1 C s
69 20.845833 3 C px 41 -14.330271 2 C py
99 13.909399 4 C py 156 13.293823 6 C px
Vector 167 Occ=0.000000D+00 E= 1.166623D+00
MO Center= 9.5D-01, 1.8D-02, -1.8D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.638468 3 C s 68 -9.162174 3 C s
126 -6.827044 5 C s 130 -6.753794 5 C s
155 6.207947 6 C s 221 4.979329 8 C s
157 -4.111364 6 C py 102 -3.724418 4 C px
14 -3.436024 1 C s 128 -3.367528 5 C py
Vector 168 Occ=0.000000D+00 E= 1.172600D+00
MO Center= 2.8D-01, 6.5D-01, 2.4D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 21.687229 5 C s 39 -17.647936 2 C s
68 14.421416 3 C s 97 -12.621408 4 C s
155 -10.397829 6 C s 10 9.820754 1 C s
98 9.412640 4 C px 127 6.791127 5 C px
156 -6.575876 6 C px 72 6.471052 3 C s
Vector 169 Occ=0.000000D+00 E= 1.192601D+00
MO Center= 3.8D-01, 1.2D-01, -1.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.863991 3 C s 130 -14.537088 5 C s
39 -9.843768 2 C s 221 -9.218380 8 C s
126 8.430007 5 C s 68 8.169883 3 C s
132 -5.351503 5 C py 225 -5.329671 8 C s
250 5.128800 9 O s 41 4.615279 2 C py
Vector 170 Occ=0.000000D+00 E= 1.204171D+00
MO Center= 7.0D-01, 8.0D-01, -1.5D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.167650 3 C s 10 15.137602 1 C s
155 -14.761972 6 C s 221 -11.274237 8 C s
222 7.833359 8 C px 159 6.504183 6 C s
43 -6.399886 2 C s 73 6.372903 3 C px
156 -6.362910 6 C px 69 6.043745 3 C px
Vector 171 Occ=0.000000D+00 E= 1.229047D+00
MO Center= 5.1D-01, 8.7D-01, -9.2D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.141740 3 C s 14 -11.748826 1 C s
225 -10.818582 8 C s 131 -7.403776 5 C px
130 -6.813156 5 C s 10 6.558812 1 C s
159 5.925823 6 C s 221 -4.988747 8 C s
68 -4.283397 3 C s 250 -4.117812 9 O s
Vector 172 Occ=0.000000D+00 E= 1.238581D+00
MO Center= 1.5D+00, 2.2D-01, -1.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.036405 3 C s 126 10.871820 5 C s
155 -9.139182 6 C s 10 7.809329 1 C s
14 -7.807654 1 C s 69 -6.997336 3 C px
130 -6.267786 5 C s 44 -5.675026 2 C px
97 -5.692211 4 C s 98 5.385656 4 C px
Vector 173 Occ=0.000000D+00 E= 1.248928D+00
MO Center= 3.1D-01, 5.8D-01, -1.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.116112 3 C s 130 -10.157370 5 C s
126 9.680111 5 C s 221 -8.203609 8 C s
11 5.897798 1 C px 157 4.867856 6 C py
40 4.544711 2 C px 15 -4.244403 1 C px
43 4.121893 2 C s 98 4.072468 4 C px
Vector 174 Occ=0.000000D+00 E= 1.272932D+00
MO Center= -4.1D-01, 9.5D-01, 1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.606794 3 C s 159 10.675995 6 C s
11 -10.104060 1 C px 40 -9.415044 2 C px
225 -9.083594 8 C s 39 8.453802 2 C s
43 -8.481264 2 C s 15 7.692780 1 C px
130 7.084956 5 C s 155 -6.406566 6 C s
Vector 175 Occ=0.000000D+00 E= 1.286620D+00
MO Center= -4.5D-01, 7.6D-01, 1.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -9.295622 8 C s 39 8.492717 2 C s
10 -7.506076 1 C s 225 -6.789278 8 C s
69 6.432618 3 C px 159 6.459655 6 C s
126 6.309194 5 C s 14 4.798324 1 C s
73 4.264019 3 C px 222 4.184309 8 C px
Vector 176 Occ=0.000000D+00 E= 1.292482D+00
MO Center= -6.8D-01, 5.3D-01, -2.8D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.508022 3 C s 130 -11.555070 5 C s
126 11.172928 5 C s 225 -8.331765 8 C s
68 -4.768273 3 C s 159 4.699815 6 C s
97 -4.428486 4 C s 155 -3.816134 6 C s
102 -3.299475 4 C px 122 -3.182479 5 C s
Vector 177 Occ=0.000000D+00 E= 1.304719D+00
MO Center= 3.9D-01, 6.1D-01, -1.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.093052 3 C s 155 -9.784436 6 C s
221 -9.153323 8 C s 68 -8.328714 3 C s
159 7.350000 6 C s 225 -6.994958 8 C s
39 6.636129 2 C s 130 -6.507562 5 C s
14 -6.370925 1 C s 250 5.995397 9 O s
Vector 178 Occ=0.000000D+00 E= 1.317091D+00
MO Center= -7.7D-01, 1.1D+00, 3.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 14.493272 1 C s 14 -10.275343 1 C s
72 7.458745 3 C s 157 -6.881183 6 C py
97 -4.886929 4 C s 221 -4.682522 8 C s
126 -4.635548 5 C s 12 -4.418122 1 C py
130 3.968090 5 C s 127 3.849103 5 C px
Vector 179 Occ=0.000000D+00 E= 1.333744D+00
MO Center= -3.5D-01, 7.3D-01, 1.7D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 14.623934 3 C s 72 -9.143152 3 C s
10 -8.545605 1 C s 14 6.768437 1 C s
225 5.185731 8 C s 157 5.126744 6 C py
126 5.001664 5 C s 99 -4.492084 4 C py
159 -4.390492 6 C s 97 -4.172210 4 C s
Vector 180 Occ=0.000000D+00 E= 1.341509D+00
MO Center= -7.1D-01, 1.2D-01, -1.4D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.426338 4 C s 126 -10.694802 5 C s
132 -5.214405 5 C py 196 -5.096949 7 Cl s
68 4.600378 3 C s 98 -4.389930 4 C px
127 -4.314239 5 C px 72 3.994788 3 C s
128 -3.732382 5 C py 39 -3.697882 2 C s
Vector 181 Occ=0.000000D+00 E= 1.348041D+00
MO Center= -3.5D-01, 3.6D-01, 1.1D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.413351 4 C s 132 -6.274757 5 C py
196 -5.847174 7 Cl s 68 -3.765515 3 C s
72 3.382664 3 C s 73 3.235288 3 C px
99 3.127404 4 C py 225 -2.902788 8 C s
16 -2.840497 1 C py 131 -2.623174 5 C px
Vector 182 Occ=0.000000D+00 E= 1.351530D+00
MO Center= -4.1D-01, 3.7D-01, 8.9D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 19.093329 5 C s 225 -8.250678 8 C s
72 7.891268 3 C s 97 -7.513982 4 C s
68 -6.741491 3 C s 39 5.326766 2 C s
98 5.111449 4 C px 127 4.772910 5 C px
132 -4.429163 5 C py 130 -4.349615 5 C s
Vector 183 Occ=0.000000D+00 E= 1.367199D+00
MO Center= -2.1D-01, 5.6D-01, 8.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.641879 4 C s 68 -8.208390 3 C s
225 -6.918455 8 C s 159 5.527017 6 C s
127 -4.815505 5 C px 155 -4.713592 6 C s
10 4.379850 1 C s 43 -3.933652 2 C s
73 3.734395 3 C px 126 -3.687048 5 C s
Vector 184 Occ=0.000000D+00 E= 1.388003D+00
MO Center= -1.7D-01, 5.4D-01, -1.5D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -11.323527 3 C s 39 11.191777 2 C s
155 10.222854 6 C s 14 8.860202 1 C s
126 -6.899094 5 C s 221 6.016864 8 C s
69 4.963174 3 C px 103 4.612179 4 C py
97 4.316762 4 C s 72 -4.039687 3 C s
Vector 185 Occ=0.000000D+00 E= 1.395056D+00
MO Center= -4.1D-01, 9.8D-01, -8.4D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 16.464251 4 C s 39 -11.325836 2 C s
155 -9.089918 6 C s 68 -8.519229 3 C s
10 7.371247 1 C s 127 -6.006299 5 C px
221 6.014563 8 C s 69 5.243323 3 C px
11 4.841458 1 C px 15 4.790715 1 C px
Vector 186 Occ=0.000000D+00 E= 1.415754D+00
MO Center= 5.8D-01, 7.2D-01, 1.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 9.701225 2 C px 11 9.249876 1 C px
39 -8.850109 2 C s 70 -8.249792 3 C py
157 8.268072 6 C py 127 -7.967928 5 C px
10 6.815869 1 C s 98 -6.348983 4 C px
221 -5.968374 8 C s 68 5.643442 3 C s
Vector 187 Occ=0.000000D+00 E= 1.424762D+00
MO Center= -3.9D-01, 1.2D+00, 1.5D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 24.047918 6 C s 126 -18.733574 5 C s
10 -16.699750 1 C s 130 12.548358 5 C s
68 -11.950283 3 C s 72 -10.918132 3 C s
97 10.845038 4 C s 156 6.152520 6 C px
12 6.031561 1 C py 225 6.051389 8 C s
Vector 188 Occ=0.000000D+00 E= 1.446206D+00
MO Center= -2.5D-01, 6.6D-01, 1.6D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -20.308026 3 C s 39 19.078465 2 C s
97 17.435518 4 C s 10 -12.990931 1 C s
72 12.879069 3 C s 126 -12.393626 5 C s
130 -8.172797 5 C s 221 7.344371 8 C s
159 6.218505 6 C s 225 -5.894042 8 C s
Vector 189 Occ=0.000000D+00 E= 1.458406D+00
MO Center= 6.4D-01, 4.2D-01, 3.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 20.328767 3 C py 39 -16.194042 2 C s
97 12.880331 4 C s 99 10.313148 4 C py
126 -8.494432 5 C s 41 8.142160 2 C py
40 -8.067616 2 C px 98 8.028851 4 C px
157 -7.706728 6 C py 155 6.882200 6 C s
Vector 190 Occ=0.000000D+00 E= 1.474939D+00
MO Center= 8.9D-01, 4.8D-01, -1.9D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.109583 3 C s 225 -10.001376 8 C s
155 -8.242254 6 C s 159 6.858826 6 C s
130 -6.108210 5 C s 68 -5.759213 3 C s
221 -5.483967 8 C s 43 -4.807426 2 C s
250 -4.376747 9 O s 235 4.237758 8 C dxx
Vector 191 Occ=0.000000D+00 E= 1.504749D+00
MO Center= 3.5D-02, 4.2D-01, 2.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -21.218131 4 C s 68 20.469171 3 C s
126 18.576910 5 C s 39 -17.317584 2 C s
155 -16.543047 6 C s 10 16.413846 1 C s
14 4.838852 1 C s 156 -4.139835 6 C px
128 4.071349 5 C py 196 -3.713452 7 Cl s
Vector 192 Occ=0.000000D+00 E= 1.519082D+00
MO Center= -4.3D-01, 5.8D-01, -1.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -11.121285 6 C s 10 10.993470 1 C s
39 -10.622113 2 C s 126 8.384887 5 C s
97 -8.322037 4 C s 68 7.616777 3 C s
72 7.211549 3 C s 14 -4.403736 1 C s
98 4.380779 4 C px 127 3.628703 5 C px
Vector 193 Occ=0.000000D+00 E= 1.528266D+00
MO Center= -9.2D-01, 9.8D-01, 1.3D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.227047 1 C s 97 -13.751246 4 C s
130 -11.751348 5 C s 72 -11.241513 3 C s
10 -9.706037 1 C s 16 -9.286219 1 C py
103 7.651470 4 C py 74 -7.417709 3 C py
132 -7.038840 5 C py 68 6.586503 3 C s
Vector 194 Occ=0.000000D+00 E= 1.580389D+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
----- ------------ --------------- ----- ------------ ---------------
68 12.222519 3 C s 39 -10.305939 2 C s
14 -8.125947 1 C s 10 7.322413 1 C s
126 5.985256 5 C s 130 5.944362 5 C s
221 -5.555167 8 C s 97 -5.227494 4 C s
99 -4.661900 4 C py 155 -3.825753 6 C s
Vector 195 Occ=0.000000D+00 E= 1.593536D+00
MO Center= 1.1D+00, 1.1D+00, 1.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 8.130606 8 C s 72 -5.825097 3 C s
68 -5.326173 3 C s 130 5.130195 5 C s
283 -4.889192 10 O s 225 4.021856 8 C s
69 3.864437 3 C px 235 -3.730820 8 C dxx
217 -3.617695 8 C s 39 3.537402 2 C s
Vector 196 Occ=0.000000D+00 E= 1.651260D+00
MO Center= 3.3D-01, 5.9D-01, -2.9D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.245280 3 C s 130 -10.329261 5 C s
225 -5.667548 8 C s 70 5.247000 3 C py
160 5.027938 6 C px 45 4.520231 2 C py
102 -3.518206 4 C px 159 3.326802 6 C s
97 3.151371 4 C s 99 2.918861 4 C py
Vector 197 Occ=0.000000D+00 E= 1.659854D+00
MO Center= 5.9D-01, 9.8D-01, -6.1D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.971099 2 C s 10 -6.541610 1 C s
68 -6.001952 3 C s 69 3.832208 3 C px
72 -3.695188 3 C s 155 3.354800 6 C s
41 -3.268543 2 C py 97 3.215567 4 C s
126 -3.081290 5 C s 86 2.430444 3 C dyz
Vector 198 Occ=0.000000D+00 E= 1.671789D+00
MO Center= 5.2D-01, 4.5D-01, -6.6D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.184271 3 C s 130 -10.258065 5 C s
221 -4.415679 8 C s 70 -4.383101 3 C py
40 4.300566 2 C px 45 4.006077 2 C py
98 -3.875499 4 C px 157 3.430002 6 C py
180 3.366599 7 Cl s 15 -3.137375 1 C px
Vector 199 Occ=0.000000D+00 E= 1.696655D+00
MO Center= -3.1D-01, 1.9D-01, -9.8D-05, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.714608 3 C s 14 -9.175092 1 C s
155 -6.866205 6 C s 68 6.449575 3 C s
103 -4.983934 4 C py 225 -4.497847 8 C s
99 -4.443723 4 C py 126 4.235325 5 C s
131 -3.928770 5 C px 161 3.930925 6 C py
Vector 200 Occ=0.000000D+00 E= 1.755322D+00
MO Center= 1.2D+00, 9.5D-01, 1.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.916455 2 C s 68 -6.491005 3 C s
10 -4.519945 1 C s 155 4.469840 6 C s
72 3.564695 3 C s 97 3.530163 4 C s
196 -3.509524 7 Cl s 126 -3.266365 5 C s
41 -2.914172 2 C py 83 2.912240 3 C dxy
Vector 201 Occ=0.000000D+00 E= 1.792978D+00
MO Center= -1.5D+00, -1.7D+00, 3.0D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -14.726461 7 Cl s 180 14.560636 7 Cl s
97 8.883136 4 C s 155 7.718669 6 C s
132 -7.355449 5 C py 126 -7.156288 5 C s
43 5.911780 2 C s 209 -4.922013 7 Cl dyy
206 -4.595264 7 Cl dxx 211 -4.556128 7 Cl dzz
Vector 202 Occ=0.000000D+00 E= 1.827384D+00
MO Center= -3.7D-01, -9.6D-02, 7.5D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.837152 3 C s 14 -3.768529 1 C s
68 -3.635021 3 C s 170 -3.377604 6 C dxy
97 2.927227 4 C s 141 2.716565 5 C dxy
112 2.682714 4 C dxy 127 -2.469396 5 C px
69 2.109884 3 C px 40 2.045160 2 C px
Vector 203 Occ=0.000000D+00 E= 1.868434D+00
MO Center= 2.3D+00, 1.7D-01, -1.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 2.933718 8 C dxx 180 2.598811 7 Cl s
250 -2.560980 9 O s 14 2.200336 1 C s
217 2.177840 8 C s 238 2.103402 8 C dyy
82 -2.069158 3 C dxx 155 2.078797 6 C s
127 2.026264 5 C px 97 -1.783493 4 C s
Vector 204 Occ=0.000000D+00 E= 1.912216D+00
MO Center= 7.8D-02, 5.1D-01, 4.8D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.497685 3 C py 10 5.100603 1 C s
155 -4.646391 6 C s 39 -3.839773 2 C s
97 3.739209 4 C s 12 -3.566519 1 C py
157 -3.472398 6 C py 83 3.366278 3 C dxy
99 2.674723 4 C py 170 2.574970 6 C dxy
Vector 205 Occ=0.000000D+00 E= 1.959513D+00
MO Center= -4.2D-01, 8.2D-01, 4.1D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.178433 2 C s 27 -3.821897 1 C dyy
320 -3.639293 13 H s 10 -3.274678 1 C s
114 3.281838 4 C dyy 225 3.287768 8 C s
169 3.266056 6 C dxx 159 -3.138865 6 C s
11 -3.123099 1 C px 330 -3.068765 14 H s
Vector 206 Occ=0.000000D+00 E= 1.976076D+00
MO Center= -4.9D-01, 4.1D-01, -1.0D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 5.587621 7 Cl s 25 5.006902 1 C dxy
10 4.780247 1 C s 54 4.681693 2 C dxy
14 4.406668 1 C s 180 -4.368966 7 Cl s
72 -4.160046 3 C s 39 -3.456055 2 C s
170 3.179785 6 C dxy 131 2.550093 5 C px
Vector 207 Occ=0.000000D+00 E= 1.987795D+00
MO Center= -7.5D-01, 1.1D-01, -1.3D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.251560 1 C s 196 -5.965490 7 Cl s
155 -5.360372 6 C s 97 -5.332875 4 C s
320 5.176507 13 H s 126 5.026929 5 C s
180 4.963287 7 Cl s 169 -4.748540 6 C dxx
72 4.459070 3 C s 112 4.251093 4 C dxy
Vector 208 Occ=0.000000D+00 E= 2.021443D+00
MO Center= 3.7D-01, -2.5D-02, -4.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 4.427315 5 C dxy 112 4.127695 4 C dxy
72 3.318990 3 C s 111 -3.177542 4 C dxx
320 3.178288 13 H s 85 3.072109 3 C dyy
169 -2.836807 6 C dxx 330 2.795855 14 H s
68 2.632960 3 C s 25 -2.554463 1 C dxy
Vector 209 Occ=0.000000D+00 E= 2.032905D+00
MO Center= 1.7D+00, 7.7D-01, 5.2D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.091649 3 C s 97 -4.199647 4 C s
196 -3.652459 7 Cl s 126 3.355502 5 C s
180 3.331053 7 Cl s 155 -2.769702 6 C s
128 2.605472 5 C py 225 2.451537 8 C s
159 -2.365160 6 C s 43 2.226882 2 C s
Vector 210 Occ=0.000000D+00 E= 2.102240D+00
MO Center= -3.1D-01, 2.6D-01, 7.6D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.414806 5 C s 155 -7.615419 6 C s
10 7.450856 1 C s 97 -6.252674 4 C s
39 -5.870756 2 C s 141 -5.816398 5 C dxy
72 5.443941 3 C s 35 -5.147996 2 C s
156 -5.152848 6 C px 330 -4.881131 14 H s
Vector 211 Occ=0.000000D+00 E= 2.149773D+00
MO Center= 1.4D+00, 6.4D-01, 1.1D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.336057 3 C s 54 5.023092 2 C dxy
82 -4.498501 3 C dxx 310 -4.461297 12 H s
39 -4.079952 2 C s 112 -4.089438 4 C dxy
221 -3.567776 8 C s 320 -3.357840 13 H s
25 3.272341 1 C dxy 56 3.206888 2 C dyy
Vector 212 Occ=0.000000D+00 E= 2.204831D+00
MO Center= 6.7D-01, 4.7D-01, -6.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.725390 3 C s 112 6.253891 4 C dxy
85 -5.585324 3 C dyy 6 -4.904751 1 C s
53 4.316819 2 C dxx 151 4.223214 6 C s
225 -4.061605 8 C s 39 3.981839 2 C s
320 3.936997 13 H s 172 3.907639 6 C dyy
Vector 213 Occ=0.000000D+00 E= 2.255165D+00
MO Center= -1.2D-01, 7.6D-01, 3.6D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 11.259690 1 C dxy 300 10.986037 11 H s
10 9.285609 1 C s 54 8.315186 2 C dxy
310 -8.120716 12 H s 27 -7.617247 1 C dyy
169 7.322516 6 C dxx 330 -7.177933 14 H s
39 -6.982809 2 C s 6 -6.315420 1 C s
Vector 214 Occ=0.000000D+00 E= 2.261300D+00
MO Center= -2.0D+00, -2.3D+00, 2.2D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -2.121707 7 Cl pz 189 1.935912 7 Cl pz
195 1.244144 7 Cl pz 72 0.851270 3 C s
183 -0.755081 7 Cl pz 130 -0.552163 5 C s
199 -0.550972 7 Cl pz 225 -0.518932 8 C s
221 -0.449567 8 C s 279 -0.447965 10 O s
Vector 215 Occ=0.000000D+00 E= 2.289155D+00
MO Center= 2.3D+00, 1.6D+00, 3.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 7.320484 15 H s 279 -4.646313 10 O s
68 -4.258426 3 C s 69 -3.792952 3 C px
222 -3.772587 8 C px 281 -3.628374 10 O py
280 3.260335 10 O px 14 -2.765817 1 C s
73 -2.242587 3 C px 64 2.214584 3 C s
Vector 216 Occ=0.000000D+00 E= 2.347032D+00
MO Center= -1.7D+00, -2.0D+00, 6.8D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 3.192844 10 O s 202 1.619525 7 Cl dxz
72 1.527046 3 C s 25 -1.266936 1 C dxy
310 1.242825 12 H s 280 -1.236208 10 O px
54 -1.126157 2 C dxy 300 -1.127381 11 H s
82 1.099469 3 C dxx 208 -1.068200 7 Cl dxz
Vector 217 Occ=0.000000D+00 E= 2.362567D+00
MO Center= 8.6D-01, 1.8D-01, 6.3D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 10.118097 10 O s 25 -4.258693 1 C dxy
300 -4.001446 11 H s 310 3.966928 12 H s
280 -3.763765 10 O px 54 -3.580423 2 C dxy
217 -3.451036 8 C s 56 -3.229967 2 C dyy
223 -3.206504 8 C py 82 3.167490 3 C dxx
Vector 218 Occ=0.000000D+00 E= 2.393581D+00
MO Center= -2.4D-01, -9.3D-01, 4.6D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 6.858439 10 O s 39 4.210608 2 C s
10 -3.949766 1 C s 310 3.962360 12 H s
56 -3.912292 2 C dyy 236 -3.213243 8 C dxy
14 2.858185 1 C s 35 -2.850365 2 C s
82 2.714334 3 C dxx 54 -2.635789 2 C dxy
Vector 219 Occ=0.000000D+00 E= 2.414820D+00
MO Center= -1.6D+00, -1.9D+00, 6.8D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -5.457294 5 C s 72 5.045665 3 C s
126 -4.622269 5 C s 39 3.110675 2 C s
98 -2.537020 4 C px 236 -2.111556 8 C dxy
102 -1.919432 4 C px 70 -1.898653 3 C py
169 -1.866973 6 C dxx 56 -1.823951 2 C dyy
Vector 220 Occ=0.000000D+00 E= 2.454362D+00
MO Center= 3.1D-01, -9.9D-02, 1.1D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
236 5.814011 8 C dxy 83 5.633075 3 C dxy
10 5.381481 1 C s 300 5.109726 11 H s
25 5.024505 1 C dxy 310 -4.712920 12 H s
56 4.680068 2 C dyy 39 -4.640131 2 C s
35 3.770953 2 C s 27 -3.679789 1 C dyy
Vector 221 Occ=0.000000D+00 E= 2.479810D+00
MO Center= -2.0D+00, -2.3D+00, 1.3D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 1.720402 7 Cl dyz 210 -1.516262 7 Cl dyz
202 0.830063 7 Cl dxz 208 -0.732148 7 Cl dxz
144 -0.610964 5 C dyz 225 0.558740 8 C s
72 -0.552517 3 C s 129 0.478234 5 C pz
159 -0.465834 6 C s 236 0.436988 8 C dxy
Vector 222 Occ=0.000000D+00 E= 2.569911D+00
MO Center= 2.6D+00, -1.5D-01, -3.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 11.680962 9 O s 217 -4.717649 8 C s
223 4.381660 8 C py 252 4.160721 9 O py
39 3.940212 2 C s 225 3.814718 8 C s
251 -3.396888 9 O px 283 -3.132376 10 O s
238 -3.027334 8 C dyy 222 -2.755416 8 C px
Vector 223 Occ=0.000000D+00 E= 2.576441D+00
MO Center= 2.2D+00, 8.8D-01, 1.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.274184 3 C s 14 -4.703680 1 C s
130 -4.221392 5 C s 44 -3.541012 2 C px
221 -3.212784 8 C s 102 -2.349489 4 C px
340 -2.341680 15 H s 196 -2.120163 7 Cl s
131 -1.978370 5 C px 238 1.982315 8 C dyy
Vector 224 Occ=0.000000D+00 E= 2.609661D+00
MO Center= -8.4D-01, 1.1D-01, -1.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.095305 4 C s 126 -3.035058 5 C s
68 -2.075707 3 C s 72 -1.999812 3 C s
250 1.671993 9 O s 10 -1.573802 1 C s
39 1.565523 2 C s 180 1.417552 7 Cl s
196 1.220533 7 Cl s 169 -1.044727 6 C dxx
Vector 225 Occ=0.000000D+00 E= 2.622271D+00
MO Center= -1.5D+00, -1.7D+00, 9.8D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.270311 5 C s 155 -7.285927 6 C s
10 5.684799 1 C s 180 -4.225149 7 Cl s
39 -4.145218 2 C s 97 -3.941371 4 C s
68 3.921511 3 C s 169 3.686531 6 C dxx
330 -3.401351 14 H s 320 -2.740457 13 H s
Vector 226 Occ=0.000000D+00 E= 2.641698D+00
MO Center= -1.5D+00, -1.8D+00, 5.2D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.816099 4 C s 155 -5.897189 6 C s
127 -5.512909 5 C px 39 -3.455608 2 C s
70 3.275867 3 C py 10 3.202275 1 C s
98 -2.504465 4 C px 126 -2.400626 5 C s
112 2.355044 4 C dxy 223 -2.063003 8 C py
Vector 227 Occ=0.000000D+00 E= 2.718364D+00
MO Center= 1.9D+00, 1.4D+00, 2.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.666715 4 C s 279 -2.381531 10 O s
225 2.224818 8 C s 14 -2.199272 1 C s
159 -2.096999 6 C s 44 -2.036949 2 C px
68 -1.849886 3 C s 126 -1.825259 5 C s
235 1.702800 8 C dxx 222 -1.571884 8 C px
Vector 228 Occ=0.000000D+00 E= 2.770066D+00
MO Center= -1.3D+00, 5.3D-01, 1.5D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.235792 1 C pz 125 -1.177712 5 C pz
5 -0.915136 1 C pz 121 0.854700 5 C pz
221 0.795820 8 C s 72 -0.780452 3 C s
173 -0.740327 6 C dyz 133 -0.585884 5 C pz
39 -0.511534 2 C s 129 0.500985 5 C pz
Vector 229 Occ=0.000000D+00 E= 2.788322D+00
MO Center= -1.2D+00, 4.7D-01, 1.4D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.128369 1 C s 154 -1.355808 6 C pz
72 -1.225664 3 C s 150 0.986070 6 C pz
69 0.865177 3 C px 44 0.855038 2 C px
279 0.848094 10 O s 300 0.838644 11 H s
39 0.797011 2 C s 40 -0.790965 2 C px
Vector 230 Occ=0.000000D+00 E= 2.809399D+00
MO Center= -7.0D-01, 5.5D-01, 6.8D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.658561 11 H s 14 3.272074 1 C s
69 2.935116 3 C px 27 -2.480169 1 C dyy
25 2.456552 1 C dxy 130 -2.287975 5 C s
159 2.133521 6 C s 6 -2.088460 1 C s
141 -1.969724 5 C dxy 225 -1.973893 8 C s
Vector 231 Occ=0.000000D+00 E= 2.840659D+00
MO Center= -1.0D-01, 6.5D-01, 1.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 2.403907 11 H s 320 -2.092984 13 H s
159 2.072447 6 C s 69 2.012198 3 C px
97 1.957470 4 C s 112 -1.963792 4 C dxy
221 -1.878043 8 C s 83 -1.668561 3 C dxy
114 1.627790 4 C dyy 16 1.619598 1 C py
Vector 232 Occ=0.000000D+00 E= 2.865224D+00
MO Center= 2.7D-01, 5.8D-01, -2.4D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.161482 3 C s 14 -2.653632 1 C s
97 1.567735 4 C s 221 -1.525998 8 C s
283 1.313165 10 O s 127 -1.207796 5 C px
300 1.038923 11 H s 126 -1.023006 5 C s
320 -1.011212 13 H s 96 0.988739 4 C pz
Vector 233 Occ=0.000000D+00 E= 2.889750D+00
MO Center= -1.3D-01, 1.6D-01, -2.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 2.353139 5 C dxy 310 2.281522 12 H s
180 -2.201394 7 Cl s 191 -1.886121 7 Cl py
169 -1.829632 6 C dxx 143 1.775158 5 C dyy
41 -1.617251 2 C py 330 1.621724 14 H s
128 -1.311054 5 C py 127 -1.225640 5 C px
Vector 234 Occ=0.000000D+00 E= 2.902167D+00
MO Center= 1.8D-01, 1.8D-01, -1.6D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.711192 5 C s 14 -2.950923 1 C s
141 -2.287793 5 C dxy 132 1.865232 5 C py
180 1.855585 7 Cl s 310 -1.783575 12 H s
191 1.696083 7 Cl py 169 1.627536 6 C dxx
161 1.601324 6 C py 43 -1.511146 2 C s
Vector 235 Occ=0.000000D+00 E= 2.991856D+00
MO Center= -9.7D-01, 6.8D-01, 2.0D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 5.381442 14 H s 155 5.045265 6 C s
156 4.649305 6 C px 68 3.909892 3 C s
39 -3.649994 2 C s 69 -3.582455 3 C px
41 3.552296 2 C py 169 -2.946355 6 C dxx
310 -2.872038 12 H s 97 -2.811858 4 C s
Vector 236 Occ=0.000000D+00 E= 3.004993D+00
MO Center= -3.4D-01, -1.3D-01, -2.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.655024 4 C s 320 4.349029 13 H s
99 4.234098 4 C py 10 3.711577 1 C s
39 -3.607956 2 C s 126 -3.503116 5 C s
98 -3.141354 4 C px 310 -2.939770 12 H s
93 -2.920579 4 C s 128 -2.853866 5 C py
Vector 237 Occ=0.000000D+00 E= 3.028933D+00
MO Center= -3.6D-01, 4.2D-01, -8.0D-04, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 3.865313 8 C s 130 3.645328 5 C s
72 -3.463398 3 C s 159 -3.354025 6 C s
10 -3.330114 1 C s 73 -2.769713 3 C px
97 -2.663196 4 C s 102 2.397445 4 C px
320 -2.380120 13 H s 14 -2.319802 1 C s
Vector 238 Occ=0.000000D+00 E= 3.048204D+00
MO Center= -4.1D-01, 4.9D-01, 8.8D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -1.607807 10 O s 225 1.584478 8 C s
130 1.573716 5 C s 10 1.563276 1 C s
72 -1.321247 3 C s 221 1.203994 8 C s
320 1.176871 13 H s 155 -1.098238 6 C s
97 1.022430 4 C s 236 0.975392 8 C dxy
Vector 239 Occ=0.000000D+00 E= 3.087554D+00
MO Center= -3.4D-01, 6.2D-01, 5.0D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.750774 6 C s 126 -1.365065 5 C s
68 1.177654 3 C s 156 1.140040 6 C px
10 -1.130083 1 C s 330 1.133674 14 H s
128 -0.952260 5 C py 320 0.945587 13 H s
14 -0.847858 1 C s 11 -0.832307 1 C px
Vector 240 Occ=0.000000D+00 E= 3.123765D+00
MO Center= -6.5D-01, 5.5D-01, 6.4D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 -0.930594 3 C pz 125 -0.914674 5 C pz
38 0.852678 2 C pz 154 0.837199 6 C pz
28 0.800865 1 C dyz 9 -0.764740 1 C pz
96 0.702828 4 C pz 84 0.673877 3 C dxz
57 -0.645069 2 C dyz 171 0.640475 6 C dxz
Vector 241 Occ=0.000000D+00 E= 3.146265D+00
MO Center= 8.5D-01, 6.9D-01, 7.2D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 5.942535 10 O s 126 4.401402 5 C s
39 -4.275607 2 C s 225 3.393900 8 C s
97 -3.196229 4 C s 283 -3.106460 10 O s
68 2.564780 3 C s 10 2.377069 1 C s
159 -2.346881 6 C s 320 -2.334761 13 H s
Vector 242 Occ=0.000000D+00 E= 3.169702D+00
MO Center= 1.8D+00, 5.6D-02, -3.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 8.224743 9 O s 97 -5.782607 4 C s
225 2.930011 8 C s 68 2.892154 3 C s
126 2.839170 5 C s 69 -2.772619 3 C px
279 -2.748864 10 O s 254 -2.657558 9 O s
159 -2.461118 6 C s 267 -2.348705 9 O dyy
Vector 243 Occ=0.000000D+00 E= 3.197166D+00
MO Center= -3.0D-01, 2.8D-01, -1.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.082069 5 C s 97 -3.795621 4 C s
69 -3.032671 3 C px 250 -2.947152 9 O s
99 -2.773292 4 C py 10 2.634972 1 C s
300 -2.607893 11 H s 221 2.506229 8 C s
68 2.212052 3 C s 56 -2.032398 2 C dyy
Vector 244 Occ=0.000000D+00 E= 3.210229D+00
MO Center= 5.6D-01, 6.1D-01, 4.3D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.316441 4 C s 72 -3.909655 3 C s
10 -3.576466 1 C s 279 3.214092 10 O s
225 3.021503 8 C s 39 2.735085 2 C s
283 -2.433142 10 O s 155 2.279167 6 C s
127 -2.154315 5 C px 159 -2.152768 6 C s
Vector 245 Occ=0.000000D+00 E= 3.222140D+00
MO Center= -5.0D-03, 2.6D-01, -3.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.214322 6 C s 130 -4.594769 5 C s
39 4.076116 2 C s 68 -3.264649 3 C s
10 -3.227824 1 C s 72 3.231282 3 C s
97 3.092862 4 C s 250 -2.444412 9 O s
132 -2.407602 5 C py 69 2.049371 3 C px
Vector 246 Occ=0.000000D+00 E= 3.259560D+00
MO Center= -1.3D-04, 5.6D-01, -6.2D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.990022 5 C s 72 -2.689246 3 C s
225 2.444415 8 C s 97 -2.157918 4 C s
10 1.926102 1 C s 159 -1.689572 6 C s
14 -1.578686 1 C s 126 -1.441377 5 C s
279 1.366194 10 O s 157 -1.136213 6 C py
Vector 247 Occ=0.000000D+00 E= 3.286742D+00
MO Center= -1.1D-01, 8.4D-01, 1.9D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.449835 3 C s 10 2.772219 1 C s
97 -2.607255 4 C s 279 1.989766 10 O s
130 1.892576 5 C s 126 -1.669985 5 C s
155 -1.432857 6 C s 310 -1.277772 12 H s
99 -1.223695 4 C py 41 1.199095 2 C py
Vector 248 Occ=0.000000D+00 E= 3.296618D+00
MO Center= -1.7D-01, 2.7D-01, -3.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.325880 1 C s 126 -2.100848 5 C s
279 1.806632 10 O s 130 1.659234 5 C s
97 -1.492661 4 C s 157 -1.409351 6 C py
72 -1.373331 3 C s 250 -1.348838 9 O s
310 -1.139244 12 H s 68 1.005376 3 C s
Vector 249 Occ=0.000000D+00 E= 3.316830D+00
MO Center= -2.5D-01, 4.6D-01, -2.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.104463 1 C s 97 -2.880102 4 C s
68 2.761718 3 C s 72 2.041609 3 C s
221 -1.816357 8 C s 250 -1.812221 9 O s
16 1.625863 1 C py 43 -1.532191 2 C s
225 -1.502451 8 C s 14 -1.429417 1 C s
Vector 250 Occ=0.000000D+00 E= 3.335315D+00
MO Center= -7.1D-01, 5.5D-01, 2.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.652854 4 C s 10 -3.220860 1 C s
39 -2.958656 2 C s 70 2.626257 3 C py
14 2.153390 1 C s 16 -1.832953 1 C py
279 1.554413 10 O s 40 -1.523203 2 C px
170 -1.490875 6 C dxy 127 -1.456055 5 C px
Vector 251 Occ=0.000000D+00 E= 3.341361D+00
MO Center= -7.4D-01, 7.4D-01, 3.1D-04, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -5.986454 3 C s 10 5.862124 1 C s
97 -5.694396 4 C s 130 5.674927 5 C s
155 -4.516716 6 C s 68 3.096285 3 C s
156 -2.947122 6 C px 15 2.504689 1 C px
128 2.278103 5 C py 70 -2.193682 3 C py
Vector 252 Occ=0.000000D+00 E= 3.350963D+00
MO Center= -4.0D-01, 5.3D-01, -9.6D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.381694 1 C s 39 -6.176115 2 C s
72 4.564647 3 C s 68 -4.434927 3 C s
126 4.418816 5 C s 97 -3.977228 4 C s
330 -3.143400 14 H s 11 2.903144 1 C px
40 2.371187 2 C px 6 -2.289217 1 C s
Vector 253 Occ=0.000000D+00 E= 3.367564D+00
MO Center= 2.1D-01, 5.9D-01, -1.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.445453 2 C s 68 -7.304080 3 C s
155 6.184799 6 C s 10 -5.653361 1 C s
72 -5.598776 3 C s 126 -4.234205 5 C s
41 -3.297784 2 C py 97 3.223759 4 C s
12 2.825314 1 C py 99 2.651958 4 C py
Vector 254 Occ=0.000000D+00 E= 3.396540D+00
MO Center= -5.3D-01, 7.4D-01, -1.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.041364 3 C s 39 -2.947096 2 C s
41 2.561135 2 C py 130 -2.564855 5 C s
68 2.405832 3 C s 69 -2.372347 3 C px
160 2.370393 6 C px 330 1.931987 14 H s
70 1.834103 3 C py 156 1.763067 6 C px
Vector 255 Occ=0.000000D+00 E= 3.406754D+00
MO Center= -1.7D-01, 3.0D-01, -6.3D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -8.684290 2 C s 155 -8.588745 6 C s
10 8.480422 1 C s 68 6.820082 3 C s
12 -4.524955 1 C py 156 -4.525251 6 C px
126 4.319005 5 C s 221 -4.104281 8 C s
70 3.738642 3 C py 11 3.022964 1 C px
Vector 256 Occ=0.000000D+00 E= 3.429971D+00
MO Center= 2.2D-01, 3.0D-01, 1.5D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.238329 5 C s 279 -6.012482 10 O s
155 -5.605908 6 C s 97 -5.326283 4 C s
68 4.149731 3 C s 250 4.035231 9 O s
10 3.939973 1 C s 99 -3.379521 4 C py
128 3.338385 5 C py 223 3.103080 8 C py
Vector 257 Occ=0.000000D+00 E= 3.438182D+00
MO Center= 6.3D-01, 7.0D-01, -2.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.840962 4 C s 126 -3.472165 5 C s
39 -2.764342 2 C s 279 2.220428 10 O s
70 2.198251 3 C py 72 -1.868503 3 C s
99 1.519993 4 C py 128 -1.411843 5 C py
10 1.352938 1 C s 237 -1.318249 8 C dxz
Vector 258 Occ=0.000000D+00 E= 3.451060D+00
MO Center= 2.5D-02, 6.1D-01, -6.2D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.513663 1 C s 279 2.158009 10 O s
25 -1.960956 1 C dxy 69 1.747969 3 C px
221 -1.745142 8 C s 54 -1.567686 2 C dxy
99 1.555593 4 C py 130 -1.522205 5 C s
10 -1.337128 1 C s 310 1.311340 12 H s
Vector 259 Occ=0.000000D+00 E= 3.475703D+00
MO Center= -2.4D-01, 1.0D+00, 2.4D-04, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.640619 3 C s 97 -4.651757 4 C s
14 4.517576 1 C s 126 4.414968 5 C s
155 -4.093498 6 C s 72 -3.812139 3 C s
12 -3.506526 1 C py 10 3.188929 1 C s
156 -3.176071 6 C px 70 -2.900642 3 C py
Vector 260 Occ=0.000000D+00 E= 3.502009D+00
MO Center= -4.1D-01, 4.6D-01, 6.6D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.308380 3 C s 155 -6.556807 6 C s
10 6.146165 1 C s 130 -6.151210 5 C s
68 4.641442 3 C s 126 4.511791 5 C s
41 3.533842 2 C py 225 -3.481461 8 C s
97 -3.326968 4 C s 12 -3.066687 1 C py
Vector 261 Occ=0.000000D+00 E= 3.533173D+00
MO Center= 6.8D-02, 3.9D-01, -3.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.404880 5 C s 221 -6.248066 8 C s
155 -5.762454 6 C s 68 4.311695 3 C s
128 3.267083 5 C py 97 -3.213232 4 C s
98 2.410173 4 C px 156 -2.395716 6 C px
310 -2.165902 12 H s 10 2.128125 1 C s
Vector 262 Occ=0.000000D+00 E= 3.543825D+00
MO Center= -8.0D-01, 8.5D-01, 2.2D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 1.920194 8 C s 72 1.859752 3 C s
279 -1.647660 10 O s 10 1.582634 1 C s
130 -1.474539 5 C s 225 -1.368080 8 C s
39 -1.244436 2 C s 69 -1.227143 3 C px
54 -1.163035 2 C dxy 40 1.104753 2 C px
Vector 263 Occ=0.000000D+00 E= 3.556225D+00
MO Center= -6.4D-01, 4.1D-01, 1.5D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.543623 2 C s 69 2.497100 3 C px
97 2.252665 4 C s 10 -1.941984 1 C s
250 -1.779471 9 O s 221 -1.680395 8 C s
279 1.498425 10 O s 223 -1.365166 8 C py
222 1.331416 8 C px 68 -1.264774 3 C s
Vector 264 Occ=0.000000D+00 E= 3.566102D+00
MO Center= -7.5D-02, 6.5D-01, 1.4D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.760740 3 C s 97 -3.057930 4 C s
10 2.652395 1 C s 68 2.475013 3 C s
130 -2.465144 5 C s 69 -2.125516 3 C px
279 -1.977781 10 O s 45 1.740022 2 C py
40 1.705269 2 C px 250 1.695565 9 O s
Vector 265 Occ=0.000000D+00 E= 3.578763D+00
MO Center= -4.1D-01, 3.9D-01, 7.7D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.780496 4 C s 68 -3.962307 3 C s
39 2.435413 2 C s 99 2.440074 4 C py
69 2.381350 3 C px 330 2.275861 14 H s
320 1.737626 13 H s 250 -1.673846 9 O s
159 1.658641 6 C s 73 1.633042 3 C px
Vector 266 Occ=0.000000D+00 E= 3.605367D+00
MO Center= -3.0D-01, 1.6D-01, 6.6D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.604710 2 C s 68 -3.599994 3 C s
69 3.393214 3 C px 10 -2.985457 1 C s
97 2.981887 4 C s 126 -2.379354 5 C s
221 -2.052159 8 C s 41 -1.822305 2 C py
99 1.799787 4 C py 330 1.731524 14 H s
Vector 267 Occ=0.000000D+00 E= 3.609695D+00
MO Center= 1.9D-01, 8.8D-01, -1.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.688010 2 C s 68 -8.779079 3 C s
126 -8.719656 5 C s 10 -8.260062 1 C s
97 7.376094 4 C s 69 7.219543 3 C px
155 6.919273 6 C s 41 -4.781400 2 C py
300 -4.582618 11 H s 221 -4.427521 8 C s
Vector 268 Occ=0.000000D+00 E= 3.653311D+00
MO Center= 1.0D+00, 6.3D-01, -2.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.572344 3 C s 225 -4.524648 8 C s
10 -4.381446 1 C s 69 4.319665 3 C px
155 4.156539 6 C s 39 3.931457 2 C s
159 3.726427 6 C s 130 -3.403806 5 C s
222 3.279072 8 C px 126 -3.099426 5 C s
Vector 269 Occ=0.000000D+00 E= 3.683261D+00
MO Center= -4.6D-01, 5.5D-01, 4.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.255915 6 C s 126 -3.323606 5 C s
221 -3.280734 8 C s 225 2.780803 8 C s
69 2.409292 3 C px 10 -2.347319 1 C s
53 -2.094325 2 C dxx 14 -2.077064 1 C s
127 2.027303 5 C px 159 -2.020435 6 C s
Vector 270 Occ=0.000000D+00 E= 3.695616D+00
MO Center= -1.4D-01, 4.0D-01, -3.1D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.006709 6 C s 39 -3.823804 2 C s
10 3.795279 1 C s 69 -3.071973 3 C px
126 2.879238 5 C s 84 2.074345 3 C dxz
320 -2.068866 13 H s 93 1.917192 4 C s
111 1.724046 4 C dxx 98 1.699753 4 C px
Vector 271 Occ=0.000000D+00 E= 3.729072D+00
MO Center= -1.4D-01, 7.4D-01, 3.7D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 3.152760 8 C s 159 -2.512005 6 C s
69 2.008935 3 C px 43 1.855822 2 C s
130 -1.829662 5 C s 15 -1.750805 1 C px
11 1.460196 1 C px 161 -1.328670 6 C py
16 -1.306375 1 C py 64 -1.300146 3 C s
Vector 272 Occ=0.000000D+00 E= 3.735920D+00
MO Center= -7.8D-01, 7.2D-01, 2.5D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -7.792371 3 C s 39 7.308126 2 C s
155 7.323133 6 C s 97 6.786442 4 C s
126 -6.473844 5 C s 10 -5.651440 1 C s
14 -5.132880 1 C s 41 -4.650688 2 C py
69 3.905930 3 C px 128 -3.525523 5 C py
Vector 273 Occ=0.000000D+00 E= 3.759554D+00
MO Center= 3.2D-01, 5.8D-01, -3.8D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 4.189784 3 C py 279 3.647691 10 O s
250 -3.472813 9 O s 97 3.276688 4 C s
310 3.043766 12 H s 39 -2.892325 2 C s
300 -2.872474 11 H s 56 -2.583551 2 C dyy
35 -2.352493 2 C s 223 -2.182297 8 C py
Vector 274 Occ=0.000000D+00 E= 3.782920D+00
MO Center= 7.0D-01, 4.8D-01, -2.8D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.687290 1 C s 72 -3.655076 3 C s
44 2.882848 2 C px 68 2.788612 3 C s
221 -2.676332 8 C s 225 -2.588480 8 C s
56 -2.431933 2 C dyy 159 2.213921 6 C s
35 -1.907786 2 C s 83 -1.837817 3 C dxy
Vector 275 Occ=0.000000D+00 E= 3.812803D+00
MO Center= 1.8D+00, 2.0D+00, 5.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 3.573155 3 C px 155 3.550803 6 C s
39 3.293407 2 C s 97 3.086352 4 C s
126 -3.077252 5 C s 10 -2.838803 1 C s
41 -2.638493 2 C py 68 -2.375613 3 C s
221 -1.705807 8 C s 99 1.570384 4 C py
Vector 276 Occ=0.000000D+00 E= 3.882835D+00
MO Center= 2.1D-01, 6.0D-01, 2.6D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 13.889928 4 C s 126 -13.369961 5 C s
155 10.646554 6 C s 68 -10.223331 3 C s
10 -9.186257 1 C s 25 7.705920 1 C dxy
39 7.431016 2 C s 54 5.564550 2 C dxy
156 5.107965 6 C px 300 4.736188 11 H s
Vector 277 Occ=0.000000D+00 E= 3.932173D+00
MO Center= -1.4D+00, 1.4D+00, 2.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.820425 3 C s 126 6.703561 5 C s
97 -6.044918 4 C s 39 -5.620374 2 C s
155 -5.015089 6 C s 10 4.196400 1 C s
25 -3.704619 1 C dxy 54 -3.010096 2 C dxy
69 -2.287493 3 C px 156 -2.173987 6 C px
Vector 278 Occ=0.000000D+00 E= 3.942291D+00
MO Center= 3.7D-01, 7.3D-01, -2.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.773330 2 C s 68 -9.690739 3 C s
126 -7.974076 5 C s 155 6.164759 6 C s
97 5.341504 4 C s 10 -5.293908 1 C s
25 4.602662 1 C dxy 41 -3.925657 2 C py
112 -3.646141 4 C dxy 70 -3.367482 3 C py
Vector 279 Occ=0.000000D+00 E= 3.952569D+00
MO Center= -4.3D-01, 6.6D-01, 2.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -7.616995 5 C s 97 7.500929 4 C s
68 -6.207912 3 C s 155 4.886640 6 C s
10 -4.768251 1 C s 39 4.521867 2 C s
54 4.467942 2 C dxy 83 -3.977301 3 C dxy
25 3.632213 1 C dxy 99 3.329879 4 C py
Vector 280 Occ=0.000000D+00 E= 3.980138D+00
MO Center= -1.2D+00, 3.7D-01, 2.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.712866 3 C s 39 -1.429734 2 C s
221 -1.401132 8 C s 126 1.381426 5 C s
83 1.337655 3 C dxy 97 -1.076670 4 C s
14 1.036508 1 C s 10 1.016057 1 C s
225 -0.908333 8 C s 25 -0.781600 1 C dxy
Vector 281 Occ=0.000000D+00 E= 3.986606D+00
MO Center= 3.7D-01, 8.3D-02, -4.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.022370 2 C s 130 -1.598930 5 C s
10 -1.374218 1 C s 72 1.208671 3 C s
83 -1.198821 3 C dxy 126 -1.094475 5 C s
68 -1.025476 3 C s 325 -0.863672 13 H pz
221 0.825036 8 C s 40 -0.814630 2 C px
Vector 282 Occ=0.000000D+00 E= 3.998195D+00
MO Center= -7.9D-01, 1.6D+00, -2.5D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -1.129058 8 C s 83 1.065532 3 C dxy
56 0.850999 2 C dyy 315 -0.718248 12 H pz
39 -0.705762 2 C s 318 0.689600 12 H pz
305 0.680887 11 H pz 308 -0.667599 11 H pz
57 -0.635302 2 C dyz 196 -0.632210 7 Cl s
Vector 283 Occ=0.000000D+00 E= 4.039936D+00
MO Center= -2.2D-01, 6.7D-01, 7.7D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.330780 3 C s 39 -3.879332 2 C s
155 3.536288 6 C s 97 -3.400246 4 C s
54 3.174478 2 C dxy 72 -3.126430 3 C s
225 2.674731 8 C s 151 -2.430612 6 C s
112 -2.394768 4 C dxy 310 -2.211215 12 H s
Vector 284 Occ=0.000000D+00 E= 4.073812D+00
MO Center= 1.9D-02, 8.7D-01, 9.9D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.205773 4 C s 320 3.474027 13 H s
68 -3.439738 3 C s 112 3.389171 4 C dxy
82 3.311365 3 C dxx 14 -3.277688 1 C s
114 -3.101992 4 C dyy 93 -3.078089 4 C s
83 2.828844 3 C dxy 72 2.373858 3 C s
Vector 285 Occ=0.000000D+00 E= 4.084004D+00
MO Center= -6.1D-01, 1.1D+00, 5.2D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -10.936332 4 C s 155 -10.988591 6 C s
10 10.879962 1 C s 126 10.143007 5 C s
68 8.083714 3 C s 39 -4.714925 2 C s
300 4.706305 11 H s 6 -4.492779 1 C s
156 -3.832790 6 C px 27 -3.666766 1 C dyy
Vector 286 Occ=0.000000D+00 E= 4.098357D+00
MO Center= -8.8D-02, 3.7D-01, 2.0D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -7.467904 3 C s 39 6.979426 2 C s
155 6.995804 6 C s 10 -6.071275 1 C s
169 -5.712255 6 C dxx 330 5.234673 14 H s
151 -4.102032 6 C s 300 -3.583057 11 H s
56 -3.511481 2 C dyy 27 3.394798 1 C dyy
Vector 287 Occ=0.000000D+00 E= 4.115917D+00
MO Center= -3.3D-01, 9.6D-01, 1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.982937 2 C s 10 -6.991497 1 C s
310 4.627351 12 H s 35 -3.851834 2 C s
56 -3.586456 2 C dyy 330 -3.231341 14 H s
155 3.035494 6 C s 72 -2.913028 3 C s
41 -2.831055 2 C py 169 2.614789 6 C dxx
Vector 288 Occ=0.000000D+00 E= 4.151647D+00
MO Center= -5.8D-01, 7.3D-01, 7.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.860542 5 C s 93 4.232988 4 C s
320 -4.094716 13 H s 82 -3.772140 3 C dxx
114 3.739810 4 C dyy 155 -3.704174 6 C s
111 3.604973 4 C dxx 35 3.505988 2 C s
122 -3.411437 5 C s 56 3.333816 2 C dyy
Vector 289 Occ=0.000000D+00 E= 4.175639D+00
MO Center= 5.4D-01, 6.8D-01, 1.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.372736 1 C s 39 -5.255073 2 C s
72 4.605568 3 C s 126 3.765530 5 C s
70 3.741353 3 C py 82 3.661205 3 C dxx
98 3.534813 4 C px 155 -3.003205 6 C s
112 2.433636 4 C dxy 99 2.280761 4 C py
Vector 290 Occ=0.000000D+00 E= 4.194674D+00
MO Center= 2.7D-01, 9.8D-01, 1.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.841699 3 C s 169 -3.633314 6 C dxx
330 3.560917 14 H s 155 -2.667703 6 C s
14 -2.632737 1 C s 39 2.577904 2 C s
141 2.356422 5 C dxy 143 1.985896 5 C dyy
159 1.878534 6 C s 300 -1.880675 11 H s
Vector 291 Occ=0.000000D+00 E= 4.221299D+00
MO Center= 1.3D+00, 1.5D+00, 3.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.700601 3 C s 130 -4.956902 5 C s
6 -2.715798 1 C s 68 -2.589422 3 C s
93 2.506025 4 C s 126 2.487618 5 C s
310 -2.498051 12 H s 320 -2.487900 13 H s
114 2.461188 4 C dyy 112 -2.308737 4 C dxy
Vector 292 Occ=0.000000D+00 E= 4.280860D+00
MO Center= -2.0D+00, 7.2D-01, 6.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 5.590967 6 C py 12 3.998982 1 C py
126 3.793291 5 C s 11 3.730274 1 C px
127 -3.473716 5 C px 40 3.310127 2 C px
128 3.262035 5 C py 10 -2.909769 1 C s
70 -2.826670 3 C py 99 -2.787122 4 C py
Vector 293 Occ=0.000000D+00 E= 4.318082D+00
MO Center= -2.3D-01, 1.3D+00, 2.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.020761 1 C s 39 -5.072390 2 C s
25 -4.733301 1 C dxy 130 4.190024 5 C s
40 3.613287 2 C px 54 -3.466739 2 C dxy
11 3.387529 1 C px 225 3.179172 8 C s
72 -3.023091 3 C s 172 2.905336 6 C dyy
Vector 294 Occ=0.000000D+00 E= 4.360064D+00
MO Center= -1.4D-01, 1.3D+00, 6.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.409573 2 C s 310 -5.182037 12 H s
25 5.110731 1 C dxy 300 4.799936 11 H s
54 4.725202 2 C dxy 68 -4.375921 3 C s
130 -4.217617 5 C s 14 4.037543 1 C s
56 3.826217 2 C dyy 70 -3.561293 3 C py
Vector 295 Occ=0.000000D+00 E= 4.397094D+00
MO Center= -1.3D-01, -2.4D-02, -2.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 7.223820 3 C py 40 -5.774327 2 C px
98 5.343700 4 C px 127 5.336663 5 C px
157 -4.741569 6 C py 99 4.170390 4 C py
11 -3.927848 1 C px 126 2.801280 5 C s
68 -2.783457 3 C s 72 -2.686906 3 C s
Vector 296 Occ=0.000000D+00 E= 4.478548D+00
MO Center= -2.1D-01, 1.6D-01, -1.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.495366 1 C s 85 4.467186 3 C dyy
172 -4.311818 6 C dyy 141 -3.923296 5 C dxy
112 -3.900025 4 C dxy 53 -3.853752 2 C dxx
35 -3.767617 2 C s 64 3.785712 3 C s
24 3.562370 1 C dxx 140 3.473060 5 C dxx
Vector 297 Occ=0.000000D+00 E= 4.540590D+00
MO Center= -7.9D-02, 4.5D-01, -7.4D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -7.935991 3 C s 39 7.351659 2 C s
97 6.824007 4 C s 112 -6.342194 4 C dxy
330 5.777398 14 H s 72 5.081104 3 C s
85 4.854570 3 C dyy 169 -4.757371 6 C dxx
300 -4.238790 11 H s 221 -4.112388 8 C s
Vector 298 Occ=0.000000D+00 E= 4.601752D+00
MO Center= -1.8D+00, -1.9D+00, 1.4D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 11.740916 7 Cl s 196 -8.501096 7 Cl s
155 6.630688 6 C s 179 6.332955 7 Cl s
97 5.883347 4 C s 126 -5.870505 5 C s
68 -4.813888 3 C s 206 -4.502171 7 Cl dxx
209 -4.480623 7 Cl dyy 211 -4.420084 7 Cl dzz
Vector 299 Occ=0.000000D+00 E= 4.676329D+00
MO Center= -9.4D-01, 1.2D+00, 1.3D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.868998 2 C s 320 2.661930 13 H s
155 2.065525 6 C s 10 2.008062 1 C s
300 -1.929406 11 H s 112 1.842490 4 C dxy
72 -1.828465 3 C s 97 -1.795446 4 C s
126 -1.686888 5 C s 301 -1.611759 11 H s
Vector 300 Occ=0.000000D+00 E= 4.808031D+00
MO Center= -5.0D-01, 3.6D-01, -3.4D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.977242 7 Cl s 68 2.932144 3 C s
155 -2.697286 6 C s 310 -2.674782 12 H s
72 2.446692 3 C s 330 2.372054 14 H s
112 2.231423 4 C dxy 56 2.001703 2 C dyy
169 -1.957820 6 C dxx 130 -1.814729 5 C s
Vector 301 Occ=0.000000D+00 E= 4.928271D+00
MO Center= -4.7D-01, 6.1D-01, -1.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.409248 4 C dxy 225 -2.323456 8 C s
97 -2.198154 4 C s 320 2.148937 13 H s
25 -1.999016 1 C dxy 155 -1.936663 6 C s
73 1.908106 3 C px 180 1.863274 7 Cl s
10 1.656610 1 C s 141 1.651637 5 C dxy
Vector 302 Occ=0.000000D+00 E= 5.011460D+00
MO Center= 2.7D+00, 1.7D+00, 3.1D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.934845 3 C s 14 -5.291128 1 C s
44 -3.118906 2 C px 130 -2.545624 5 C s
103 -1.768831 4 C py 131 -1.743096 5 C px
102 -1.677735 4 C px 15 -1.613665 1 C px
278 -1.358434 10 O pz 68 -1.162855 3 C s
Vector 303 Occ=0.000000D+00 E= 5.058333D+00
MO Center= 1.8D+00, -2.1D-01, -3.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.261266 5 C s 72 -2.654312 3 C s
102 2.043533 4 C px 39 1.462547 2 C s
10 -1.304933 1 C s 249 -1.213503 9 O pz
155 0.985808 6 C s 245 0.972549 9 O pz
70 -0.957481 3 C py 73 -0.954363 3 C px
Vector 304 Occ=0.000000D+00 E= 5.080255D+00
MO Center= -1.7D-01, 5.2D-02, -1.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.334709 3 C s 130 -2.573570 5 C s
14 -2.434731 1 C s 221 -2.022344 8 C s
225 -2.018285 8 C s 160 2.000704 6 C px
151 -1.672184 6 C s 152 -1.468253 6 C px
131 -1.401719 5 C px 123 -1.349758 5 C px
Vector 305 Occ=0.000000D+00 E= 5.090630D+00
MO Center= 3.0D-01, 5.2D-01, -3.5D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.992201 3 C s 130 -2.902481 5 C s
83 2.290598 3 C dxy 132 -1.798203 5 C py
45 1.728829 2 C py 35 1.603444 2 C s
66 -1.586044 3 C py 95 -1.545587 4 C py
37 -1.448067 2 C py 102 -1.450038 4 C px
Vector 306 Occ=0.000000D+00 E= 5.167944D+00
MO Center= -1.2D+00, 1.6D+00, 1.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 4.561123 1 C dxy 54 3.824212 2 C dxy
169 3.842062 6 C dxx 300 3.611809 11 H s
27 -3.360171 1 C dyy 330 -2.974277 14 H s
97 2.942258 4 C s 6 -2.925118 1 C s
56 2.892356 2 C dyy 310 -2.807701 12 H s
Vector 307 Occ=0.000000D+00 E= 5.267308D+00
MO Center= 3.6D-02, 2.9D-01, -8.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.615617 5 C s 170 -2.337705 6 C dxy
153 -2.304017 6 C py 123 2.281463 5 C px
94 2.102827 4 C px 66 2.078992 3 C py
72 -1.919958 3 C s 36 -1.907992 2 C px
7 -1.814496 1 C px 54 1.689886 2 C dxy
Vector 308 Occ=0.000000D+00 E= 5.313326D+00
MO Center= 1.8D+00, 1.1D-01, -2.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 4.202848 3 C dxy 130 2.439361 5 C s
56 2.297604 2 C dyy 72 -2.260196 3 C s
222 1.913776 8 C px 236 1.906807 8 C dxy
69 1.896104 3 C px 66 -1.843408 3 C py
36 1.667178 2 C px 68 1.608215 3 C s
Vector 309 Occ=0.000000D+00 E= 5.614282D+00
MO Center= 2.6D+00, 1.5D+00, 2.9D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.812999 3 C s 276 1.796095 10 O px
130 -1.702447 5 C s 221 -1.697625 8 C s
250 -1.580955 9 O s 238 1.445372 8 C dyy
85 -1.423635 3 C dyy 68 1.388377 3 C s
222 1.310571 8 C px 223 -1.212992 8 C py
Vector 310 Occ=0.000000D+00 E= 6.025577D+00
MO Center= 2.6D+00, 1.2D+00, 1.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.938664 3 C s 14 -1.925523 1 C s
218 1.664319 8 C px 112 1.608904 4 C dxy
221 -1.486998 8 C s 85 -1.466011 3 C dyy
277 1.438333 10 O py 82 1.350995 3 C dxx
54 -1.334898 2 C dxy 39 -1.287469 2 C s
Vector 311 Occ=0.000000D+00 E= 6.373494D+00
MO Center= 2.7D+00, 3.8D-01, -1.9D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
236 2.539119 8 C dxy 219 2.430338 8 C py
97 2.378870 4 C s 248 1.717236 9 O py
217 -1.647211 8 C s 250 1.367066 9 O s
70 1.259271 3 C py 85 1.170855 3 C dyy
93 -1.151105 4 C s 265 -1.147057 9 O dxy
Vector 312 Occ=0.000000D+00 E= 6.784730D+00
MO Center= 2.9D+00, 9.2D-02, -3.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 -1.378559 9 O dxz 70 1.348781 3 C py
39 -1.112985 2 C s 262 -0.816811 9 O dyz
266 0.709651 9 O dxz 98 0.663528 4 C px
130 0.597488 5 C s 291 -0.574353 10 O dyz
14 -0.566400 1 C s 97 0.546762 4 C s
Vector 313 Occ=0.000000D+00 E= 6.862066D+00
MO Center= 2.8D+00, 1.3D+00, 2.0D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
289 1.511100 10 O dxz 70 -1.180319 3 C py
97 -0.996164 4 C s 40 0.910580 2 C px
295 -0.872810 10 O dxz 39 0.840443 2 C s
288 -0.816591 10 O dxy 130 -0.613577 5 C s
14 0.583595 1 C s 294 0.556200 10 O dxy
Vector 314 Occ=0.000000D+00 E= 6.882479D+00
MO Center= 2.9D+00, -1.9D-01, -4.3D-01, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.271431 3 C s 14 -1.249063 1 C s
236 -1.217071 8 C dxy 259 -1.161173 9 O dxy
127 -1.013413 5 C px 223 -0.992377 8 C py
126 -0.981134 5 C s 279 0.938224 10 O s
250 -0.871207 9 O s 97 0.863851 4 C s
Vector 315 Occ=0.000000D+00 E= 6.973020D+00
MO Center= 2.8D+00, 1.3D+00, 1.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 1.112561 10 O dyz 97 -0.911928 4 C s
70 -0.814901 3 C py 297 -0.779520 10 O dyz
72 -0.757689 3 C s 290 -0.699563 10 O dyy
54 -0.666612 2 C dxy 292 0.654912 10 O dzz
225 0.649085 8 C s 260 -0.592073 9 O dxz
Vector 316 Occ=0.000000D+00 E= 7.083473D+00
MO Center= 2.9D+00, 3.0D-02, -3.4D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 -1.014249 9 O dyz 260 1.005167 9 O dxz
72 -0.810462 3 C s 268 0.808359 9 O dyz
266 -0.783234 9 O dxz 85 0.748903 3 C dyy
289 -0.670518 10 O dxz 239 0.617505 8 C dyz
69 -0.588769 3 C px 112 -0.589009 4 C dxy
Vector 317 Occ=0.000000D+00 E= 7.176456D+00
MO Center= 2.8D+00, 1.1D+00, 1.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 3.152089 10 O s 236 2.194217 8 C dxy
223 -1.846642 8 C py 83 1.713617 3 C dxy
280 -1.445917 10 O px 217 -1.092624 8 C s
340 -1.061464 15 H s 254 -1.051381 9 O s
250 -0.997550 9 O s 298 -0.934804 10 O dzz
Vector 318 Occ=0.000000D+00 E= 7.232886D+00
MO Center= 2.9D+00, 5.5D-01, -1.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.460700 9 O s 279 -2.605538 10 O s
223 1.916523 8 C py 236 1.895410 8 C dxy
83 1.508891 3 C dxy 252 1.359452 9 O py
221 1.092227 8 C s 283 -1.005650 10 O s
235 -0.995371 8 C dxx 291 0.950657 10 O dyz
Vector 319 Occ=0.000000D+00 E= 7.307708D+00
MO Center= 2.9D+00, 5.3D-01, -1.4D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 3.467776 10 O s 250 2.496177 9 O s
72 -2.432483 3 C s 238 -2.102036 8 C dyy
340 -1.893226 15 H s 14 1.800268 1 C s
280 -1.738102 10 O px 69 1.565312 3 C px
283 -1.430189 10 O s 251 -1.404443 9 O px
Vector 320 Occ=0.000000D+00 E= 7.394415D+00
MO Center= 2.9D+00, 1.0D+00, 5.3D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.681293 9 O s 279 2.899265 10 O s
235 -2.791513 8 C dxx 68 -2.708930 3 C s
225 2.645678 8 C s 39 2.526601 2 C s
217 -2.437193 8 C s 238 -2.016679 8 C dyy
281 -1.854690 10 O py 159 -1.831818 6 C s
Vector 321 Occ=0.000000D+00 E= 7.486426D+00
MO Center= 2.9D+00, 1.4D+00, 2.1D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 1.800126 15 H s 294 1.641429 10 O dxy
130 1.554212 5 C s 279 -1.543813 10 O s
225 1.518771 8 C s 288 -1.500856 10 O dxy
72 -1.445235 3 C s 222 -1.420926 8 C px
159 -1.341990 6 C s 69 -1.247447 3 C px
Vector 322 Occ=0.000000D+00 E= 8.530744D+00
MO Center= -8.3D-01, 3.2D-01, 5.1D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.373036 5 C s 151 3.174198 6 C s
93 2.996121 4 C s 35 2.828310 2 C s
6 2.756763 1 C s 155 2.576316 6 C s
97 2.381312 4 C s 64 2.332441 3 C s
126 2.297825 5 C s 196 -2.195647 7 Cl s
Vector 323 Occ=0.000000D+00 E= 8.662326D+00
MO Center= -6.6D-01, 5.7D-01, 2.4D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -4.038998 5 C s 35 3.999575 2 C s
126 -3.260883 5 C s 6 3.131651 1 C s
39 2.898898 2 C s 10 2.503034 1 C s
93 -2.312508 4 C s 97 -1.925890 4 C s
52 -1.818180 2 C dzz 50 -1.806352 2 C dyy
Vector 324 Occ=0.000000D+00 E= 8.680979D+00
MO Center= -4.7D-01, 4.4D-01, -2.4D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.266272 3 C s 151 -3.520212 6 C s
68 3.400925 3 C s 93 3.151653 4 C s
155 -3.122900 6 C s 6 -2.681145 1 C s
72 -2.430795 3 C s 81 -1.954568 3 C dzz
76 -1.929346 3 C dxx 79 -1.918198 3 C dyy
Vector 325 Occ=0.000000D+00 E= 8.839184D+00
MO Center= 2.1D+00, 5.6D-01, -9.6D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 8.085479 8 C s 72 -5.862926 3 C s
217 5.670415 8 C s 130 3.222510 5 C s
232 -3.075704 8 C dyy 229 -3.035066 8 C dxx
234 -3.049601 8 C dzz 238 -3.035389 8 C dyy
240 -2.770041 8 C dzz 235 -2.749421 8 C dxx
Vector 326 Occ=0.000000D+00 E= 8.909736D+00
MO Center= -7.1D-01, 4.2D-01, 4.5D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -7.145560 5 C s 72 6.688699 3 C s
39 5.584397 2 C s 126 5.194884 5 C s
225 -4.880823 8 C s 155 -4.342636 6 C s
68 -3.389677 3 C s 122 3.228361 5 C s
159 3.136030 6 C s 35 2.999442 2 C s
Vector 327 Occ=0.000000D+00 E= 8.919162D+00
MO Center= -7.2D-01, 5.3D-01, 2.3D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -7.177388 3 C s 14 6.864717 1 C s
10 -5.765784 1 C s 97 -5.234649 4 C s
155 4.757458 6 C s 68 4.165232 3 C s
6 -3.082636 1 C s 93 -2.917251 4 C s
151 2.514812 6 C s 64 2.355008 3 C s
Vector 328 Occ=0.000000D+00 E= 9.025694D+00
MO Center= -4.1D-01, 5.6D-01, -4.4D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.237028 3 C s 39 -6.741628 2 C s
97 -6.496595 4 C s 10 6.344511 1 C s
126 5.923524 5 C s 155 -5.642731 6 C s
35 -2.502275 2 C s 64 2.375809 3 C s
6 2.352033 1 C s 93 -2.339855 4 C s
Vector 329 Occ=0.000000D+00 E= 1.434553D+01
MO Center= -2.0D+00, -2.4D+00, 1.6D-02, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 5.537754 7 Cl s 179 4.866955 7 Cl s
196 -3.805680 7 Cl s 177 -3.142990 7 Cl s
200 -2.657832 7 Cl dxx 203 -2.659077 7 Cl dyy
205 -2.659907 7 Cl dzz 206 -2.169371 7 Cl dxx
209 -2.155363 7 Cl dyy 211 -2.160706 7 Cl dzz
Vector 330 Occ=0.000000D+00 E= 1.762562D+01
MO Center= 2.9D+00, 1.1D+00, 8.9D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.498262 10 O s 279 4.620794 10 O s
72 -4.414720 3 C s 246 4.405066 9 O s
250 3.376146 9 O s 225 3.020135 8 C s
287 -2.739008 10 O dxx 292 -2.743844 10 O dzz
290 -2.729487 10 O dyy 130 2.679193 5 C s
Vector 331 Occ=0.000000D+00 E= 1.786143D+01
MO Center= 2.9D+00, 3.3D-01, -2.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.246539 9 O s 250 6.226593 9 O s
279 -4.261220 10 O s 275 -4.225136 10 O s
258 -2.750434 9 O dxx 261 -2.747790 9 O dyy
263 -2.750411 9 O dzz 269 -2.350125 9 O dzz
264 -2.332773 9 O dxx 267 -2.297708 9 O dyy
Vector 332 Occ=0.000000D+00 E= 2.586253D+01
MO Center= -2.0D+00, -2.3D+00, 1.6D-02, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 3.444307 7 Cl pz 183 3.412843 7 Cl pz
189 -2.434663 7 Cl pz 192 1.290854 7 Cl pz
195 -0.614881 7 Cl pz 199 0.290029 7 Cl pz
225 0.198037 8 C s 72 -0.188693 3 C s
144 0.174994 5 C dyz 130 0.168054 5 C s
Vector 333 Occ=0.000000D+00 E= 2.622186D+01
MO Center= -2.0D+00, -2.3D+00, 1.6D-02, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.127480 7 Cl px 181 3.109305 7 Cl px
187 -2.275479 7 Cl px 14 2.047887 1 C s
127 -1.895231 5 C px 97 1.835172 4 C s
185 -1.519172 7 Cl py 182 -1.510364 7 Cl py
155 -1.455521 6 C s 98 -1.363867 4 C px
Vector 334 Occ=0.000000D+00 E= 2.766952D+01
MO Center= -2.0D+00, -2.3D+00, 1.6D-02, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.876882 4 C s 155 4.694741 6 C s
126 -4.076362 5 C s 68 -3.807752 3 C s
10 -3.654995 1 C s 182 -3.259497 7 Cl py
185 -3.235338 7 Cl py 128 -2.787919 5 C py
188 2.654511 7 Cl py 39 2.533596 2 C s
Vector 335 Occ=0.000000D+00 E= 3.452725D+01
MO Center= -7.4D-01, 5.1D-01, 4.2D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.003479 1 C s 6 2.763999 1 C s
126 2.768075 5 C s 97 2.745605 4 C s
151 2.721867 6 C s 196 -2.735199 7 Cl s
35 2.676531 2 C s 93 2.649940 4 C s
122 2.403876 5 C s 155 2.354681 6 C s
Vector 336 Occ=0.000000D+00 E= 3.564665D+01
MO Center= -8.8D-03, 3.4D-01, -2.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 6.996826 8 C s 155 -5.806938 6 C s
151 -3.986598 6 C s 97 3.634651 4 C s
217 3.340855 8 C s 147 3.074068 6 C s
213 -2.945862 8 C s 68 -2.674175 3 C s
169 2.391287 6 C dxx 238 -2.141359 8 C dyy
Vector 337 Occ=0.000000D+00 E= 3.583721D+01
MO Center= -4.0D-03, 7.2D-01, -1.3D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.367185 2 C s 35 4.206798 2 C s
93 -3.831434 4 C s 130 -3.656717 5 C s
31 -3.277710 2 C s 97 -3.226843 4 C s
14 2.965498 1 C s 89 2.719731 4 C s
221 2.580895 8 C s 225 -2.477042 8 C s
Vector 338 Occ=0.000000D+00 E= 3.591280D+01
MO Center= -8.3D-01, 9.4D-01, 1.0D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 -8.102334 1 C s 10 7.745377 1 C s
72 7.627627 3 C s 6 4.031300 1 C s
97 3.886084 4 C s 68 -3.687397 3 C s
2 -3.457061 1 C s 126 -3.152003 5 C s
155 -3.102948 6 C s 16 2.804006 1 C py
Vector 339 Occ=0.000000D+00 E= 3.606149D+01
MO Center= 4.0D-01, 6.4D-01, -2.7D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.731514 3 C s 130 -6.197578 5 C s
221 -5.486686 8 C s 225 -4.569371 8 C s
155 -4.408314 6 C s 217 -3.512110 8 C s
159 3.373090 6 C s 39 3.220572 2 C s
126 3.215748 5 C s 213 2.879475 8 C s
Vector 340 Occ=0.000000D+00 E= 3.613667D+01
MO Center= -1.3D-01, -1.1D-02, -1.3D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.843300 3 C s 68 -6.289525 3 C s
130 -5.533639 5 C s 126 5.413286 5 C s
64 -4.672977 3 C s 225 -4.127903 8 C s
122 4.018032 5 C s 60 3.432436 3 C s
118 -2.979947 5 C s 143 -2.644566 5 C dyy
Vector 341 Occ=0.000000D+00 E= 3.648343D+01
MO Center= -3.8D-01, 2.9D-01, -7.7D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.530635 4 C s 126 -5.125689 5 C s
68 -5.026242 3 C s 39 3.883091 2 C s
155 3.848828 6 C s 10 -3.578487 1 C s
221 3.580871 8 C s 93 3.123068 4 C s
35 3.089779 2 C s 151 2.964284 6 C s
Vector 342 Occ=0.000000D+00 E= 6.693891D+01
MO Center= 2.9D+00, 8.4D-01, -1.3D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.773157 3 C s 250 -4.071225 9 O s
275 -4.089368 10 O s 279 -3.947258 10 O s
246 -3.535817 9 O s 225 -3.439214 8 C s
271 3.243361 10 O s 130 -2.905145 5 C s
242 2.861057 9 O s 283 2.126190 10 O s
Vector 343 Occ=0.000000D+00 E= 6.763622D+01
MO Center= 2.9D+00, 5.8D-01, -1.2D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 5.887528 9 O s 279 -4.957558 10 O s
246 3.865037 9 O s 275 -3.449039 10 O s
242 -3.285202 9 O s 271 2.903825 10 O s
283 2.145458 10 O s 241 2.040478 9 O s
269 -1.986612 9 O dzz 264 -1.972934 9 O dxx
Vector 344 Occ=0.000000D+00 E= 2.211155D+02
MO Center= -2.0D+00, -2.3D+00, 1.6D-02, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 1.979249 7 Cl s 177 -1.767257 7 Cl s
175 -1.555325 7 Cl s 180 1.239882 7 Cl s
179 1.087364 7 Cl s 196 -0.872880 7 Cl s
178 0.772386 7 Cl s 200 -0.627872 7 Cl dxx
203 -0.628052 7 Cl dyy 205 -0.628293 7 Cl dzz
center of mass
--------------
x = -0.00976454 y = -0.14039464 z = -0.01910813
moments of inertia (a.u.)
------------------
1284.052454443422 -795.477248244889 36.334421552415
-795.477248244889 2117.985618235284 -46.280729569721
36.334421552415 -46.280729569721 3355.909062907836
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 -1.387192 -0.396344 -0.396344 -0.594505
1 0 1 0 1.297066 2.106845 2.106845 -2.916624
1 0 0 1 0.447789 0.626960 0.626960 -0.806132
2 2 0 0 -56.336861 -565.726637 -565.726637 1075.116414
2 1 1 0 -0.669565 -194.328007 -194.328007 387.986449
2 1 0 1 2.128386 8.964650 8.964650 -15.800914
2 0 2 0 -42.834479 -351.865647 -351.865647 660.896816
2 0 1 1 0.822748 -12.976361 -12.976361 26.775470
2 0 0 2 -48.997600 -30.803163 -30.803163 12.608725
Line search:
step= 1.00 grad=-8.2D-08 hess= 4.8D-09 energy= -880.581567 mode=accept
new step= 1.00 predicted energy= -880.581567
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 C 6.0000 -1.43596170 1.62045556 0.02988019
2 C 6.0000 -0.05035342 1.72479434 -0.00128120
3 C 6.0000 0.73745696 0.57274191 -0.02937471
4 C 6.0000 0.12782744 -0.68283667 -0.03673133
5 C 6.0000 -1.25315995 -0.76771432 0.00733217
6 C 6.0000 -2.04690727 0.37327808 0.04137287
7 Cl 17.0000 -2.01917977 -2.34585520 0.01571970
8 C 6.0000 2.23662323 0.60356699 -0.08135995
9 O 8.0000 2.89941314 -0.31282975 -0.48221395
10 O 8.0000 2.84323831 1.73764796 0.35486679
11 H 1.0000 -2.04518338 2.51308922 0.03917106
12 H 1.0000 0.39758766 2.70892701 -0.04387068
13 H 1.0000 0.74187085 -1.56907282 -0.07809559
14 H 1.0000 -3.12238697 0.28325650 0.07010915
15 H 1.0000 2.20520612 2.33566619 0.75861361
Atomic Mass
-----------
C 12.000000
Cl 34.968850
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 549.7441361154
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.5945048201 -2.9166244582 -0.8061318057
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
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 : 15
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 348
number of shells: 144
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
Cl 1.00 88 18.0 590
O 0.60 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 754
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 : 8.90210E-07
Largest S eigenvalue : 7.57395E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
8.90D-07 1.75D-06 4.67D-06 7.57D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 4451.8
Time prior to 1st pass: 4451.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250070
Stack Space remaining (MW): 62.26 62256996
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -880.5815669359 -1.43D+03 2.04D-06 9.56D-08 4476.2
d= 0,ls=0.0,diis 2 -880.5815668967 3.92D-08 1.35D-06 4.80D-07 4500.4
Total DFT energy = -880.581566896679
One electron energy = -2296.706551378093
Coulomb energy = 951.707444598061
Exchange-Corr. energy = -85.326596232054
Nuclear repulsion energy = 549.744136115407
Numeric. integr. density = 80.000005675395
Total iterative time = 48.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.015708D+02
MO Center= -2.0D+00, -2.3D+00, 1.6D-02, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.653933 7 Cl s 175 0.411634 7 Cl s
Vector 2 Occ=2.000000D+00 E=-1.919190D+01
MO Center= 2.8D+00, 1.7D+00, 3.5D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.552680 10 O s 271 0.463342 10 O s
279 0.034575 10 O s 72 -0.025391 3 C s
Vector 3 Occ=2.000000D+00 E=-1.912901D+01
MO Center= 2.9D+00, -3.1D-01, -4.8D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.552661 9 O s 242 0.463365 9 O s
250 0.039350 9 O s
Vector 4 Occ=2.000000D+00 E=-1.032617D+01
MO Center= 2.2D+00, 6.0D-01, -8.1D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.565295 8 C s 213 0.453032 8 C s
221 0.065730 8 C s 72 -0.044025 3 C s
217 0.031713 8 C s
Vector 5 Occ=2.000000D+00 E=-1.026621D+01
MO Center= -1.3D+00, -7.7D-01, 7.3D-03, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565247 5 C s 118 0.452799 5 C s
126 0.050551 5 C s 130 -0.043260 5 C s
122 0.036227 5 C s 72 0.031307 3 C s
Vector 6 Occ=2.000000D+00 E=-1.022808D+01
MO Center= 7.4D-01, 5.7D-01, -2.9D-02, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564661 3 C s 60 0.452182 3 C s
72 -0.057120 3 C s 68 0.052258 3 C s
64 0.035949 3 C s 14 0.026692 1 C s
225 0.025902 8 C s
Vector 7 Occ=2.000000D+00 E=-1.022058D+01
MO Center= -5.9D-02, 1.7D+00, -1.1D-03, r^2= 4.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.562702 2 C s 31 0.450725 2 C s
1 0.048060 1 C s 39 0.043801 2 C s
35 0.040341 2 C s 2 0.038588 1 C s
130 -0.032250 5 C s
Vector 8 Occ=2.000000D+00 E=-1.021821D+01
MO Center= -2.0D+00, 4.5D-01, 4.1D-02, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.546850 6 C s 147 0.438128 6 C s
1 0.141569 1 C s 2 0.113509 1 C s
155 0.052933 6 C s 72 -0.035978 3 C s
151 0.035268 6 C s
Vector 9 Occ=2.000000D+00 E=-1.021700D+01
MO Center= -1.5D+00, 1.5D+00, 3.0D-02, r^2= 1.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.545014 1 C s 2 0.436647 1 C s
146 -0.142569 6 C s 147 -0.114149 6 C s
10 0.051753 1 C s 30 -0.045509 2 C s
14 -0.037085 1 C s 72 0.036628 3 C s
31 -0.036390 2 C s 6 0.034820 1 C s
Vector 10 Occ=2.000000D+00 E=-1.021528D+01
MO Center= 1.3D-01, -6.8D-01, -3.7D-02, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564997 4 C s 89 0.452580 4 C s
97 0.043573 4 C s 93 0.039065 4 C s
14 -0.033250 1 C s
Vector 11 Occ=2.000000D+00 E=-9.485136D+00
MO Center= -2.0D+00, -2.3D+00, 1.6D-02, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.612123 7 Cl s 177 0.500742 7 Cl s
176 -0.327278 7 Cl s 175 -0.121773 7 Cl s
Vector 12 Occ=2.000000D+00 E=-7.249610D+00
MO Center= -2.0D+00, -2.3D+00, 1.6D-02, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 1.109069 7 Cl py 181 0.539854 7 Cl px
185 0.299926 7 Cl py 184 0.145993 7 Cl px
188 0.047502 7 Cl py
Vector 13 Occ=2.000000D+00 E=-7.239963D+00
MO Center= -2.0D+00, -2.3D+00, 1.6D-02, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.233244 7 Cl pz 186 0.333369 7 Cl pz
189 0.052124 7 Cl pz 181 0.039758 7 Cl px
Vector 14 Occ=2.000000D+00 E=-7.239541D+00
MO Center= -2.0D+00, -2.3D+00, 1.6D-02, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 1.108817 7 Cl px 182 -0.539944 7 Cl py
184 0.299739 7 Cl px 185 -0.145960 7 Cl py
187 0.046774 7 Cl px 183 -0.041441 7 Cl pz
Vector 15 Occ=2.000000D+00 E=-1.122296D+00
MO Center= 2.6D+00, 1.1D+00, 1.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 0.415842 10 O s 279 0.259049 10 O s
246 0.251456 9 O s 217 0.219389 8 C s
250 0.140108 9 O s 271 -0.139657 10 O s
213 -0.096383 8 C s 221 0.092336 8 C s
270 -0.090603 10 O s 242 -0.085403 9 O s
Vector 16 Occ=2.000000D+00 E=-1.041884D+00
MO Center= 2.7D+00, 5.3D-01, -1.2D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 0.411439 9 O s 275 -0.318013 10 O s
250 0.285628 9 O s 279 -0.199855 10 O s
242 -0.141269 9 O s 219 -0.119578 8 C py
271 0.106477 10 O s 217 0.103237 8 C s
215 -0.100473 8 C py 241 -0.091738 9 O s
Vector 17 Occ=2.000000D+00 E=-9.202770D-01
MO Center= -1.1D+00, -4.4D-01, 5.2D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.321693 7 Cl s 122 0.267736 5 C s
93 0.195805 4 C s 151 0.191097 6 C s
178 -0.182651 7 Cl s 35 0.147254 2 C s
64 0.141142 3 C s 6 0.137454 1 C s
180 0.122706 7 Cl s 126 0.103475 5 C s
Vector 18 Occ=2.000000D+00 E=-8.671289D-01
MO Center= -1.0D+00, -5.5D-01, 5.5D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.478823 7 Cl s 178 -0.270024 7 Cl s
35 -0.206224 2 C s 64 -0.203788 3 C s
180 0.197898 7 Cl s 6 -0.166915 1 C s
177 -0.149623 7 Cl s 196 0.139265 7 Cl s
122 0.083356 5 C s 43 -0.081248 2 C s
Vector 19 Occ=2.000000D+00 E=-7.993510D-01
MO Center= -5.6D-01, 5.3D-01, 1.4D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.263959 6 C s 64 -0.257183 3 C s
6 0.253521 1 C s 93 -0.211052 4 C s
155 0.102765 6 C s 147 -0.098824 6 C s
60 0.095744 3 C s 2 -0.092668 1 C s
68 -0.089621 3 C s 217 -0.089680 8 C s
Vector 20 Occ=2.000000D+00 E=-7.682442D-01
MO Center= -7.6D-01, 6.2D-03, 1.5D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.342099 7 Cl s 35 0.271870 2 C s
122 -0.230641 5 C s 93 -0.210196 4 C s
178 -0.190363 7 Cl s 180 0.155531 7 Cl s
151 -0.123648 6 C s 6 0.114977 1 C s
196 0.109998 7 Cl s 177 -0.105424 7 Cl s
Vector 21 Occ=2.000000D+00 E=-6.794637D-01
MO Center= 3.1D-01, 5.9D-01, 3.7D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.249868 8 C s 151 0.226448 6 C s
93 -0.170035 4 C s 64 0.154604 3 C s
246 -0.126981 9 O s 250 -0.120669 9 O s
35 -0.120028 2 C s 123 -0.109330 5 C px
65 0.105838 3 C px 277 -0.102169 10 O py
Vector 22 Occ=2.000000D+00 E=-6.409994D-01
MO Center= -6.0D-01, 6.2D-01, 1.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.244437 1 C s 122 -0.198049 5 C s
35 -0.184474 2 C s 93 0.170854 4 C s
153 0.140964 6 C py 179 0.130597 7 Cl s
66 -0.122213 3 C py 300 0.106090 11 H s
149 0.100045 6 C py 10 0.096887 1 C s
Vector 23 Occ=2.000000D+00 E=-6.326233D-01
MO Center= 1.8D+00, 1.2D+00, 2.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.252085 10 O py 273 0.172135 10 O py
72 -0.164818 3 C s 281 0.163218 10 O py
340 0.151502 15 H s 217 -0.142234 8 C s
278 0.129967 10 O pz 122 -0.127573 5 C s
339 0.127010 15 H s 218 -0.115661 8 C px
Vector 24 Occ=2.000000D+00 E=-5.756522D-01
MO Center= 1.3D-02, 5.3D-01, 5.6D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.160318 3 C px 179 -0.152097 7 Cl s
37 0.146613 2 C py 122 0.136699 5 C s
217 0.132510 8 C s 95 -0.123481 4 C py
310 0.122141 12 H s 64 -0.113885 3 C s
61 0.110628 3 C px 180 -0.110333 7 Cl s
Vector 25 Occ=2.000000D+00 E=-5.270168D-01
MO Center= -5.0D-01, 4.7D-01, 1.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.178094 6 C px 330 -0.150202 14 H s
217 0.136225 8 C s 148 0.126891 6 C px
6 0.125075 1 C s 122 0.125138 5 C s
329 -0.123524 14 H s 93 -0.114727 4 C s
151 -0.109495 6 C s 35 -0.101178 2 C s
Vector 26 Occ=2.000000D+00 E=-5.113665D-01
MO Center= -3.3D-01, 4.5D-01, -7.7D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.170846 6 C py 66 0.167718 3 C py
123 0.161948 5 C px 36 0.150202 2 C px
7 -0.144451 1 C px 94 -0.142601 4 C px
62 0.118277 3 C py 149 0.118479 6 C py
119 0.114427 5 C px 32 0.105912 2 C px
Vector 27 Occ=2.000000D+00 E=-4.789238D-01
MO Center= -8.5D-01, 2.5D-01, 9.7D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.203275 7 Cl py 8 0.150926 1 C py
64 0.151678 3 C s 182 -0.142225 7 Cl py
151 -0.122127 6 C s 180 -0.116834 7 Cl s
300 0.115871 11 H s 124 -0.114268 5 C py
299 0.110903 11 H s 188 0.106618 7 Cl py
Vector 28 Occ=2.000000D+00 E=-4.722736D-01
MO Center= 2.2D+00, 5.8D-01, -6.7D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.225961 1 C s 220 -0.221646 8 C pz
278 -0.158344 10 O pz 248 0.153603 9 O py
216 -0.150026 8 C pz 282 -0.131955 10 O pz
250 -0.130007 9 O s 277 0.125497 10 O py
72 -0.121668 3 C s 246 -0.117361 9 O s
Vector 29 Occ=2.000000D+00 E=-4.621518D-01
MO Center= -6.4D-01, 7.2D-02, -2.2D-03, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.180131 7 Cl py 95 -0.145094 4 C py
320 0.142052 13 H s 124 -0.133181 5 C py
37 -0.126415 2 C py 182 -0.123049 7 Cl py
300 -0.121736 11 H s 8 -0.119445 1 C py
7 0.113126 1 C px 180 -0.112329 7 Cl s
Vector 30 Occ=2.000000D+00 E=-4.614438D-01
MO Center= 2.2D+00, 8.4D-02, -2.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 0.238287 9 O s 246 0.195577 9 O s
219 0.187838 8 C py 248 -0.175698 9 O py
14 0.171701 1 C s 249 -0.171139 9 O pz
247 0.138078 9 O px 278 -0.132568 10 O pz
215 0.130851 8 C py 244 -0.127804 9 O py
Vector 31 Occ=2.000000D+00 E=-4.219015D-01
MO Center= -3.7D-01, 1.1D-01, 3.7D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.182318 7 Cl pz 125 0.175874 5 C pz
154 0.133843 6 C pz 130 -0.126636 5 C s
96 0.120503 4 C pz 14 0.118171 1 C s
183 -0.114053 7 Cl pz 225 -0.114511 8 C s
121 0.111960 5 C pz 129 0.112400 5 C pz
Vector 32 Occ=2.000000D+00 E=-4.208531D-01
MO Center= 1.3D-01, 8.6D-01, 1.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 -0.226219 10 O px 72 0.218722 3 C s
130 -0.192385 5 C s 280 -0.176000 10 O px
152 -0.156274 6 C px 272 -0.156872 10 O px
279 -0.151609 10 O s 36 -0.124070 2 C px
7 0.117816 1 C px 330 0.113760 14 H s
Vector 33 Occ=2.000000D+00 E=-3.971720D-01
MO Center= 7.4D-01, 4.6D-01, 4.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 0.201353 10 O px 130 0.173903 5 C s
72 -0.163803 3 C s 218 -0.160020 8 C px
280 0.159209 10 O px 279 0.150441 10 O s
225 0.149578 8 C s 248 -0.148665 9 O py
272 0.140631 10 O px 94 -0.137677 4 C px
Vector 34 Occ=2.000000D+00 E=-3.931440D-01
MO Center= -5.9D-01, 2.6D-01, -6.9D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.178088 3 C py 95 -0.166720 4 C py
191 -0.150614 7 Cl py 37 -0.147139 2 C py
153 -0.145040 6 C py 8 0.138168 1 C py
190 -0.131033 7 Cl px 62 0.125373 3 C py
124 0.124742 5 C py 300 0.119751 11 H s
Vector 35 Occ=2.000000D+00 E=-3.600053D-01
MO Center= -9.8D-01, -6.2D-01, 2.9D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.405080 7 Cl pz 183 -0.250872 7 Cl pz
195 0.245941 7 Cl pz 189 0.188052 7 Cl pz
72 0.171346 3 C s 38 -0.158936 2 C pz
67 -0.128197 3 C pz 9 -0.121356 1 C pz
42 -0.119103 2 C pz 34 -0.104251 2 C pz
Vector 36 Occ=2.000000D+00 E=-3.415938D-01
MO Center= 2.5D+00, 7.6D-01, -3.0D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.790075 3 C s 14 -0.488248 1 C s
130 -0.297582 5 C s 44 -0.293832 2 C px
278 0.279118 10 O pz 249 -0.261505 9 O pz
282 0.254978 10 O pz 253 -0.219491 9 O pz
274 0.190851 10 O pz 102 -0.181099 4 C px
Vector 37 Occ=2.000000D+00 E=-3.329038D-01
MO Center= -1.9D+00, -2.1D+00, 1.1D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.486341 7 Cl px 193 0.327669 7 Cl px
181 -0.304446 7 Cl px 191 -0.241813 7 Cl py
187 0.231978 7 Cl px 14 -0.225723 1 C s
194 -0.162758 7 Cl py 182 0.151617 7 Cl py
97 -0.123583 4 C s 155 0.117096 6 C s
Vector 38 Occ=2.000000D+00 E=-3.033761D-01
MO Center= 1.5D+00, 1.9D-01, -2.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.266800 9 O px 251 0.241849 9 O px
243 0.184633 9 O px 248 0.175823 9 O py
252 0.153152 9 O py 72 0.149913 3 C s
130 -0.149611 5 C s 244 0.122471 9 O py
9 -0.118208 1 C pz 154 -0.118093 6 C pz
Vector 39 Occ=2.000000D+00 E=-2.907967D-01
MO Center= 6.5D-01, 2.6D-01, -1.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.214123 9 O px 251 0.195079 9 O px
67 -0.174127 3 C pz 154 0.163624 6 C pz
96 -0.157431 4 C pz 9 0.152411 1 C pz
243 0.148236 9 O px 71 -0.135375 3 C pz
249 0.135471 9 O pz 158 0.134552 6 C pz
Vector 40 Occ=2.000000D+00 E=-2.776200D-01
MO Center= -1.0D+00, -3.7D-01, 9.6D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.324242 7 Cl pz 195 0.235238 7 Cl pz
125 -0.200771 5 C pz 38 0.198175 2 C pz
183 -0.197606 7 Cl pz 42 0.176028 2 C pz
129 -0.167211 5 C pz 189 0.151945 7 Cl pz
96 -0.145298 4 C pz 34 0.131057 2 C pz
Vector 41 Occ=0.000000D+00 E=-7.827796D-02
MO Center= 2.4D-01, 4.5D-01, -3.6D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.388122 3 C pz 162 0.288689 6 C pz
158 0.278756 6 C pz 71 0.251700 3 C pz
46 -0.228069 2 C pz 224 0.209920 8 C pz
154 0.202614 6 C pz 67 0.193816 3 C pz
104 -0.189359 4 C pz 42 -0.181931 2 C pz
Vector 42 Occ=0.000000D+00 E=-5.174093D-02
MO Center= -6.1D-01, 4.8D-01, 4.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -0.438039 2 C pz 17 0.424908 1 C pz
133 -0.384451 5 C pz 104 0.334958 4 C pz
13 0.317004 1 C pz 129 -0.315900 5 C pz
42 -0.297020 2 C pz 100 0.297962 4 C pz
341 -0.240343 15 H s 283 0.228823 10 O s
Vector 43 Occ=0.000000D+00 E=-2.693466D-02
MO Center= 9.6D-02, 2.7D+00, 4.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 -1.545214 11 H s 225 1.476545 8 C s
312 -1.360167 12 H s 43 1.211786 2 C s
132 1.197299 5 C py 73 -1.092214 3 C px
15 -1.082304 1 C px 72 -0.922504 3 C s
130 0.876963 5 C s 196 0.807322 7 Cl s
Vector 44 Occ=0.000000D+00 E=-6.402101D-03
MO Center= -1.5D+00, 1.2D+00, 3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.535357 5 C s 332 -2.084576 14 H s
196 -1.793800 7 Cl s 302 -1.799063 11 H s
160 -1.451857 6 C px 72 -1.428532 3 C s
45 -1.382703 2 C py 312 1.379947 12 H s
16 1.088548 1 C py 342 0.878982 15 H s
Vector 45 Occ=0.000000D+00 E= 9.877892D-05
MO Center= -2.3D+00, -1.6D+00, 4.3D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 5.874880 7 Cl s 132 4.814523 5 C py
72 -2.638576 3 C s 160 -2.184541 6 C px
131 2.160525 5 C px 225 2.078728 8 C s
332 -2.066389 14 H s 198 1.675291 7 Cl py
16 1.419358 1 C py 73 -1.250776 3 C px
Vector 46 Occ=0.000000D+00 E= 9.080247D-03
MO Center= -5.7D-01, 4.6D-01, 2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.553833 5 C s 14 -3.705647 1 C s
72 -3.215456 3 C s 322 -2.931208 13 H s
132 2.324288 5 C py 225 2.328880 8 C s
302 2.335446 11 H s 102 2.037974 4 C px
312 1.889840 12 H s 103 -1.808492 4 C py
Vector 47 Occ=0.000000D+00 E= 1.882471D-02
MO Center= 4.8D-01, 2.8D-01, -1.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.600787 1 C s 130 -2.328554 5 C s
322 1.204518 13 H s 103 1.112812 4 C py
74 -0.892146 3 C py 162 -0.857883 6 C pz
161 -0.818881 6 C py 132 -0.766738 5 C py
17 0.624892 1 C pz 102 -0.614300 4 C px
Vector 48 Occ=0.000000D+00 E= 2.407392D-02
MO Center= -4.6D-01, 7.4D-01, -3.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.575856 3 C s 14 -7.644916 1 C s
103 -3.994355 4 C py 332 3.879685 14 H s
322 -3.554038 13 H s 132 3.465421 5 C py
160 3.340006 6 C px 312 -2.983186 12 H s
15 -2.723035 1 C px 73 -2.667346 3 C px
Vector 49 Occ=0.000000D+00 E= 3.217733D-02
MO Center= -9.7D-01, 1.4D+00, 3.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 5.054975 11 H s 312 -4.418392 12 H s
16 -3.477233 1 C py 332 -3.459956 14 H s
15 2.844063 1 C px 45 2.585396 2 C py
103 2.415610 4 C py 160 -2.408571 6 C px
322 2.304802 13 H s 132 -2.059577 5 C py
Vector 50 Occ=0.000000D+00 E= 4.180699D-02
MO Center= -3.2D-01, -1.9D-01, -5.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.119445 3 C s 130 -6.060183 5 C s
102 -2.631519 4 C px 132 2.591899 5 C py
15 -2.567447 1 C px 14 -2.303497 1 C s
196 2.226761 7 Cl s 161 -2.111362 6 C py
322 1.711298 13 H s 73 -1.504697 3 C px
Vector 51 Occ=0.000000D+00 E= 4.595547D-02
MO Center= 1.2D-01, 4.9D-01, 4.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.865668 7 Cl s 312 -4.020242 12 H s
132 3.623145 5 C py 130 -3.428501 5 C s
45 2.691621 2 C py 131 2.410314 5 C px
322 1.952300 13 H s 159 -1.754706 6 C s
302 1.739258 11 H s 225 1.566696 8 C s
Vector 52 Occ=0.000000D+00 E= 6.158406D-02
MO Center= -4.4D-01, -7.0D-02, -3.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.701380 3 C s 312 -3.535297 12 H s
196 -2.967884 7 Cl s 16 -2.824998 1 C py
130 -2.805937 5 C s 45 2.743992 2 C py
302 2.701579 11 H s 132 -2.599967 5 C py
342 2.166756 15 H s 14 -2.104397 1 C s
Vector 53 Occ=0.000000D+00 E= 7.189281D-02
MO Center= 5.5D-01, 9.0D-01, 2.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.143961 3 C s 225 -7.401213 8 C s
132 -5.745572 5 C py 196 -5.587839 7 Cl s
159 4.777213 6 C s 131 -3.775860 5 C px
130 -3.091686 5 C s 302 2.727239 11 H s
226 2.628701 8 C px 74 -2.132565 3 C py
Vector 54 Occ=0.000000D+00 E= 7.357313D-02
MO Center= 2.3D-01, 2.2D-01, 3.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.337280 3 C s 225 -7.228793 8 C s
159 6.387683 6 C s 196 -5.357950 7 Cl s
14 -4.824183 1 C s 132 -3.849860 5 C py
131 -3.488813 5 C px 43 -3.050125 2 C s
226 2.998340 8 C px 15 2.873338 1 C px
Vector 55 Occ=0.000000D+00 E= 7.855732D-02
MO Center= -2.8D-01, -2.0D-01, 4.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.074158 3 C s 225 -10.124388 8 C s
159 9.703693 6 C s 43 -7.679321 2 C s
130 -6.234624 5 C s 73 6.177609 3 C px
16 5.157614 1 C py 102 -4.415561 4 C px
132 4.062004 5 C py 15 3.852941 1 C px
Vector 56 Occ=0.000000D+00 E= 8.383393D-02
MO Center= 1.6D-01, 1.4D+00, 3.2D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 12.504325 8 C s 72 -10.135438 3 C s
43 9.753937 2 C s 14 9.646996 1 C s
159 -8.265609 6 C s 161 -7.347430 6 C py
15 -4.814954 1 C px 312 -4.482602 12 H s
16 -4.091565 1 C py 73 -3.947979 3 C px
Vector 57 Occ=0.000000D+00 E= 9.377473D-02
MO Center= 4.2D-01, 1.8D-01, -2.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -15.072344 5 C s 72 13.807184 3 C s
225 -13.401713 8 C s 159 8.954156 6 C s
14 6.515538 1 C s 73 5.581860 3 C px
312 -5.322832 12 H s 44 4.813377 2 C px
102 -4.696103 4 C px 45 4.376268 2 C py
Vector 58 Occ=0.000000D+00 E= 9.757903D-02
MO Center= 3.1D-03, 8.2D-01, -9.9D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 10.042889 8 C s 72 -8.361202 3 C s
159 -7.722785 6 C s 226 -5.016454 8 C px
16 -4.718219 1 C py 302 4.712861 11 H s
44 -4.325878 2 C px 131 3.939331 5 C px
161 -3.212643 6 C py 101 -3.053574 4 C s
Vector 59 Occ=0.000000D+00 E= 1.015228D-01
MO Center= -1.7D+00, 1.9D+00, 1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 -8.080599 11 H s 16 7.386192 1 C py
130 6.033774 5 C s 132 6.029704 5 C py
14 -5.774252 1 C s 225 5.735188 8 C s
74 5.084060 3 C py 73 -4.985479 3 C px
15 -4.682619 1 C px 44 -4.077353 2 C px
Vector 60 Occ=0.000000D+00 E= 1.102971D-01
MO Center= -4.4D-01, 1.4D+00, -1.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.001196 3 C s 130 -19.283004 5 C s
225 -8.475502 8 C s 312 -8.428847 12 H s
196 7.836011 7 Cl s 45 7.316318 2 C py
160 6.621174 6 C px 132 5.829369 5 C py
332 5.246962 14 H s 102 -5.107596 4 C px
Vector 61 Occ=0.000000D+00 E= 1.117723D-01
MO Center= -8.3D-01, -1.3D-01, -6.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.644080 3 C s 130 -12.906685 5 C s
225 -9.047381 8 C s 159 5.570085 6 C s
160 4.817312 6 C px 332 4.531688 14 H s
226 3.272727 8 C px 103 -3.058709 4 C py
73 2.875229 3 C px 43 -2.614370 2 C s
Vector 62 Occ=0.000000D+00 E= 1.184107D-01
MO Center= -6.8D-01, 2.6D-02, 1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.238350 1 C s 225 -4.100320 8 C s
196 -3.755990 7 Cl s 132 -3.545217 5 C py
159 3.133523 6 C s 162 2.914782 6 C pz
73 2.762506 3 C px 15 2.449210 1 C px
72 -2.312569 3 C s 44 2.279851 2 C px
Vector 63 Occ=0.000000D+00 E= 1.212637D-01
MO Center= -2.4D+00, -1.5D-02, -3.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 33.592673 1 C s 72 -20.945188 3 C s
130 -15.327021 5 C s 131 11.454901 5 C px
160 -10.787285 6 C px 161 -9.823732 6 C py
332 -9.529403 14 H s 44 8.828046 2 C px
15 7.681573 1 C px 196 7.455590 7 Cl s
Vector 64 Occ=0.000000D+00 E= 1.224457D-01
MO Center= -2.4D-01, -5.3D-01, -4.2D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.081485 3 C s 196 7.742805 7 Cl s
14 -7.295755 1 C s 132 7.121408 5 C py
225 6.880035 8 C s 130 -5.870161 5 C s
44 -5.609810 2 C px 159 -5.000580 6 C s
103 -4.475289 4 C py 73 -3.951457 3 C px
Vector 65 Occ=0.000000D+00 E= 1.250749D-01
MO Center= -7.4D-01, -3.9D-01, -5.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.304366 5 C s 225 5.014600 8 C s
14 -4.554152 1 C s 72 -4.030829 3 C s
160 -4.019294 6 C px 159 -2.415547 6 C s
332 -2.348632 14 H s 75 -2.213153 3 C pz
44 -2.155238 2 C px 228 1.856273 8 C pz
Vector 66 Occ=0.000000D+00 E= 1.279792D-01
MO Center= -4.7D-01, -3.9D-01, 3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 5.351176 4 C py 14 -4.661670 1 C s
130 4.068520 5 C s 322 3.634421 13 H s
225 -3.244337 8 C s 75 3.042580 3 C pz
161 2.923990 6 C py 196 -2.873595 7 Cl s
43 -2.697556 2 C s 132 -2.701389 5 C py
Vector 67 Occ=0.000000D+00 E= 1.325449D-01
MO Center= 4.1D-01, -1.2D+00, -8.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.594175 1 C s 103 11.789788 4 C py
72 -11.495157 3 C s 322 11.034337 13 H s
130 -10.637264 5 C s 132 -7.995650 5 C py
225 -6.520205 8 C s 44 5.991490 2 C px
73 5.985764 3 C px 74 -5.982307 3 C py
Vector 68 Occ=0.000000D+00 E= 1.468659D-01
MO Center= 5.8D-01, 6.1D-01, -2.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.940694 5 C s 312 9.067457 12 H s
16 8.172350 1 C py 45 -7.692606 2 C py
43 -7.256895 2 C s 161 6.904717 6 C py
302 -5.862871 11 H s 14 -5.099876 1 C s
72 -4.958753 3 C s 227 4.889053 8 C py
Vector 69 Occ=0.000000D+00 E= 1.562078D-01
MO Center= -1.4D-01, 4.7D-01, 8.7D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.312785 5 C s 72 -21.126552 3 C s
15 10.368066 1 C px 103 7.901396 4 C py
161 7.397264 6 C py 196 -6.919731 7 Cl s
302 5.608421 11 H s 160 -5.504171 6 C px
73 4.839998 3 C px 102 4.834469 4 C px
Vector 70 Occ=0.000000D+00 E= 1.594730D-01
MO Center= -3.6D-01, 1.5D-01, 1.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.859340 3 C s 225 -15.387134 8 C s
159 11.869627 6 C s 14 -9.307657 1 C s
161 8.948341 6 C py 15 8.432348 1 C px
43 -5.624148 2 C s 302 5.347174 11 H s
226 5.184167 8 C px 312 -4.480268 12 H s
Vector 71 Occ=0.000000D+00 E= 1.630322D-01
MO Center= -1.2D-01, 1.1D+00, 2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.466068 5 C s 16 14.360241 1 C py
14 -12.464222 1 C s 43 -10.180486 2 C s
45 -9.179281 2 C py 161 9.109410 6 C py
159 8.544272 6 C s 102 7.985602 4 C px
225 -7.267035 8 C s 302 -6.261568 11 H s
Vector 72 Occ=0.000000D+00 E= 1.714967D-01
MO Center= -7.0D-01, 1.5D-01, -1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -27.193075 5 C s 14 25.866118 1 C s
225 -17.100840 8 C s 159 11.501832 6 C s
161 -11.420347 6 C py 44 10.413745 2 C px
73 8.019030 3 C px 131 7.802629 5 C px
196 7.090983 7 Cl s 43 -6.122895 2 C s
Vector 73 Occ=0.000000D+00 E= 1.772751D-01
MO Center= -1.9D-01, 7.3D-01, -4.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 34.066216 5 C s 72 -18.509306 3 C s
161 11.557481 6 C py 14 -10.647883 1 C s
102 10.286791 4 C px 15 9.875006 1 C px
16 7.588876 1 C py 75 6.901139 3 C pz
46 -5.939749 2 C pz 159 5.804932 6 C s
Vector 74 Occ=0.000000D+00 E= 1.814306D-01
MO Center= -3.9D-01, -4.5D-02, 1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.469284 5 C s 72 -19.292852 3 C s
133 7.588326 5 C pz 161 7.487360 6 C py
102 7.050590 4 C px 14 -6.015294 1 C s
16 5.259570 1 C py 15 4.873109 1 C px
162 -4.735064 6 C pz 74 4.686373 3 C py
Vector 75 Occ=0.000000D+00 E= 1.930598D-01
MO Center= -3.0D-01, 1.2D+00, 2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 53.688789 3 C s 14 -38.276101 1 C s
130 -18.277826 5 C s 44 -15.328386 2 C px
102 -14.082758 4 C px 132 13.901258 5 C py
103 -12.134710 4 C py 45 9.708693 2 C py
196 9.672880 7 Cl s 15 -6.477357 1 C px
Vector 76 Occ=0.000000D+00 E= 1.981063D-01
MO Center= -3.2D-02, 4.7D-01, 2.2D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 60.378078 3 C s 14 -35.138137 1 C s
131 -19.523317 5 C px 196 -16.912882 7 Cl s
225 -16.797096 8 C s 130 -12.308939 5 C s
44 -11.298216 2 C px 159 9.694109 6 C s
160 8.955910 6 C px 103 -8.548282 4 C py
Vector 77 Occ=0.000000D+00 E= 2.005422D-01
MO Center= -3.8D-01, 3.0D-01, 4.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 45.360080 1 C s 130 -27.823187 5 C s
132 -24.420959 5 C py 196 -17.375673 7 Cl s
225 -15.932450 8 C s 73 15.267776 3 C px
74 -11.738750 3 C py 161 -10.851582 6 C py
159 9.803459 6 C s 16 -9.246135 1 C py
Vector 78 Occ=0.000000D+00 E= 2.076455D-01
MO Center= 1.2D+00, 7.4D-01, 6.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.854914 1 C s 43 15.088003 2 C s
225 12.778284 8 C s 159 -12.672221 6 C s
161 -12.241251 6 C py 130 -10.737415 5 C s
15 -9.792429 1 C px 16 -9.055771 1 C py
72 -9.051630 3 C s 73 -6.536713 3 C px
Vector 79 Occ=0.000000D+00 E= 2.153484D-01
MO Center= -7.1D-01, 6.8D-01, -5.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 34.870732 3 C s 130 -32.227265 5 C s
15 -24.562571 1 C px 43 24.297740 2 C s
159 -24.324458 6 C s 73 -21.672327 3 C px
225 15.805089 8 C s 161 -13.784868 6 C py
45 13.566953 2 C py 16 -12.719981 1 C py
Vector 80 Occ=0.000000D+00 E= 2.361841D-01
MO Center= 6.0D-01, 1.2D+00, -1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 53.021447 8 C s 72 -47.306590 3 C s
159 -45.243822 6 C s 43 24.071240 2 C s
73 -20.657476 3 C px 16 -16.305327 1 C py
44 -15.888986 2 C px 15 -13.651487 1 C px
130 12.644116 5 C s 226 -12.698149 8 C px
Vector 81 Occ=0.000000D+00 E= 2.436984D-01
MO Center= -7.8D-01, 2.7D-01, 6.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.409709 1 C s 72 -22.735879 3 C s
43 22.408737 2 C s 161 -21.159526 6 C py
196 -20.063755 7 Cl s 225 17.017313 8 C s
159 -14.468006 6 C s 132 -12.811536 5 C py
16 -10.919927 1 C py 15 -10.534529 1 C px
Vector 82 Occ=0.000000D+00 E= 2.469599D-01
MO Center= 5.6D-02, 2.8D-01, -9.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 44.481296 8 C s 130 39.978257 5 C s
159 -34.855868 6 C s 72 -33.007304 3 C s
73 -23.309104 3 C px 43 21.225225 2 C s
14 -18.894828 1 C s 196 -16.779376 7 Cl s
44 -16.129053 2 C px 15 -15.354552 1 C px
Vector 83 Occ=0.000000D+00 E= 2.539252D-01
MO Center= -2.2D-01, 3.2D-01, 2.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 22.436613 8 C s 159 -19.636421 6 C s
130 -15.918540 5 C s 161 -15.794669 6 C py
14 15.220886 1 C s 72 -14.527202 3 C s
43 12.712247 2 C s 15 -12.569214 1 C px
131 10.292402 5 C px 132 7.167527 5 C py
Vector 84 Occ=0.000000D+00 E= 2.611241D-01
MO Center= -1.8D-01, 9.8D-02, -1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 39.564855 5 C s 72 -25.770515 3 C s
15 13.825906 1 C px 161 11.854995 6 C py
102 10.605732 4 C px 14 -9.943622 1 C s
160 -9.183042 6 C px 159 8.878904 6 C s
43 -7.696826 2 C s 16 7.499660 1 C py
Vector 85 Occ=0.000000D+00 E= 2.639549D-01
MO Center= -8.1D-02, 7.3D-01, -3.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 47.345329 3 C s 14 -31.321504 1 C s
130 -16.975392 5 C s 103 -15.277949 4 C py
45 14.893864 2 C py 44 -14.181801 2 C px
15 -13.221276 1 C px 131 -12.176473 5 C px
16 -11.245356 1 C py 43 11.035078 2 C s
Vector 86 Occ=0.000000D+00 E= 2.720714D-01
MO Center= 1.8D+00, 8.6D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -24.411654 8 C s 14 23.487363 1 C s
159 22.666825 6 C s 44 18.019013 2 C px
73 17.990438 3 C px 43 -16.679275 2 C s
72 -16.018157 3 C s 15 15.433099 1 C px
196 10.740144 7 Cl s 131 7.162478 5 C px
Vector 87 Occ=0.000000D+00 E= 2.851159D-01
MO Center= 2.2D+00, 5.5D-02, -7.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.038669 6 C s 15 11.632093 1 C px
225 -11.327981 8 C s 44 9.022440 2 C px
43 -7.475683 2 C s 73 6.624715 3 C px
161 6.519560 6 C py 196 6.546586 7 Cl s
72 -6.471791 3 C s 130 6.073012 5 C s
Vector 88 Occ=0.000000D+00 E= 2.930099D-01
MO Center= 4.2D-01, 7.2D-01, 8.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -50.752606 3 C s 14 47.361386 1 C s
44 16.370878 2 C px 131 14.429569 5 C px
103 13.028532 4 C py 161 -10.400475 6 C py
160 -9.846230 6 C px 102 9.272872 4 C px
74 -9.071610 3 C py 15 8.162294 1 C px
Vector 89 Occ=0.000000D+00 E= 2.966212D-01
MO Center= 1.7D+00, 1.0D+00, 6.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.649854 1 C py 72 -12.795790 3 C s
45 -11.213350 2 C py 225 -10.715435 8 C s
130 10.433457 5 C s 14 9.559569 1 C s
44 8.631597 2 C px 159 7.962202 6 C s
302 -7.117668 11 H s 43 -7.004328 2 C s
Vector 90 Occ=0.000000D+00 E= 3.055090D-01
MO Center= 2.5D+00, 8.1D-01, -2.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.598434 3 C s 130 -16.011020 5 C s
14 -13.235013 1 C s 45 10.069108 2 C py
44 -7.800843 2 C px 131 -7.451511 5 C px
160 7.214767 6 C px 74 -7.084964 3 C py
227 6.492812 8 C py 15 -5.825749 1 C px
Vector 91 Occ=0.000000D+00 E= 3.104365D-01
MO Center= 1.7D+00, 1.6D-01, -2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 21.744892 5 C s 72 -16.882328 3 C s
73 -9.364219 3 C px 16 8.147578 1 C py
102 7.316308 4 C px 45 -5.841443 2 C py
196 -5.092572 7 Cl s 302 -4.638009 11 H s
103 4.213159 4 C py 74 3.975137 3 C py
Vector 92 Occ=0.000000D+00 E= 3.149036D-01
MO Center= -6.5D-03, 2.9D-01, 2.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 22.195223 8 C s 44 -17.347614 2 C px
159 -16.862149 6 C s 43 13.617928 2 C s
14 -13.075566 1 C s 103 -12.064702 4 C py
73 -11.997958 3 C px 196 -11.273878 7 Cl s
72 7.794334 3 C s 160 -7.808173 6 C px
Vector 93 Occ=0.000000D+00 E= 3.236714D-01
MO Center= 7.5D-02, 1.6D-01, -2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 23.318637 5 C s 225 -16.567446 8 C s
72 -14.936022 3 C s 43 -14.134765 2 C s
159 13.861080 6 C s 102 13.265142 4 C px
44 12.919282 2 C px 16 12.403789 1 C py
160 10.837255 6 C px 161 10.361489 6 C py
Vector 94 Occ=0.000000D+00 E= 3.362110D-01
MO Center= 1.4D+00, 1.2D+00, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.389541 3 C s 130 -17.083691 5 C s
159 11.931268 6 C s 73 11.811107 3 C px
225 -11.470775 8 C s 283 -11.017846 10 O s
16 9.120762 1 C py 102 -9.071098 4 C px
132 8.830085 5 C py 160 8.633412 6 C px
Vector 95 Occ=0.000000D+00 E= 3.453077D-01
MO Center= 6.5D-01, -1.0D-01, -4.0D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 28.754648 1 C s 130 -24.998555 5 C s
225 -19.509480 8 C s 73 15.642668 3 C px
159 14.763861 6 C s 102 -13.182393 4 C px
15 11.908728 1 C px 44 11.171742 2 C px
131 10.965410 5 C px 74 -10.069703 3 C py
Vector 96 Occ=0.000000D+00 E= 3.634527D-01
MO Center= 9.8D-01, 2.1D-02, -1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.209075 6 C s 43 -7.367638 2 C s
15 6.762342 1 C px 225 -6.611594 8 C s
73 6.484943 3 C px 161 5.937262 6 C py
283 -5.754490 10 O s 254 5.628757 9 O s
102 -5.579597 4 C px 39 -5.337032 2 C s
Vector 97 Occ=0.000000D+00 E= 3.835717D-01
MO Center= 2.9D-01, -2.6D-01, -4.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.105477 3 C s 130 -18.647794 5 C s
15 -11.511502 1 C px 14 -9.601180 1 C s
102 -8.263281 4 C px 44 -7.842063 2 C px
103 -7.387564 4 C py 43 6.758936 2 C s
73 -5.434447 3 C px 159 -5.374907 6 C s
Vector 98 Occ=0.000000D+00 E= 4.000974D-01
MO Center= -2.9D-01, 7.2D-01, 1.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.651394 1 C s 73 11.692731 3 C px
159 7.520284 6 C s 225 -7.126992 8 C s
132 -6.592246 5 C py 283 -6.524494 10 O s
72 -6.152619 3 C s 15 5.762539 1 C px
39 5.715817 2 C s 44 4.557715 2 C px
Vector 99 Occ=0.000000D+00 E= 4.076633D-01
MO Center= -6.3D-01, -5.1D-01, 6.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.610254 3 C s 130 -15.220245 5 C s
225 -13.516552 8 C s 159 9.464895 6 C s
102 -7.682196 4 C px 73 5.369591 3 C px
39 -4.702074 2 C s 43 -3.992148 2 C s
103 -3.848118 4 C py 227 -3.855034 8 C py
Vector 100 Occ=0.000000D+00 E= 4.145427D-01
MO Center= 1.9D-02, -1.3D-01, -8.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.004335 3 C s 130 -17.999302 5 C s
102 -6.486255 4 C px 16 -4.624882 1 C py
45 4.441132 2 C py 225 -4.284405 8 C s
126 3.987414 5 C s 97 3.590490 4 C s
10 -3.432956 1 C s 68 3.301235 3 C s
Vector 101 Occ=0.000000D+00 E= 4.161944D-01
MO Center= -9.0D-01, -1.1D+00, -2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.026616 5 C s 254 5.028578 9 O s
74 4.890906 3 C py 16 4.668299 1 C py
126 -4.578753 5 C s 102 -4.214209 4 C px
221 -3.614192 8 C s 14 -3.256774 1 C s
132 2.998837 5 C py 39 2.764673 2 C s
Vector 102 Occ=0.000000D+00 E= 4.273666D-01
MO Center= -7.5D-01, -7.7D-02, -1.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -16.672378 3 C s 14 16.238778 1 C s
225 13.177760 8 C s 43 9.929070 2 C s
159 -9.553209 6 C s 161 -8.049329 6 C py
16 -6.370146 1 C py 160 -6.040866 6 C px
97 5.220864 4 C s 332 -4.542649 14 H s
Vector 103 Occ=0.000000D+00 E= 4.378229D-01
MO Center= -5.3D-01, -6.7D-01, -9.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.885893 3 C s 159 6.343022 6 C s
102 -5.979788 4 C px 103 -5.252499 4 C py
73 4.890719 3 C px 225 -4.508378 8 C s
196 -4.473211 7 Cl s 227 -3.616172 8 C py
70 3.473636 3 C py 16 3.121937 1 C py
Vector 104 Occ=0.000000D+00 E= 4.416482D-01
MO Center= -1.4D+00, -1.3D+00, -2.6D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.784554 3 C s 130 -4.595366 5 C s
14 -3.037333 1 C s 44 -3.004830 2 C px
254 -2.910117 9 O s 126 2.818386 5 C s
10 2.310252 1 C s 103 -2.258452 4 C py
131 -2.035242 5 C px 45 1.961106 2 C py
Vector 105 Occ=0.000000D+00 E= 4.441030D-01
MO Center= -1.4D+00, -1.3D+00, 1.1D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -10.104616 8 C s 72 9.957654 3 C s
159 9.550217 6 C s 43 -7.681605 2 C s
73 7.217255 3 C px 14 -4.556253 1 C s
161 4.507427 6 C py 15 3.975105 1 C px
103 -3.798567 4 C py 16 3.617515 1 C py
Vector 106 Occ=0.000000D+00 E= 4.551409D-01
MO Center= -7.0D-01, 9.1D-01, 5.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.113566 3 C s 73 -13.812697 3 C px
43 11.679400 2 C s 159 -11.118621 6 C s
14 -10.438760 1 C s 225 7.472322 8 C s
15 -7.414397 1 C px 45 7.130252 2 C py
39 -6.090696 2 C s 130 -6.090365 5 C s
Vector 107 Occ=0.000000D+00 E= 4.635163D-01
MO Center= -6.4D-01, -8.0D-01, 1.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.003747 5 C s 72 -15.475029 3 C s
97 11.200712 4 C s 196 -9.916057 7 Cl s
14 -8.817515 1 C s 132 -8.533564 5 C py
161 8.318253 6 C py 103 7.266174 4 C py
131 -7.202159 5 C px 102 7.160107 4 C px
Vector 108 Occ=0.000000D+00 E= 4.721436D-01
MO Center= -8.7D-01, 1.6D-01, -2.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.231648 3 C s 130 -17.678859 5 C s
225 -9.273146 8 C s 102 -7.799975 4 C px
159 7.642629 6 C s 14 -7.361378 1 C s
155 -6.444079 6 C s 103 -5.781864 4 C py
196 5.541866 7 Cl s 132 5.299608 5 C py
Vector 109 Occ=0.000000D+00 E= 4.832206D-01
MO Center= -1.1D+00, -9.7D-02, 1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 17.687050 5 C s 72 -9.886067 3 C s
132 9.046180 5 C py 14 -7.913713 1 C s
196 7.947630 7 Cl s 15 7.181632 1 C px
10 6.852941 1 C s 161 6.823814 6 C py
159 6.582080 6 C s 160 -6.117877 6 C px
Vector 110 Occ=0.000000D+00 E= 4.886881D-01
MO Center= -4.6D-01, -1.4D-01, 1.1D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.796905 1 C s 130 -5.513381 5 C s
102 -4.971778 4 C px 10 -4.744502 1 C s
73 4.055381 3 C px 321 3.843664 13 H s
97 3.750005 4 C s 99 3.415439 4 C py
40 -3.357105 2 C px 45 -3.354540 2 C py
Vector 111 Occ=0.000000D+00 E= 4.969932D-01
MO Center= 1.8D-01, 6.4D-01, 2.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.071789 3 C s 225 -18.180061 8 C s
159 15.435612 6 C s 221 -14.764859 8 C s
43 -11.620712 2 C s 130 -10.721885 5 C s
73 8.021418 3 C px 16 7.504034 1 C py
39 6.258224 2 C s 102 -6.022119 4 C px
Vector 112 Occ=0.000000D+00 E= 5.033257D-01
MO Center= -6.7D-01, 1.1D+00, 9.1D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.956166 3 C s 130 -17.522672 5 C s
225 -16.243447 8 C s 159 10.132815 6 C s
221 -8.039945 8 C s 131 -6.046041 5 C px
283 5.408297 10 O s 102 -5.254222 4 C px
132 -4.204770 5 C py 14 -4.109835 1 C s
Vector 113 Occ=0.000000D+00 E= 5.182729D-01
MO Center= -1.9D-01, 4.4D-01, 2.5D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.369143 3 C s 130 -16.016147 5 C s
225 -15.951883 8 C s 159 9.840919 6 C s
131 -6.047691 5 C px 68 -4.980909 3 C s
102 -4.797864 4 C px 196 -4.694386 7 Cl s
126 4.562370 5 C s 226 4.503382 8 C px
Vector 114 Occ=0.000000D+00 E= 5.270202D-01
MO Center= -9.5D-01, -8.4D-01, 5.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.240785 3 C s 130 -22.672283 5 C s
196 -20.200197 7 Cl s 132 -17.019796 5 C py
126 12.132543 5 C s 131 -10.211609 5 C px
225 -9.925673 8 C s 43 6.917722 2 C s
16 -6.862894 1 C py 102 -6.364970 4 C px
Vector 115 Occ=0.000000D+00 E= 5.374759D-01
MO Center= 1.7D-01, 9.3D-01, 4.2D-03, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 8.696593 8 C s 196 -7.661845 7 Cl s
159 -7.521968 6 C s 132 -5.730206 5 C py
44 -5.630136 2 C px 43 5.597436 2 C s
72 -5.577403 3 C s 341 5.010180 15 H s
283 -4.074412 10 O s 221 3.721588 8 C s
Vector 116 Occ=0.000000D+00 E= 5.505171D-01
MO Center= 4.5D-02, 3.9D-01, -2.1D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 10.913651 8 C s 72 -9.618388 3 C s
159 -8.230114 6 C s 132 5.370880 5 C py
155 -5.049669 6 C s 196 4.482643 7 Cl s
73 -4.261981 3 C px 43 4.203780 2 C s
97 4.011210 4 C s 221 3.990782 8 C s
Vector 117 Occ=0.000000D+00 E= 5.621534D-01
MO Center= 3.8D-01, 1.8D-01, -6.1D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.938953 3 C s 14 -11.860367 1 C s
68 -10.483926 3 C s 225 -10.391040 8 C s
130 -8.838264 5 C s 159 7.491309 6 C s
39 5.968910 2 C s 43 -5.538013 2 C s
131 -4.556542 5 C px 102 -4.507484 4 C px
Vector 118 Occ=0.000000D+00 E= 5.751355D-01
MO Center= -8.0D-02, 3.0D-01, 1.8D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.548397 3 C s 130 -15.630269 5 C s
10 10.238284 1 C s 15 -9.445899 1 C px
102 -8.627263 4 C px 45 8.311998 2 C py
14 -8.164722 1 C s 159 -7.462526 6 C s
155 -7.341274 6 C s 44 -7.118605 2 C px
Vector 119 Occ=0.000000D+00 E= 5.793918D-01
MO Center= -5.2D-01, 5.7D-01, 1.1D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 5.922370 8 C s 14 -4.800553 1 C s
130 4.403097 5 C s 16 3.493122 1 C py
10 3.456136 1 C s 68 -3.208561 3 C s
102 2.172611 4 C px 132 2.023592 5 C py
161 1.988916 6 C py 254 -1.995423 9 O s
Vector 120 Occ=0.000000D+00 E= 5.878023D-01
MO Center= -1.5D-01, 9.0D-01, 1.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.316457 5 C s 39 -13.745619 2 C s
196 -10.704507 7 Cl s 10 10.300349 1 C s
68 8.488507 3 C s 72 -6.128906 3 C s
14 -5.725856 1 C s 132 -5.656793 5 C py
221 -5.238131 8 C s 161 4.901291 6 C py
Vector 121 Occ=0.000000D+00 E= 5.961819D-01
MO Center= -4.3D-01, 1.3D+00, -2.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 9.795661 1 C py 221 8.278868 8 C s
44 8.170560 2 C px 14 7.677254 1 C s
10 7.244895 1 C s 196 6.903541 7 Cl s
132 6.518088 5 C py 72 -6.368444 3 C s
301 -5.999686 11 H s 302 -5.005329 11 H s
Vector 122 Occ=0.000000D+00 E= 6.027860D-01
MO Center= -2.0D-01, 1.1D+00, -2.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 27.008330 3 C s 14 -22.594877 1 C s
225 -10.434319 8 C s 161 10.034784 6 C py
159 9.471619 6 C s 10 9.135461 1 C s
131 -7.655130 5 C px 43 -7.012774 2 C s
155 -6.589878 6 C s 39 -5.087501 2 C s
Vector 123 Occ=0.000000D+00 E= 6.111179D-01
MO Center= -8.5D-01, 8.2D-01, 3.6D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.457775 5 C s 14 -10.100668 1 C s
16 8.512734 1 C py 43 -6.811966 2 C s
155 -6.735882 6 C s 45 -6.409046 2 C py
72 -6.324729 3 C s 132 6.098755 5 C py
39 5.794685 2 C s 15 5.449480 1 C px
Vector 124 Occ=0.000000D+00 E= 6.187244D-01
MO Center= -4.0D-02, 3.7D-01, 1.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.396458 3 C s 159 7.690528 6 C s
225 -7.628563 8 C s 155 -7.280833 6 C s
39 6.393052 2 C s 73 5.495586 3 C px
102 -5.447422 4 C px 16 5.047594 1 C py
126 4.887314 5 C s 97 -4.692603 4 C s
Vector 125 Occ=0.000000D+00 E= 6.290958D-01
MO Center= 6.1D-01, 1.0D+00, -3.6D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 10.436187 1 C px 225 -9.264747 8 C s
159 8.944261 6 C s 43 -7.476158 2 C s
73 7.201772 3 C px 45 -5.865929 2 C py
221 -5.856155 8 C s 126 5.553281 5 C s
72 -5.414929 3 C s 14 5.111711 1 C s
Vector 126 Occ=0.000000D+00 E= 6.342221D-01
MO Center= -6.8D-01, -3.2D-01, 5.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 17.948381 7 Cl s 130 16.743627 5 C s
132 14.204830 5 C py 14 -12.220125 1 C s
72 -12.011795 3 C s 43 -9.893255 2 C s
161 8.839141 6 C py 221 8.674257 8 C s
16 7.322864 1 C py 180 -7.180269 7 Cl s
Vector 127 Occ=0.000000D+00 E= 6.409681D-01
MO Center= -1.0D+00, -4.8D-01, 1.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 20.747119 8 C s 130 20.238180 5 C s
159 -15.619228 6 C s 14 -14.658262 1 C s
126 -13.198203 5 C s 73 -13.033803 3 C px
196 -12.681962 7 Cl s 43 10.448315 2 C s
155 10.085232 6 C s 72 -9.774342 3 C s
Vector 128 Occ=0.000000D+00 E= 6.461783D-01
MO Center= -7.8D-01, 4.4D-01, 1.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.290078 3 C s 196 -5.945672 7 Cl s
130 -5.725483 5 C s 225 -4.994277 8 C s
102 -4.464259 4 C px 14 -4.258872 1 C s
68 -4.139639 3 C s 159 4.011711 6 C s
221 3.931856 8 C s 132 -3.383982 5 C py
Vector 129 Occ=0.000000D+00 E= 6.510824D-01
MO Center= -1.1D+00, 5.0D-01, -3.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 41.079290 3 C s 14 -21.403149 1 C s
130 -14.641654 5 C s 160 14.039153 6 C px
225 -11.077752 8 C s 45 9.793956 2 C py
131 -9.772919 5 C px 155 -9.333276 6 C s
103 -7.771978 4 C py 68 -7.291069 3 C s
Vector 130 Occ=0.000000D+00 E= 6.622999D-01
MO Center= -5.4D-01, 7.4D-01, -6.4D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 20.932188 8 C s 159 -18.128388 6 C s
73 -13.484885 3 C px 72 -13.074946 3 C s
43 10.576917 2 C s 15 -9.559030 1 C px
130 7.407163 5 C s 44 -6.940979 2 C px
155 6.593009 6 C s 161 -5.905054 6 C py
Vector 131 Occ=0.000000D+00 E= 6.669348D-01
MO Center= -1.6D-01, -4.9D-01, -7.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 34.973712 1 C s 72 -22.695793 3 C s
103 15.489525 4 C py 130 -14.095381 5 C s
132 -12.165170 5 C py 16 -10.904468 1 C py
74 -10.846224 3 C py 131 10.008615 5 C px
160 -9.394820 6 C px 161 -8.694845 6 C py
Vector 132 Occ=0.000000D+00 E= 6.841194D-01
MO Center= 3.6D-01, 2.8D-01, 4.2D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 9.141657 8 C s 97 8.914865 4 C s
10 -7.565706 1 C s 72 5.487865 3 C s
155 -4.763483 6 C s 160 4.582232 6 C px
196 -4.573222 7 Cl s 103 -4.314833 4 C py
73 3.862467 3 C px 225 -3.860654 8 C s
Vector 133 Occ=0.000000D+00 E= 6.847173D-01
MO Center= -2.9D-01, 4.6D-01, -3.6D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.853779 5 C s 196 -10.190706 7 Cl s
225 8.907015 8 C s 45 -8.206294 2 C py
221 7.648743 8 C s 159 -7.194793 6 C s
68 -6.695846 3 C s 72 -6.624061 3 C s
43 6.029038 2 C s 102 5.795351 4 C px
Vector 134 Occ=0.000000D+00 E= 7.030566D-01
MO Center= 1.4D-01, 2.4D-01, -7.0D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.671905 1 C s 225 -7.920818 8 C s
44 7.291993 2 C px 221 -6.634683 8 C s
72 -6.018260 3 C s 159 5.977971 6 C s
254 5.941862 9 O s 68 5.527963 3 C s
126 -5.028528 5 C s 39 -4.236391 2 C s
Vector 135 Occ=0.000000D+00 E= 7.239331D-01
MO Center= 1.4D-01, 3.5D-01, -3.8D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.248106 3 C s 14 -10.960108 1 C s
97 9.913016 4 C s 225 9.438725 8 C s
44 -8.145177 2 C px 15 -7.500829 1 C px
159 -6.942401 6 C s 196 -6.518530 7 Cl s
68 -6.151423 3 C s 155 6.070329 6 C s
Vector 136 Occ=0.000000D+00 E= 7.257709D-01
MO Center= 5.3D-01, 5.2D-01, -9.6D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.643732 3 C s 39 8.928204 2 C s
130 -8.546256 5 C s 69 7.069669 3 C px
222 6.951462 8 C px 221 -5.593427 8 C s
68 5.442462 3 C s 196 3.478473 7 Cl s
41 -3.151257 2 C py 45 2.907477 2 C py
Vector 137 Occ=0.000000D+00 E= 7.348668D-01
MO Center= -2.5D-01, 2.7D-01, -2.1D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.101778 1 C s 126 8.211484 5 C s
97 -7.603625 4 C s 130 -6.462732 5 C s
72 -6.031560 3 C s 16 -5.733373 1 C py
68 5.249174 3 C s 155 -5.229221 6 C s
74 -5.089034 3 C py 223 -3.924319 8 C py
Vector 138 Occ=0.000000D+00 E= 7.443218D-01
MO Center= -5.8D-01, 6.3D-01, 4.8D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.289651 5 C s 97 -10.918610 4 C s
225 9.475405 8 C s 16 -9.000743 1 C py
43 8.090070 2 C s 159 -8.028325 6 C s
155 -7.598713 6 C s 39 -7.380007 2 C s
68 7.129737 3 C s 10 6.624119 1 C s
Vector 139 Occ=0.000000D+00 E= 7.685835D-01
MO Center= -5.7D-01, 1.0D-01, -4.8D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.884476 5 C s 10 6.801875 1 C s
68 6.358796 3 C s 155 -5.768723 6 C s
97 -4.957778 4 C s 39 -4.311915 2 C s
221 -3.881232 8 C s 72 3.325075 3 C s
14 -3.022046 1 C s 160 -2.962561 6 C px
Vector 140 Occ=0.000000D+00 E= 7.798864D-01
MO Center= 1.3D-01, 5.6D-01, 1.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.310401 1 C s 130 -11.383835 5 C s
70 -9.838844 3 C py 39 8.901449 2 C s
157 6.844372 6 C py 127 -5.837648 5 C px
99 -5.770941 4 C py 97 -5.734935 4 C s
161 -5.741866 6 C py 72 -5.670289 3 C s
Vector 141 Occ=0.000000D+00 E= 8.005827D-01
MO Center= -1.2D-01, 3.5D-01, -8.6D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.354467 3 C s 225 7.883704 8 C s
159 -7.810852 6 C s 43 6.839464 2 C s
221 -6.433597 8 C s 39 -6.150404 2 C s
44 -5.994543 2 C px 15 -5.933571 1 C px
130 -5.830215 5 C s 73 -5.707305 3 C px
Vector 142 Occ=0.000000D+00 E= 8.282150D-01
MO Center= 6.2D-01, 1.0D+00, 2.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.026273 3 C s 39 6.974996 2 C s
10 -6.273297 1 C s 97 -5.712409 4 C s
223 4.786243 8 C py 40 -4.386386 2 C px
283 -3.770035 10 O s 11 -3.593270 1 C px
250 3.381067 9 O s 221 -3.200267 8 C s
Vector 143 Occ=0.000000D+00 E= 8.401197D-01
MO Center= 4.5D-01, 6.6D-01, 8.0D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 7.760637 3 C py 68 7.460155 3 C s
39 -6.791220 2 C s 98 5.766375 4 C px
127 4.766407 5 C px 40 -4.513888 2 C px
128 -3.395295 5 C py 157 -3.386658 6 C py
41 2.835528 2 C py 126 2.666125 5 C s
Vector 144 Occ=0.000000D+00 E= 8.562461D-01
MO Center= 6.8D-02, 4.5D-01, 1.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.549343 3 C s 72 10.208572 3 C s
221 -6.392696 8 C s 283 5.254664 10 O s
97 -4.935196 4 C s 130 -4.925546 5 C s
196 -4.766359 7 Cl s 156 3.959955 6 C px
70 -3.916468 3 C py 132 -3.918422 5 C py
Vector 145 Occ=0.000000D+00 E= 8.762723D-01
MO Center= 5.1D-01, 5.3D-01, 1.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 8.759047 3 C py 223 -6.488387 8 C py
40 -5.924049 2 C px 39 -5.781411 2 C s
69 -5.135827 3 C px 68 5.036605 3 C s
127 4.854295 5 C px 130 4.646430 5 C s
155 4.451828 6 C s 283 4.460885 10 O s
Vector 146 Occ=0.000000D+00 E= 8.860970D-01
MO Center= -5.7D-02, 3.6D-01, -1.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.047179 3 C s 97 -8.780454 4 C s
225 -8.582250 8 C s 159 7.975319 6 C s
70 -6.565911 3 C py 99 -5.056121 4 C py
72 4.506863 3 C s 44 4.318598 2 C px
223 4.063342 8 C py 73 3.709171 3 C px
Vector 147 Occ=0.000000D+00 E= 9.045981D-01
MO Center= -5.5D-01, -3.0D-01, 8.0D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 -8.638280 5 C px 97 8.372775 4 C s
155 -7.155013 6 C s 159 4.826416 6 C s
225 -4.584312 8 C s 180 -4.546494 7 Cl s
15 3.278535 1 C px 43 -3.229487 2 C s
73 3.040353 3 C px 40 -3.020880 2 C px
Vector 148 Occ=0.000000D+00 E= 9.165920D-01
MO Center= -9.6D-01, -4.8D-01, 8.0D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 8.161066 7 Cl s 225 -6.874981 8 C s
39 -6.333937 2 C s 159 5.817724 6 C s
155 -5.328257 6 C s 72 4.270276 3 C s
41 3.940173 2 C py 126 3.855090 5 C s
70 3.693638 3 C py 14 3.506032 1 C s
Vector 149 Occ=0.000000D+00 E= 9.500498D-01
MO Center= 2.8D-01, 2.5D-01, 9.7D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.525930 4 C s 70 6.984126 3 C py
221 5.128777 8 C s 39 -4.738165 2 C s
128 4.116043 5 C py 180 4.048455 7 Cl s
127 -3.826638 5 C px 69 -3.026304 3 C px
254 -2.564177 9 O s 223 -2.542450 8 C py
Vector 150 Occ=0.000000D+00 E= 9.581317D-01
MO Center= 3.6D-01, 2.7D-01, -7.9D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.592424 4 C s 70 9.020742 3 C py
72 7.558442 3 C s 221 -6.172483 8 C s
283 5.948361 10 O s 130 -5.356488 5 C s
126 -5.135563 5 C s 10 -4.615816 1 C s
223 -4.503673 8 C py 68 -4.470983 3 C s
Vector 151 Occ=0.000000D+00 E= 9.828632D-01
MO Center= -7.5D-01, 5.5D-01, -1.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.966837 4 C s 39 -8.596257 2 C s
10 6.257669 1 C s 70 5.484386 3 C py
130 -5.450333 5 C s 155 -5.466670 6 C s
127 -4.844296 5 C px 99 4.634361 4 C py
12 -4.427248 1 C py 41 3.568398 2 C py
Vector 152 Occ=0.000000D+00 E= 9.878517D-01
MO Center= 5.5D-01, 6.2D-01, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.438242 2 C s 180 5.829405 7 Cl s
128 5.727470 5 C py 130 5.222906 5 C s
97 -4.388313 4 C s 222 -4.211718 8 C px
250 3.958881 9 O s 99 -3.720893 4 C py
225 3.553774 8 C s 72 -3.074116 3 C s
Vector 153 Occ=0.000000D+00 E= 1.005482D+00
MO Center= -1.1D-02, 5.8D-01, 2.0D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.833661 1 C s 39 -8.623919 2 C s
155 -8.237548 6 C s 97 5.287162 4 C s
68 4.976062 3 C s 14 4.869218 1 C s
12 -4.574235 1 C py 127 -4.563383 5 C px
130 -4.466073 5 C s 41 3.962321 2 C py
Vector 154 Occ=0.000000D+00 E= 1.015755D+00
MO Center= 1.1D+00, 9.0D-01, 1.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -3.865274 6 C s 69 3.771086 3 C px
128 3.466224 5 C py 283 -3.465059 10 O s
10 3.346549 1 C s 156 -3.007799 6 C px
159 2.973740 6 C s 180 2.474042 7 Cl s
126 2.460166 5 C s 73 2.294933 3 C px
Vector 155 Occ=0.000000D+00 E= 1.029397D+00
MO Center= -2.3D-01, 6.5D-01, -6.8D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.060834 1 C s 14 4.801011 1 C s
127 -3.898791 5 C px 97 3.763272 4 C s
132 -3.612474 5 C py 196 -3.508148 7 Cl s
155 -3.133064 6 C s 68 2.902187 3 C s
98 -2.906724 4 C px 12 -2.856290 1 C py
Vector 156 Occ=0.000000D+00 E= 1.046912D+00
MO Center= -3.7D-02, 5.8D-01, 1.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.500962 6 C s 221 6.801752 8 C s
69 -6.742446 3 C px 130 5.129630 5 C s
97 -4.781388 4 C s 156 4.283409 6 C px
10 -3.631555 1 C s 102 3.511012 4 C px
128 -3.461658 5 C py 98 2.792829 4 C px
Vector 157 Occ=0.000000D+00 E= 1.052642D+00
MO Center= -5.2D-02, 3.4D-01, -9.3D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 9.241379 8 C s 69 -8.049169 3 C px
155 5.354743 6 C s 97 -4.410484 4 C s
98 3.456638 4 C px 225 3.230528 8 C s
128 -3.201841 5 C py 222 -2.898851 8 C px
156 2.834722 6 C px 159 -2.839926 6 C s
Vector 158 Occ=0.000000D+00 E= 1.073034D+00
MO Center= 1.1D+00, 7.9D-01, 1.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 7.998299 10 O s 250 4.561861 9 O s
73 4.319590 3 C px 283 -4.337370 10 O s
221 -4.032683 8 C s 155 3.646517 6 C s
130 -3.155819 5 C s 14 3.054582 1 C s
126 -3.067021 5 C s 68 2.981388 3 C s
Vector 159 Occ=0.000000D+00 E= 1.076212D+00
MO Center= 1.5D+00, 7.8D-01, 3.6D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.688976 2 C s 72 12.473284 3 C s
10 -10.494850 1 C s 14 -8.352194 1 C s
155 8.337060 6 C s 68 -7.228930 3 C s
44 -5.855302 2 C px 41 -5.108314 2 C py
130 -4.370417 5 C s 126 -4.237562 5 C s
Vector 160 Occ=0.000000D+00 E= 1.083363D+00
MO Center= -1.4D-02, 1.3D+00, -3.1D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.070012 3 C s 225 -9.559344 8 C s
39 -8.270588 2 C s 159 7.395770 6 C s
70 6.331371 3 C py 130 -6.025721 5 C s
10 5.620535 1 C s 97 5.610918 4 C s
73 5.329309 3 C px 41 4.195557 2 C py
Vector 161 Occ=0.000000D+00 E= 1.097493D+00
MO Center= 1.2D+00, 8.3D-01, 1.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.511950 3 C s 130 -8.497123 5 C s
68 7.799096 3 C s 97 6.884279 4 C s
39 -6.073378 2 C s 70 5.070199 3 C py
102 -4.863230 4 C px 126 -4.485556 5 C s
127 -4.357421 5 C px 40 -4.300193 2 C px
Vector 162 Occ=0.000000D+00 E= 1.114200D+00
MO Center= 1.1D+00, 2.5D-01, -2.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 18.516700 6 C s 39 16.824914 2 C s
10 -14.423239 1 C s 72 14.471614 3 C s
130 -12.153170 5 C s 68 -12.088810 3 C s
225 -10.558673 8 C s 69 8.519799 3 C px
159 8.443568 6 C s 126 -7.825619 5 C s
Vector 163 Occ=0.000000D+00 E= 1.132024D+00
MO Center= 1.2D+00, 7.8D-01, -3.9D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -8.746735 8 C s 72 8.078218 3 C s
279 -7.325735 10 O s 130 -7.215581 5 C s
159 6.012248 6 C s 126 -5.659977 5 C s
10 -5.247286 1 C s 39 4.543465 2 C s
221 4.056971 8 C s 155 3.334198 6 C s
Vector 164 Occ=0.000000D+00 E= 1.140188D+00
MO Center= 1.1D+00, 5.2D-01, -2.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 17.374257 4 C s 126 -12.269385 5 C s
10 -11.103184 1 C s 68 -10.618055 3 C s
72 -8.853141 3 C s 155 7.830190 6 C s
99 5.308563 4 C py 98 -5.219223 4 C px
14 4.770754 1 C s 127 -4.694746 5 C px
Vector 165 Occ=0.000000D+00 E= 1.155126D+00
MO Center= 7.4D-01, 6.4D-01, 9.7D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -28.422436 4 C s 10 26.417578 1 C s
126 18.325891 5 C s 39 -17.876587 2 C s
68 17.827708 3 C s 155 -17.675389 6 C s
14 -12.151367 1 C s 69 -9.689450 3 C px
99 -9.468219 4 C py 12 -9.199232 1 C py
Vector 166 Occ=0.000000D+00 E= 1.162756D+00
MO Center= 4.6D-01, 4.8D-01, 1.9D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 33.395749 2 C s 97 30.909056 4 C s
155 30.389860 6 C s 68 -28.963347 3 C s
126 -27.733093 5 C s 10 -26.148622 1 C s
69 20.847015 3 C px 41 -14.330532 2 C py
99 13.909923 4 C py 156 13.294493 6 C px
Vector 167 Occ=0.000000D+00 E= 1.166620D+00
MO Center= 9.5D-01, 1.8D-02, -1.8D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.642913 3 C s 68 -9.162244 3 C s
126 -6.826694 5 C s 130 -6.755584 5 C s
155 6.209628 6 C s 221 4.975519 8 C s
157 -4.113014 6 C py 102 -3.725592 4 C px
14 -3.437921 1 C s 128 -3.367801 5 C py
Vector 168 Occ=0.000000D+00 E= 1.172601D+00
MO Center= 2.8D-01, 6.5D-01, 2.4D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 21.688888 5 C s 39 -17.649068 2 C s
68 14.423496 3 C s 97 -12.621494 4 C s
155 -10.399771 6 C s 10 9.820292 1 C s
98 9.412541 4 C px 127 6.790943 5 C px
156 -6.576517 6 C px 72 6.468063 3 C s
Vector 169 Occ=0.000000D+00 E= 1.192601D+00
MO Center= 3.8D-01, 1.2D-01, -1.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.862737 3 C s 130 -14.535768 5 C s
39 -9.845879 2 C s 221 -9.219430 8 C s
126 8.433442 5 C s 68 8.174142 3 C s
132 -5.350917 5 C py 225 -5.329665 8 C s
250 5.128076 9 O s 41 4.616231 2 C py
Vector 170 Occ=0.000000D+00 E= 1.204173D+00
MO Center= 7.0D-01, 8.0D-01, -1.5D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.165231 3 C s 10 15.136559 1 C s
155 -14.760239 6 C s 221 -11.274698 8 C s
222 7.834026 8 C px 159 6.504850 6 C s
43 -6.400590 2 C s 73 6.373009 3 C px
156 -6.362064 6 C px 69 6.045449 3 C px
Vector 171 Occ=0.000000D+00 E= 1.229050D+00
MO Center= 5.1D-01, 8.7D-01, -9.2D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.139328 3 C s 14 -11.747611 1 C s
225 -10.817792 8 C s 131 -7.403566 5 C px
130 -6.812311 5 C s 10 6.556790 1 C s
159 5.925135 6 C s 221 -4.988485 8 C s
68 -4.283370 3 C s 250 -4.117271 9 O s
Vector 172 Occ=0.000000D+00 E= 1.238579D+00
MO Center= 1.5D+00, 2.2D-01, -1.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.036943 3 C s 126 10.869679 5 C s
155 -9.139273 6 C s 10 7.810494 1 C s
14 -7.809245 1 C s 69 -6.997400 3 C px
130 -6.265915 5 C s 44 -5.674417 2 C px
97 -5.692171 4 C s 98 5.384616 4 C px
Vector 173 Occ=0.000000D+00 E= 1.248929D+00
MO Center= 3.1D-01, 5.8D-01, -1.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.118346 3 C s 130 -10.158852 5 C s
126 9.682353 5 C s 221 -8.203030 8 C s
11 5.898214 1 C px 157 4.867661 6 C py
40 4.545487 2 C px 15 -4.245083 1 C px
43 4.122561 2 C s 98 4.073491 4 C px
Vector 174 Occ=0.000000D+00 E= 1.272934D+00
MO Center= -4.1D-01, 9.5D-01, 1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.606993 3 C s 159 10.676335 6 C s
11 -10.104072 1 C px 40 -9.415198 2 C px
225 -9.083889 8 C s 39 8.454187 2 C s
43 -8.481506 2 C s 15 7.692940 1 C px
130 7.084732 5 C s 155 -6.406817 6 C s
Vector 175 Occ=0.000000D+00 E= 1.286621D+00
MO Center= -4.5D-01, 7.6D-01, 1.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -9.295920 8 C s 39 8.492432 2 C s
10 -7.505404 1 C s 225 -6.792000 8 C s
69 6.432526 3 C px 159 6.460762 6 C s
126 6.314123 5 C s 14 4.797797 1 C s
73 4.264101 3 C px 222 4.184792 8 C px
Vector 176 Occ=0.000000D+00 E= 1.292482D+00
MO Center= -6.8D-01, 5.3D-01, -2.8D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.505895 3 C s 130 -11.552607 5 C s
126 11.169734 5 C s 225 -8.328903 8 C s
68 -4.768410 3 C s 159 4.696902 6 C s
97 -4.429469 4 C s 155 -3.813391 6 C s
102 -3.298377 4 C px 122 -3.181705 5 C s
Vector 177 Occ=0.000000D+00 E= 1.304722D+00
MO Center= 3.9D-01, 6.1D-01, -1.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.094875 3 C s 155 -9.785180 6 C s
221 -9.153858 8 C s 68 -8.328911 3 C s
159 7.350744 6 C s 225 -6.996040 8 C s
39 6.636344 2 C s 130 -6.508803 5 C s
14 -6.370758 1 C s 250 5.994942 9 O s
Vector 178 Occ=0.000000D+00 E= 1.317093D+00
MO Center= -7.7D-01, 1.1D+00, 3.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 14.494220 1 C s 14 -10.276121 1 C s
72 7.459410 3 C s 157 -6.881776 6 C py
97 -4.885678 4 C s 221 -4.682296 8 C s
126 -4.636271 5 C s 12 -4.418453 1 C py
130 3.968249 5 C s 127 3.849521 5 C px
Vector 179 Occ=0.000000D+00 E= 1.333745D+00
MO Center= -3.5D-01, 7.3D-01, 1.7D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 14.623682 3 C s 72 -9.142580 3 C s
10 -8.544523 1 C s 14 6.767987 1 C s
225 5.185280 8 C s 157 5.126335 6 C py
126 5.000827 5 C s 99 -4.492117 4 C py
159 -4.390080 6 C s 97 -4.171621 4 C s
Vector 180 Occ=0.000000D+00 E= 1.341510D+00
MO Center= -7.1D-01, 1.2D-01, -1.4D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.429640 4 C s 126 -10.692642 5 C s
132 -5.216880 5 C py 196 -5.099205 7 Cl s
68 4.596231 3 C s 98 -4.389413 4 C px
127 -4.313683 5 C px 72 3.997495 3 C s
128 -3.733102 5 C py 39 -3.695656 2 C s
Vector 181 Occ=0.000000D+00 E= 1.348042D+00
MO Center= -3.5D-01, 3.6D-01, 1.1D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.407623 4 C s 132 -6.274620 5 C py
196 -5.846894 7 Cl s 68 -3.769232 3 C s
72 3.383625 3 C s 73 3.236080 3 C px
99 3.126922 4 C py 225 -2.904597 8 C s
16 -2.839541 1 C py 131 -2.622964 5 C px
Vector 182 Occ=0.000000D+00 E= 1.351530D+00
MO Center= -4.1D-01, 3.7D-01, 8.9D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 19.094449 5 C s 225 -8.249754 8 C s
72 7.889938 3 C s 97 -7.518248 4 C s
68 -6.740381 3 C s 39 5.326046 2 C s
98 5.111815 4 C px 127 4.773103 5 C px
132 -4.426319 5 C py 130 -4.348792 5 C s
Vector 183 Occ=0.000000D+00 E= 1.367200D+00
MO Center= -2.1D-01, 5.6D-01, 8.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.640982 4 C s 68 -8.207540 3 C s
225 -6.917990 8 C s 159 5.526681 6 C s
127 -4.815816 5 C px 155 -4.714812 6 C s
10 4.381578 1 C s 43 -3.933309 2 C s
73 3.734057 3 C px 126 -3.686153 5 C s
Vector 184 Occ=0.000000D+00 E= 1.388004D+00
MO Center= -1.7D-01, 5.4D-01, -1.5D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -11.322866 3 C s 39 11.191538 2 C s
155 10.223353 6 C s 14 8.860319 1 C s
126 -6.898745 5 C s 221 6.016214 8 C s
69 4.962844 3 C px 103 4.612272 4 C py
97 4.315551 4 C s 72 -4.040136 3 C s
Vector 185 Occ=0.000000D+00 E= 1.395057D+00
MO Center= -4.1D-01, 9.8D-01, -8.4D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 16.462304 4 C s 39 -11.326402 2 C s
155 -9.091439 6 C s 68 -8.517883 3 C s
10 7.373067 1 C s 127 -6.006518 5 C px
221 6.014872 8 C s 69 5.243055 3 C px
11 4.842067 1 C px 15 4.790426 1 C px
Vector 186 Occ=0.000000D+00 E= 1.415755D+00
MO Center= 5.8D-01, 7.2D-01, 1.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 9.701474 2 C px 11 9.249783 1 C px
39 -8.849570 2 C s 70 -8.250704 3 C py
157 8.267956 6 C py 127 -7.967515 5 C px
10 6.815963 1 C s 98 -6.348812 4 C px
221 -5.968701 8 C s 68 5.644070 3 C s
Vector 187 Occ=0.000000D+00 E= 1.424764D+00
MO Center= -3.9D-01, 1.2D+00, 1.5D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 24.047932 6 C s 126 -18.734005 5 C s
10 -16.700072 1 C s 130 12.548365 5 C s
68 -11.952152 3 C s 72 -10.918409 3 C s
97 10.847949 4 C s 156 6.152219 6 C px
12 6.031210 1 C py 225 6.051019 8 C s
Vector 188 Occ=0.000000D+00 E= 1.446209D+00
MO Center= -2.5D-01, 6.6D-01, 1.6D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -20.307478 3 C s 39 19.076954 2 C s
97 17.434691 4 C s 10 -12.988998 1 C s
72 12.879925 3 C s 126 -12.391853 5 C s
130 -8.173580 5 C s 221 7.343949 8 C s
159 6.219020 6 C s 225 -5.894891 8 C s
Vector 189 Occ=0.000000D+00 E= 1.458409D+00
MO Center= 6.4D-01, 4.2D-01, 3.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 20.328764 3 C py 39 -16.194378 2 C s
97 12.880327 4 C s 99 10.312891 4 C py
126 -8.493655 5 C s 41 8.142328 2 C py
40 -8.067471 2 C px 98 8.028542 4 C px
157 -7.706281 6 C py 155 6.881311 6 C s
Vector 190 Occ=0.000000D+00 E= 1.474938D+00
MO Center= 8.9D-01, 4.8D-01, -1.9D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.110109 3 C s 225 -10.001438 8 C s
155 -8.242653 6 C s 159 6.858734 6 C s
130 -6.107961 5 C s 68 -5.758757 3 C s
221 -5.484404 8 C s 43 -4.807293 2 C s
250 -4.376322 9 O s 235 4.237760 8 C dxx
Vector 191 Occ=0.000000D+00 E= 1.504751D+00
MO Center= 3.5D-02, 4.2D-01, 2.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -21.217427 4 C s 68 20.469307 3 C s
126 18.575909 5 C s 39 -17.318020 2 C s
155 -16.541591 6 C s 10 16.413525 1 C s
14 4.838869 1 C s 156 -4.139569 6 C px
128 4.071115 5 C py 196 -3.713611 7 Cl s
Vector 192 Occ=0.000000D+00 E= 1.519081D+00
MO Center= -4.3D-01, 5.8D-01, -1.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -11.121513 6 C s 10 10.994538 1 C s
39 -10.623663 2 C s 126 8.385105 5 C s
97 -8.321786 4 C s 68 7.617426 3 C s
72 7.211513 3 C s 14 -4.404378 1 C s
98 4.381092 4 C px 127 3.628884 5 C px
Vector 193 Occ=0.000000D+00 E= 1.528267D+00
MO Center= -9.2D-01, 9.8D-01, 1.3D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.226975 1 C s 97 -13.752482 4 C s
130 -11.751359 5 C s 72 -11.241212 3 C s
10 -9.705074 1 C s 16 -9.286147 1 C py
103 7.651395 4 C py 74 -7.417689 3 C py
132 -7.038793 5 C py 68 6.587542 3 C s
Vector 194 Occ=0.000000D+00 E= 1.580389D+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
----- ------------ --------------- ----- ------------ ---------------
68 12.223147 3 C s 39 -10.306561 2 C s
14 -8.125984 1 C s 10 7.322990 1 C s
126 5.985630 5 C s 130 5.944462 5 C s
221 -5.555238 8 C s 97 -5.227986 4 C s
99 -4.661943 4 C py 155 -3.826160 6 C s
Vector 195 Occ=0.000000D+00 E= 1.593539D+00
MO Center= 1.1D+00, 1.1D+00, 1.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 8.130702 8 C s 72 -5.824199 3 C s
68 -5.326259 3 C s 130 5.129861 5 C s
283 -4.889177 10 O s 225 4.021537 8 C s
69 3.864367 3 C px 235 -3.730835 8 C dxx
217 -3.617737 8 C s 39 3.537185 2 C s
Vector 196 Occ=0.000000D+00 E= 1.651261D+00
MO Center= 3.3D-01, 5.9D-01, -2.9D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.243906 3 C s 130 -10.328659 5 C s
225 -5.667341 8 C s 70 5.247174 3 C py
160 5.027629 6 C px 45 4.519954 2 C py
102 -3.518062 4 C px 159 3.326819 6 C s
97 3.152122 4 C s 99 2.919161 4 C py
Vector 197 Occ=0.000000D+00 E= 1.659858D+00
MO Center= 5.9D-01, 9.8D-01, -6.1D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.971125 2 C s 10 -6.541505 1 C s
68 -6.001822 3 C s 69 3.832173 3 C px
72 -3.696458 3 C s 155 3.354874 6 C s
41 -3.268901 2 C py 97 3.215259 4 C s
126 -3.081272 5 C s 86 2.430487 3 C dyz
Vector 198 Occ=0.000000D+00 E= 1.671790D+00
MO Center= 5.2D-01, 4.5D-01, -6.6D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.185167 3 C s 130 -10.258739 5 C s
221 -4.415768 8 C s 70 -4.382819 3 C py
40 4.300551 2 C px 45 4.006388 2 C py
98 -3.875275 4 C px 157 3.429961 6 C py
180 3.366748 7 Cl s 15 -3.137509 1 C px
Vector 199 Occ=0.000000D+00 E= 1.696655D+00
MO Center= -3.1D-01, 1.9D-01, -9.7D-05, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.714397 3 C s 14 -9.175118 1 C s
155 -6.866195 6 C s 68 6.449920 3 C s
103 -4.983919 4 C py 225 -4.497761 8 C s
99 -4.443796 4 C py 126 4.235433 5 C s
131 -3.928705 5 C px 161 3.930946 6 C py
Vector 200 Occ=0.000000D+00 E= 1.755323D+00
MO Center= 1.2D+00, 9.5D-01, 1.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.916551 2 C s 68 -6.491174 3 C s
10 -4.520040 1 C s 155 4.470088 6 C s
72 3.564636 3 C s 97 3.530252 4 C s
196 -3.509958 7 Cl s 126 -3.266595 5 C s
41 -2.914282 2 C py 83 2.912208 3 C dxy
Vector 201 Occ=0.000000D+00 E= 1.792975D+00
MO Center= -1.5D+00, -1.7D+00, 3.0D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -14.726332 7 Cl s 180 14.560510 7 Cl s
97 8.882972 4 C s 155 7.718514 6 C s
132 -7.355339 5 C py 126 -7.156189 5 C s
43 5.911648 2 C s 209 -4.921967 7 Cl dyy
206 -4.595229 7 Cl dxx 211 -4.556086 7 Cl dzz
Vector 202 Occ=0.000000D+00 E= 1.827382D+00
MO Center= -3.7D-01, -9.6D-02, 7.5D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.837492 3 C s 14 -3.768656 1 C s
68 -3.635220 3 C s 170 -3.377579 6 C dxy
97 2.927503 4 C s 141 2.716612 5 C dxy
112 2.682738 4 C dxy 127 -2.469434 5 C px
69 2.110070 3 C px 40 2.045132 2 C px
Vector 203 Occ=0.000000D+00 E= 1.868431D+00
MO Center= 2.3D+00, 1.7D-01, -1.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 2.933834 8 C dxx 180 2.598765 7 Cl s
250 -2.561086 9 O s 14 2.200373 1 C s
217 2.177941 8 C s 238 2.103473 8 C dyy
82 -2.069275 3 C dxx 155 2.078747 6 C s
127 2.026233 5 C px 97 -1.783337 4 C s
Vector 204 Occ=0.000000D+00 E= 1.912217D+00
MO Center= 7.8D-02, 5.1D-01, 4.8D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.497574 3 C py 10 5.100698 1 C s
155 -4.646653 6 C s 39 -3.839507 2 C s
97 3.739090 4 C s 12 -3.566696 1 C py
157 -3.472566 6 C py 83 3.366104 3 C dxy
99 2.674705 4 C py 170 2.575245 6 C dxy
Vector 205 Occ=0.000000D+00 E= 1.959515D+00
MO Center= -4.2D-01, 8.2D-01, 4.1D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.178459 2 C s 27 -3.821796 1 C dyy
320 -3.639514 13 H s 10 -3.274751 1 C s
114 3.281988 4 C dyy 225 3.287685 8 C s
169 3.266213 6 C dxx 159 -3.138798 6 C s
11 -3.122883 1 C px 330 -3.068915 14 H s
Vector 206 Occ=0.000000D+00 E= 1.976075D+00
MO Center= -4.9D-01, 4.1D-01, -1.0D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 5.587973 7 Cl s 25 5.006789 1 C dxy
10 4.779901 1 C s 54 4.681699 2 C dxy
14 4.406601 1 C s 180 -4.369428 7 Cl s
72 -4.160143 3 C s 39 -3.456048 2 C s
170 3.179531 6 C dxy 131 2.550154 5 C px
Vector 207 Occ=0.000000D+00 E= 1.987796D+00
MO Center= -7.5D-01, 1.1D-01, -1.3D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.251665 1 C s 196 -5.965236 7 Cl s
155 -5.360363 6 C s 97 -5.333109 4 C s
320 5.176412 13 H s 126 5.026866 5 C s
180 4.963103 7 Cl s 169 -4.748595 6 C dxx
72 4.458661 3 C s 112 4.250982 4 C dxy
Vector 208 Occ=0.000000D+00 E= 2.021447D+00
MO Center= 3.7D-01, -2.5D-02, -4.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 4.427572 5 C dxy 112 4.127888 4 C dxy
72 3.319051 3 C s 111 -3.177052 4 C dxx
320 3.178022 13 H s 85 3.071628 3 C dyy
169 -2.836682 6 C dxx 330 2.795847 14 H s
68 2.631938 3 C s 25 -2.554802 1 C dxy
Vector 209 Occ=0.000000D+00 E= 2.032906D+00
MO Center= 1.7D+00, 7.7D-01, 5.2D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.091955 3 C s 97 -4.199500 4 C s
196 -3.652270 7 Cl s 126 3.355107 5 C s
180 3.330635 7 Cl s 155 -2.769467 6 C s
128 2.605419 5 C py 225 2.451185 8 C s
159 -2.364792 6 C s 43 2.226558 2 C s
Vector 210 Occ=0.000000D+00 E= 2.102241D+00
MO Center= -3.1D-01, 2.6D-01, 7.6D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.414844 5 C s 155 -7.615575 6 C s
10 7.451129 1 C s 97 -6.252803 4 C s
39 -5.871112 2 C s 141 -5.816280 5 C dxy
72 5.443958 3 C s 35 -5.147986 2 C s
156 -5.152949 6 C px 330 -4.880986 14 H s
Vector 211 Occ=0.000000D+00 E= 2.149775D+00
MO Center= 1.4D+00, 6.4D-01, 1.1D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.335693 3 C s 54 5.022867 2 C dxy
82 -4.498559 3 C dxx 310 -4.461251 12 H s
39 -4.079404 2 C s 112 -4.089024 4 C dxy
221 -3.568043 8 C s 320 -3.357722 13 H s
25 3.272030 1 C dxy 56 3.206954 2 C dyy
Vector 212 Occ=0.000000D+00 E= 2.204834D+00
MO Center= 6.7D-01, 4.7D-01, -6.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.725663 3 C s 112 6.254023 4 C dxy
85 -5.585401 3 C dyy 6 -4.904913 1 C s
53 4.316907 2 C dxx 151 4.223363 6 C s
225 -4.061717 8 C s 39 3.981884 2 C s
320 3.937168 13 H s 172 3.907681 6 C dyy
Vector 213 Occ=0.000000D+00 E= 2.255168D+00
MO Center= -1.2D-01, 7.6D-01, 3.6D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 11.259644 1 C dxy 300 10.985953 11 H s
10 9.285590 1 C s 54 8.315254 2 C dxy
310 -8.120815 12 H s 27 -7.617156 1 C dyy
169 7.322339 6 C dxx 330 -7.177771 14 H s
39 -6.982871 2 C s 6 -6.315324 1 C s
Vector 214 Occ=0.000000D+00 E= 2.261296D+00
MO Center= -2.0D+00, -2.3D+00, 2.2D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -2.121707 7 Cl pz 189 1.935912 7 Cl pz
195 1.244144 7 Cl pz 72 0.851300 3 C s
183 -0.755080 7 Cl pz 130 -0.552157 5 C s
199 -0.550972 7 Cl pz 225 -0.519089 8 C s
221 -0.449524 8 C s 279 -0.448197 10 O s
Vector 215 Occ=0.000000D+00 E= 2.289158D+00
MO Center= 2.3D+00, 1.6D+00, 3.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 7.320495 15 H s 279 -4.646422 10 O s
68 -4.258457 3 C s 69 -3.792957 3 C px
222 -3.772599 8 C px 281 -3.628353 10 O py
280 3.260379 10 O px 14 -2.765832 1 C s
73 -2.242605 3 C px 64 2.214549 3 C s
Vector 216 Occ=0.000000D+00 E= 2.347028D+00
MO Center= -1.7D+00, -2.0D+00, 6.8D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 3.192133 10 O s 202 1.619547 7 Cl dxz
72 1.527129 3 C s 25 -1.266804 1 C dxy
310 1.242627 12 H s 280 -1.235964 10 O px
54 -1.126008 2 C dxy 300 -1.127264 11 H s
82 1.099252 3 C dxx 208 -1.068214 7 Cl dxz
Vector 217 Occ=0.000000D+00 E= 2.362568D+00
MO Center= 8.6D-01, 1.8D-01, 6.3D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 10.117870 10 O s 25 -4.258761 1 C dxy
300 -4.001524 11 H s 310 3.966959 12 H s
280 -3.763688 10 O px 54 -3.580458 2 C dxy
217 -3.450963 8 C s 56 -3.229977 2 C dyy
223 -3.206443 8 C py 82 3.167449 3 C dxx
Vector 218 Occ=0.000000D+00 E= 2.393580D+00
MO Center= -2.4D-01, -9.3D-01, 4.6D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 6.858856 10 O s 39 4.210432 2 C s
10 -3.949649 1 C s 310 3.962343 12 H s
56 -3.912232 2 C dyy 236 -3.212932 8 C dxy
14 2.858152 1 C s 35 -2.850278 2 C s
82 2.714476 3 C dxx 54 -2.635824 2 C dxy
Vector 219 Occ=0.000000D+00 E= 2.414817D+00
MO Center= -1.6D+00, -1.9D+00, 6.8D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -5.457313 5 C s 72 5.045530 3 C s
126 -4.622268 5 C s 39 3.110719 2 C s
98 -2.537174 4 C px 236 -2.111567 8 C dxy
102 -1.919465 4 C px 70 -1.898709 3 C py
169 -1.866904 6 C dxx 56 -1.824016 2 C dyy
Vector 220 Occ=0.000000D+00 E= 2.454364D+00
MO Center= 3.1D-01, -9.9D-02, 1.1D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
236 5.814245 8 C dxy 83 5.633273 3 C dxy
10 5.381541 1 C s 300 5.109778 11 H s
25 5.024554 1 C dxy 310 -4.713014 12 H s
56 4.680186 2 C dyy 39 -4.640237 2 C s
35 3.771049 2 C s 27 -3.679829 1 C dyy
Vector 221 Occ=0.000000D+00 E= 2.479806D+00
MO Center= -2.0D+00, -2.3D+00, 1.3D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 1.720402 7 Cl dyz 210 -1.516262 7 Cl dyz
202 0.830061 7 Cl dxz 208 -0.732146 7 Cl dxz
144 -0.610964 5 C dyz 225 0.558721 8 C s
72 -0.552496 3 C s 129 0.478234 5 C pz
159 -0.465820 6 C s 236 0.437090 8 C dxy
Vector 222 Occ=0.000000D+00 E= 2.569903D+00
MO Center= 2.6D+00, -1.5D-01, -3.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 11.681152 9 O s 217 -4.717761 8 C s
223 4.381589 8 C py 252 4.160900 9 O py
39 3.940362 2 C s 225 3.814855 8 C s
251 -3.396781 9 O px 283 -3.132345 10 O s
238 -3.027121 8 C dyy 222 -2.755353 8 C px
Vector 223 Occ=0.000000D+00 E= 2.576441D+00
MO Center= 2.2D+00, 8.8D-01, 1.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.274438 3 C s 14 -4.703807 1 C s
130 -4.221214 5 C s 44 -3.540803 2 C px
221 -3.212503 8 C s 102 -2.349391 4 C px
340 -2.341746 15 H s 196 -2.120171 7 Cl s
131 -1.978458 5 C px 238 1.982751 8 C dyy
Vector 224 Occ=0.000000D+00 E= 2.609661D+00
MO Center= -8.4D-01, 1.1D-01, -1.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.095412 4 C s 126 -3.035145 5 C s
68 -2.075753 3 C s 72 -1.999680 3 C s
250 1.671677 9 O s 10 -1.573811 1 C s
39 1.565400 2 C s 180 1.417625 7 Cl s
196 1.220495 7 Cl s 169 -1.044754 6 C dxx
Vector 225 Occ=0.000000D+00 E= 2.622267D+00
MO Center= -1.5D+00, -1.7D+00, 9.8D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.270293 5 C s 155 -7.285923 6 C s
10 5.684799 1 C s 180 -4.225148 7 Cl s
39 -4.145216 2 C s 97 -3.941333 4 C s
68 3.921469 3 C s 169 3.686535 6 C dxx
330 -3.401363 14 H s 320 -2.740445 13 H s
Vector 226 Occ=0.000000D+00 E= 2.641695D+00
MO Center= -1.5D+00, -1.8D+00, 5.2D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.816128 4 C s 155 -5.897259 6 C s
127 -5.512932 5 C px 39 -3.455668 2 C s
70 3.275879 3 C py 10 3.202354 1 C s
98 -2.504480 4 C px 126 -2.400606 5 C s
112 2.355040 4 C dxy 223 -2.063003 8 C py
Vector 227 Occ=0.000000D+00 E= 2.718368D+00
MO Center= 1.9D+00, 1.4D+00, 2.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.666719 4 C s 279 -2.381495 10 O s
225 2.224741 8 C s 14 -2.199427 1 C s
159 -2.096938 6 C s 44 -2.036995 2 C px
68 -1.849901 3 C s 126 -1.825279 5 C s
235 1.702803 8 C dxx 222 -1.571846 8 C px
Vector 228 Occ=0.000000D+00 E= 2.770063D+00
MO Center= -1.3D+00, 5.3D-01, 1.5D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.235786 1 C pz 125 -1.177738 5 C pz
5 -0.915133 1 C pz 121 0.854715 5 C pz
221 0.795714 8 C s 72 -0.780258 3 C s
173 -0.740333 6 C dyz 133 -0.585899 5 C pz
39 -0.511631 2 C s 129 0.500996 5 C pz
Vector 229 Occ=0.000000D+00 E= 2.788319D+00
MO Center= -1.2D+00, 4.7D-01, 1.4D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.127990 1 C s 154 -1.355844 6 C pz
72 -1.225684 3 C s 150 0.986089 6 C pz
69 0.864950 3 C px 44 0.854916 2 C px
279 0.847996 10 O s 300 0.838331 11 H s
39 0.796856 2 C s 40 -0.790782 2 C px
Vector 230 Occ=0.000000D+00 E= 2.809401D+00
MO Center= -7.0D-01, 5.5D-01, 6.8D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.659051 11 H s 14 3.272271 1 C s
69 2.935447 3 C px 27 -2.480382 1 C dyy
25 2.456716 1 C dxy 130 -2.287836 5 C s
159 2.133883 6 C s 6 -2.088665 1 C s
141 -1.970140 5 C dxy 225 -1.974117 8 C s
Vector 231 Occ=0.000000D+00 E= 2.840664D+00
MO Center= -1.0D-01, 6.5D-01, 1.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 2.403209 11 H s 320 -2.092818 13 H s
159 2.072143 6 C s 69 2.011718 3 C px
97 1.957256 4 C s 112 -1.963532 4 C dxy
221 -1.877812 8 C s 83 -1.668708 3 C dxy
16 1.619599 1 C py 114 1.627684 4 C dyy
Vector 232 Occ=0.000000D+00 E= 2.865230D+00
MO Center= 2.7D-01, 5.8D-01, -2.4D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.161559 3 C s 14 -2.653870 1 C s
97 1.567488 4 C s 221 -1.525885 8 C s
283 1.313206 10 O s 127 -1.207704 5 C px
300 1.038551 11 H s 126 -1.022976 5 C s
320 -1.011081 13 H s 96 0.988752 4 C pz
Vector 233 Occ=0.000000D+00 E= 2.889755D+00
MO Center= -1.3D-01, 1.6D-01, -2.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 2.354077 5 C dxy 310 2.282083 12 H s
180 -2.202196 7 Cl s 191 -1.886816 7 Cl py
169 -1.830338 6 C dxx 143 1.775747 5 C dyy
41 -1.617367 2 C py 330 1.622467 14 H s
128 -1.311666 5 C py 127 -1.226032 5 C px
Vector 234 Occ=0.000000D+00 E= 2.902172D+00
MO Center= 1.8D-01, 1.8D-01, -1.6D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.711103 5 C s 14 -2.951229 1 C s
141 -2.286947 5 C dxy 132 1.865135 5 C py
180 1.854793 7 Cl s 310 -1.782614 12 H s
191 1.695393 7 Cl py 169 1.626921 6 C dxx
161 1.601134 6 C py 43 -1.510792 2 C s
Vector 235 Occ=0.000000D+00 E= 2.991856D+00
MO Center= -9.7D-01, 6.8D-01, 2.0D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 5.381365 14 H s 155 5.045422 6 C s
156 4.649363 6 C px 68 3.909904 3 C s
39 -3.649308 2 C s 69 -3.582702 3 C px
41 3.551955 2 C py 169 -2.946284 6 C dxx
310 -2.871724 12 H s 97 -2.812864 4 C s
Vector 236 Occ=0.000000D+00 E= 3.004992D+00
MO Center= -3.4D-01, -1.3D-01, -2.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.654133 4 C s 320 4.348594 13 H s
99 4.233635 4 C py 10 3.710796 1 C s
39 -3.608140 2 C s 126 -3.503344 5 C s
98 -3.141067 4 C px 310 -2.940018 12 H s
93 -2.920246 4 C s 128 -2.853962 5 C py
Vector 237 Occ=0.000000D+00 E= 3.028937D+00
MO Center= -3.6D-01, 4.2D-01, -8.0D-04, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 3.865213 8 C s 130 3.645377 5 C s
72 -3.463479 3 C s 159 -3.353937 6 C s
10 -3.330585 1 C s 73 -2.769631 3 C px
97 -2.664254 4 C s 102 2.397341 4 C px
320 -2.380757 13 H s 14 -2.319882 1 C s
Vector 238 Occ=0.000000D+00 E= 3.048206D+00
MO Center= -4.1D-01, 4.9D-01, 8.8D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -1.607737 10 O s 225 1.584283 8 C s
130 1.573541 5 C s 10 1.563497 1 C s
72 -1.321061 3 C s 221 1.203910 8 C s
320 1.177065 13 H s 155 -1.098321 6 C s
97 1.022766 4 C s 236 0.975441 8 C dxy
Vector 239 Occ=0.000000D+00 E= 3.087558D+00
MO Center= -3.4D-01, 6.2D-01, 5.0D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.750696 6 C s 126 -1.364987 5 C s
68 1.177616 3 C s 156 1.139964 6 C px
10 -1.130012 1 C s 330 1.133565 14 H s
128 -0.952212 5 C py 320 0.945549 13 H s
14 -0.847893 1 C s 11 -0.832258 1 C px
Vector 240 Occ=0.000000D+00 E= 3.123768D+00
MO Center= -6.5D-01, 5.5D-01, 6.4D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 -0.930635 3 C pz 125 -0.914649 5 C pz
38 0.852691 2 C pz 154 0.837177 6 C pz
28 0.800849 1 C dyz 9 -0.764725 1 C pz
96 0.702831 4 C pz 84 0.673878 3 C dxz
57 -0.645096 2 C dyz 171 0.640453 6 C dxz
Vector 241 Occ=0.000000D+00 E= 3.146268D+00
MO Center= 8.5D-01, 6.9D-01, 7.2D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 5.942868 10 O s 126 4.401300 5 C s
39 -4.275395 2 C s 225 3.393585 8 C s
97 -3.195466 4 C s 283 -3.106660 10 O s
68 2.564240 3 C s 10 2.376941 1 C s
159 -2.346635 6 C s 320 -2.334490 13 H s
Vector 242 Occ=0.000000D+00 E= 3.169695D+00
MO Center= 1.8D+00, 5.6D-02, -3.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 8.225063 9 O s 97 -5.782767 4 C s
225 2.930929 8 C s 68 2.892230 3 C s
126 2.839506 5 C s 69 -2.772827 3 C px
279 -2.747984 10 O s 254 -2.657647 9 O s
159 -2.461761 6 C s 267 -2.348800 9 O dyy
Vector 243 Occ=0.000000D+00 E= 3.197168D+00
MO Center= -3.0D-01, 2.8D-01, -1.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.082326 5 C s 97 -3.796073 4 C s
69 -3.032621 3 C px 250 -2.947088 9 O s
99 -2.773121 4 C py 10 2.635226 1 C s
300 -2.607817 11 H s 221 2.505917 8 C s
68 2.211995 3 C s 56 -2.032356 2 C dyy
Vector 244 Occ=0.000000D+00 E= 3.210230D+00
MO Center= 5.6D-01, 6.1D-01, 4.3D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.316260 4 C s 72 -3.909435 3 C s
10 -3.576083 1 C s 279 3.214245 10 O s
225 3.021100 8 C s 39 2.734744 2 C s
283 -2.433252 10 O s 155 2.278717 6 C s
127 -2.154318 5 C px 159 -2.152557 6 C s
Vector 245 Occ=0.000000D+00 E= 3.222137D+00
MO Center= -5.2D-03, 2.6D-01, -3.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.214765 6 C s 130 -4.595097 5 C s
39 4.076284 2 C s 68 -3.265048 3 C s
10 -3.228140 1 C s 72 3.231443 3 C s
97 3.092999 4 C s 250 -2.443634 9 O s
132 -2.407705 5 C py 69 2.049520 3 C px
Vector 246 Occ=0.000000D+00 E= 3.259563D+00
MO Center= -2.8D-04, 5.6D-01, -6.2D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.989713 5 C s 72 -2.688924 3 C s
225 2.444293 8 C s 97 -2.157780 4 C s
10 1.926068 1 C s 159 -1.689547 6 C s
14 -1.578638 1 C s 126 -1.441190 5 C s
279 1.365987 10 O s 157 -1.136204 6 C py
Vector 247 Occ=0.000000D+00 E= 3.286746D+00
MO Center= -1.1D-01, 8.4D-01, 1.9D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.449923 3 C s 10 2.772894 1 C s
97 -2.607597 4 C s 279 1.989972 10 O s
130 1.892779 5 C s 126 -1.670398 5 C s
155 -1.432518 6 C s 310 -1.277985 12 H s
99 -1.223557 4 C py 41 1.199238 2 C py
Vector 248 Occ=0.000000D+00 E= 3.296622D+00
MO Center= -1.7D-01, 2.7D-01, -3.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.325712 1 C s 126 -2.100524 5 C s
279 1.806270 10 O s 130 1.658930 5 C s
97 -1.492336 4 C s 157 -1.409354 6 C py
72 -1.373163 3 C s 250 -1.348797 9 O s
310 -1.139004 12 H s 68 1.004618 3 C s
Vector 249 Occ=0.000000D+00 E= 3.316831D+00
MO Center= -2.5D-01, 4.6D-01, -2.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.103812 1 C s 97 -2.879892 4 C s
68 2.761600 3 C s 72 2.041731 3 C s
221 -1.816187 8 C s 250 -1.812013 9 O s
16 1.625928 1 C py 43 -1.532131 2 C s
225 -1.502430 8 C s 14 -1.429401 1 C s
Vector 250 Occ=0.000000D+00 E= 3.335316D+00
MO Center= -7.1D-01, 5.5D-01, 2.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.651843 4 C s 10 -3.219560 1 C s
39 -2.958390 2 C s 70 2.625858 3 C py
14 2.153405 1 C s 16 -1.832968 1 C py
279 1.554803 10 O s 40 -1.522880 2 C px
170 -1.490810 6 C dxy 127 -1.455877 5 C px
Vector 251 Occ=0.000000D+00 E= 3.341363D+00
MO Center= -7.4D-01, 7.4D-01, 3.2D-04, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -5.984421 3 C s 10 5.865656 1 C s
97 -5.696691 4 C s 130 5.674595 5 C s
155 -4.516293 6 C s 68 3.094628 3 C s
156 -2.948007 6 C px 15 2.504246 1 C px
128 2.278212 5 C py 70 -2.194240 3 C py
Vector 252 Occ=0.000000D+00 E= 3.350968D+00
MO Center= -4.0D-01, 5.3D-01, -9.6D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.379822 1 C s 39 -6.176981 2 C s
72 4.566478 3 C s 68 -4.435731 3 C s
126 4.418132 5 C s 97 -3.975121 4 C s
330 -3.143184 14 H s 11 2.903138 1 C px
40 2.370671 2 C px 6 -2.288905 1 C s
Vector 253 Occ=0.000000D+00 E= 3.367568D+00
MO Center= 2.1D-01, 5.9D-01, -1.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.446399 2 C s 68 -7.304202 3 C s
155 6.184571 6 C s 10 -5.653715 1 C s
72 -5.599950 3 C s 126 -4.234409 5 C s
41 -3.298263 2 C py 97 3.223759 4 C s
12 2.825455 1 C py 99 2.651835 4 C py
Vector 254 Occ=0.000000D+00 E= 3.396542D+00
MO Center= -5.3D-01, 7.4D-01, -1.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.040616 3 C s 39 -2.944166 2 C s
41 2.560094 2 C py 130 -2.564238 5 C s
68 2.403505 3 C s 69 -2.372431 3 C px
160 2.370494 6 C px 330 1.932445 14 H s
70 1.833074 3 C py 156 1.764017 6 C px
Vector 255 Occ=0.000000D+00 E= 3.406756D+00
MO Center= -1.7D-01, 3.0D-01, -6.3D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -8.684448 2 C s 155 -8.587927 6 C s
10 8.480120 1 C s 68 6.820343 3 C s
12 -4.524954 1 C py 156 -4.524467 6 C px
126 4.318001 5 C s 221 -4.103803 8 C s
70 3.739253 3 C py 11 3.022788 1 C px
Vector 256 Occ=0.000000D+00 E= 3.429974D+00
MO Center= 2.2D-01, 3.0D-01, 1.5D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.238724 5 C s 279 -6.012395 10 O s
155 -5.606975 6 C s 97 -5.325952 4 C s
68 4.150614 3 C s 250 4.034897 9 O s
10 3.941179 1 C s 99 -3.379460 4 C py
128 3.338601 5 C py 223 3.102814 8 C py
Vector 257 Occ=0.000000D+00 E= 3.438190D+00
MO Center= 6.3D-01, 7.0D-01, -2.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.841449 4 C s 126 -3.472879 5 C s
39 -2.763448 2 C s 279 2.220889 10 O s
70 2.198263 3 C py 72 -1.868423 3 C s
99 1.520316 4 C py 128 -1.412272 5 C py
10 1.351872 1 C s 237 -1.318369 8 C dxz
Vector 258 Occ=0.000000D+00 E= 3.451065D+00
MO Center= 2.5D-02, 6.1D-01, -6.2D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.513485 1 C s 279 2.157472 10 O s
25 -1.960837 1 C dxy 69 1.747943 3 C px
221 -1.745033 8 C s 54 -1.567609 2 C dxy
99 1.555175 4 C py 130 -1.521854 5 C s
10 -1.337278 1 C s 310 1.311391 12 H s
Vector 259 Occ=0.000000D+00 E= 3.475708D+00
MO Center= -2.4D-01, 1.0D+00, 2.4D-04, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.640446 3 C s 97 -4.651650 4 C s
14 4.517656 1 C s 126 4.414779 5 C s
155 -4.093262 6 C s 72 -3.812909 3 C s
12 -3.506357 1 C py 10 3.188480 1 C s
156 -3.176056 6 C px 70 -2.900597 3 C py
Vector 260 Occ=0.000000D+00 E= 3.502010D+00
MO Center= -4.1D-01, 4.6D-01, 6.6D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.308175 3 C s 155 -6.557070 6 C s
10 6.146479 1 C s 130 -6.151083 5 C s
68 4.641845 3 C s 126 4.512262 5 C s
41 3.534000 2 C py 225 -3.481435 8 C s
97 -3.327586 4 C s 12 -3.066915 1 C py
Vector 261 Occ=0.000000D+00 E= 3.533175D+00
MO Center= 6.7D-02, 3.9D-01, -3.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.404746 5 C s 221 -6.247774 8 C s
155 -5.762581 6 C s 68 4.311791 3 C s
128 3.267002 5 C py 97 -3.213258 4 C s
98 2.410130 4 C px 156 -2.395768 6 C px
310 -2.165883 12 H s 10 2.128548 1 C s
Vector 262 Occ=0.000000D+00 E= 3.543826D+00
MO Center= -8.0D-01, 8.5D-01, 2.2D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 1.921050 8 C s 72 1.859277 3 C s
279 -1.647842 10 O s 10 1.582201 1 C s
130 -1.474465 5 C s 225 -1.367937 8 C s
39 -1.244281 2 C s 69 -1.227323 3 C px
54 -1.163165 2 C dxy 40 1.104825 2 C px
Vector 263 Occ=0.000000D+00 E= 3.556227D+00
MO Center= -6.4D-01, 4.1D-01, 1.5D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.543393 2 C s 69 2.496959 3 C px
97 2.252298 4 C s 10 -1.941709 1 C s
250 -1.779429 9 O s 221 -1.680455 8 C s
279 1.498454 10 O s 223 -1.365183 8 C py
222 1.331396 8 C px 68 -1.264458 3 C s
Vector 264 Occ=0.000000D+00 E= 3.566109D+00
MO Center= -7.5D-02, 6.5D-01, 1.4D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.760707 3 C s 97 -3.058045 4 C s
10 2.652715 1 C s 68 2.475090 3 C s
130 -2.465004 5 C s 69 -2.125721 3 C px
279 -1.977879 10 O s 45 1.739941 2 C py
40 1.705303 2 C px 250 1.695439 9 O s
Vector 265 Occ=0.000000D+00 E= 3.578765D+00
MO Center= -4.1D-01, 3.9D-01, 7.7D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.780775 4 C s 68 -3.962680 3 C s
39 2.435681 2 C s 99 2.440316 4 C py
69 2.381704 3 C px 330 2.275977 14 H s
320 1.737751 13 H s 250 -1.674035 9 O s
159 1.658612 6 C s 73 1.633068 3 C px
Vector 266 Occ=0.000000D+00 E= 3.605372D+00
MO Center= -3.0D-01, 1.6D-01, 6.6D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.604733 2 C s 68 -3.599860 3 C s
69 3.393229 3 C px 10 -2.985389 1 C s
97 2.981733 4 C s 126 -2.379438 5 C s
221 -2.052282 8 C s 41 -1.822280 2 C py
99 1.799705 4 C py 330 1.731533 14 H s
Vector 267 Occ=0.000000D+00 E= 3.609700D+00
MO Center= 1.9D-01, 8.8D-01, -1.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.687595 2 C s 68 -8.778787 3 C s
126 -8.719259 5 C s 10 -8.259567 1 C s
97 7.375677 4 C s 69 7.219241 3 C px
155 6.918871 6 C s 41 -4.781187 2 C py
300 -4.582598 11 H s 221 -4.427498 8 C s
Vector 268 Occ=0.000000D+00 E= 3.653316D+00
MO Center= 1.0D+00, 6.3D-01, -2.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.572407 3 C s 225 -4.524608 8 C s
10 -4.381345 1 C s 69 4.319619 3 C px
155 4.156364 6 C s 39 3.931288 2 C s
159 3.726360 6 C s 130 -3.403910 5 C s
222 3.279078 8 C px 126 -3.099323 5 C s
Vector 269 Occ=0.000000D+00 E= 3.683261D+00
MO Center= -4.6D-01, 5.5D-01, 4.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.256870 6 C s 126 -3.324366 5 C s
221 -3.281270 8 C s 225 2.780705 8 C s
69 2.410287 3 C px 10 -2.348323 1 C s
53 -2.094464 2 C dxx 14 -2.076938 1 C s
127 2.027365 5 C px 159 -2.020207 6 C s
Vector 270 Occ=0.000000D+00 E= 3.695622D+00
MO Center= -1.4D-01, 4.0D-01, -3.1D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.005450 6 C s 39 -3.823593 2 C s
10 3.794726 1 C s 69 -3.071614 3 C px
126 2.878437 5 C s 84 2.074568 3 C dxz
320 -2.068771 13 H s 93 1.916806 4 C s
111 1.723746 4 C dxx 98 1.699757 4 C px
Vector 271 Occ=0.000000D+00 E= 3.729077D+00
MO Center= -1.4D-01, 7.4D-01, 3.7D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 3.153019 8 C s 159 -2.512538 6 C s
69 2.007800 3 C px 43 1.856318 2 C s
130 -1.830425 5 C s 15 -1.751102 1 C px
11 1.460929 1 C px 161 -1.329435 6 C py
16 -1.306718 1 C py 64 -1.300539 3 C s
Vector 272 Occ=0.000000D+00 E= 3.735920D+00
MO Center= -7.8D-01, 7.2D-01, 2.5D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -7.792923 3 C s 39 7.308288 2 C s
155 7.323294 6 C s 97 6.786603 4 C s
126 -6.473790 5 C s 10 -5.651544 1 C s
14 -5.133072 1 C s 41 -4.651022 2 C py
69 3.906610 3 C px 128 -3.525439 5 C py
Vector 273 Occ=0.000000D+00 E= 3.759559D+00
MO Center= 3.2D-01, 5.8D-01, -3.8D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 4.189736 3 C py 279 3.647733 10 O s
250 -3.472801 9 O s 97 3.276897 4 C s
310 3.043906 12 H s 39 -2.892194 2 C s
300 -2.872579 11 H s 56 -2.583588 2 C dyy
35 -2.352506 2 C s 223 -2.182286 8 C py
Vector 274 Occ=0.000000D+00 E= 3.782927D+00
MO Center= 7.0D-01, 4.8D-01, -2.8D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.687033 1 C s 72 -3.654962 3 C s
44 2.882742 2 C px 68 2.788363 3 C s
221 -2.676434 8 C s 225 -2.588412 8 C s
56 -2.431840 2 C dyy 159 2.213886 6 C s
35 -1.907758 2 C s 83 -1.837556 3 C dxy
Vector 275 Occ=0.000000D+00 E= 3.812808D+00
MO Center= 1.8D+00, 2.0D+00, 5.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 3.573094 3 C px 155 3.550711 6 C s
39 3.293314 2 C s 97 3.086416 4 C s
126 -3.077248 5 C s 10 -2.838782 1 C s
41 -2.638407 2 C py 68 -2.375542 3 C s
221 -1.705807 8 C s 99 1.570380 4 C py
Vector 276 Occ=0.000000D+00 E= 3.882836D+00
MO Center= 2.1D-01, 6.0D-01, 2.6D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 13.890117 4 C s 126 -13.370367 5 C s
155 10.646894 6 C s 68 -10.223742 3 C s
10 -9.186482 1 C s 25 7.706343 1 C dxy
39 7.431487 2 C s 54 5.564725 2 C dxy
156 5.108100 6 C px 300 4.736466 11 H s
Vector 277 Occ=0.000000D+00 E= 3.932172D+00
MO Center= -1.5D+00, 1.4D+00, 2.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.817236 3 C s 126 6.700536 5 C s
97 -6.042341 4 C s 39 -5.617601 2 C s
155 -5.012876 6 C s 10 4.194447 1 C s
25 -3.702924 1 C dxy 54 -3.008853 2 C dxy
69 -2.286634 3 C px 156 -2.172970 6 C px
Vector 278 Occ=0.000000D+00 E= 3.942293D+00
MO Center= 3.7D-01, 7.3D-01, -2.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.774441 2 C s 68 -9.691966 3 C s
126 -7.975597 5 C s 155 6.165888 6 C s
97 5.342742 4 C s 10 -5.294766 1 C s
25 4.603512 1 C dxy 41 -3.926017 2 C py
112 -3.646477 4 C dxy 70 -3.367348 3 C py
Vector 279 Occ=0.000000D+00 E= 3.952574D+00
MO Center= -4.3D-01, 6.6D-01, 2.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -7.617296 5 C s 97 7.501423 4 C s
68 -6.207894 3 C s 155 4.886824 6 C s
10 -4.768411 1 C s 39 4.521675 2 C s
54 4.468177 2 C dxy 83 -3.977368 3 C dxy
25 3.632185 1 C dxy 99 3.330064 4 C py
Vector 280 Occ=0.000000D+00 E= 3.980136D+00
MO Center= -1.2D+00, 3.7D-01, 2.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.713303 3 C s 39 -1.429928 2 C s
221 -1.400886 8 C s 126 1.382025 5 C s
83 1.337577 3 C dxy 97 -1.077271 4 C s
14 1.036529 1 C s 10 1.016312 1 C s
225 -0.908267 8 C s 25 -0.781993 1 C dxy
Vector 281 Occ=0.000000D+00 E= 3.986610D+00
MO Center= 3.7D-01, 8.2D-02, -4.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.022523 2 C s 130 -1.598817 5 C s
10 -1.374373 1 C s 72 1.208687 3 C s
83 -1.198664 3 C dxy 126 -1.094944 5 C s
68 -1.025792 3 C s 325 -0.863768 13 H pz
221 0.824809 8 C s 40 -0.814507 2 C px
Vector 282 Occ=0.000000D+00 E= 3.998198D+00
MO Center= -7.8D-01, 1.6D+00, -2.5D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -1.129722 8 C s 83 1.066202 3 C dxy
56 0.851499 2 C dyy 315 -0.718560 12 H pz
39 -0.706833 2 C s 318 0.689891 12 H pz
305 0.680745 11 H pz 308 -0.667481 11 H pz
57 -0.635653 2 C dyz 196 -0.632480 7 Cl s
Vector 283 Occ=0.000000D+00 E= 4.039941D+00
MO Center= -2.2D-01, 6.7D-01, 7.7D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.330041 3 C s 39 -3.878845 2 C s
155 3.537233 6 C s 97 -3.400095 4 C s
54 3.174270 2 C dxy 72 -3.126510 3 C s
225 2.674656 8 C s 151 -2.430995 6 C s
112 -2.394992 4 C dxy 310 -2.211081 12 H s
Vector 284 Occ=0.000000D+00 E= 4.073815D+00
MO Center= 1.9D-02, 8.7D-01, 9.9D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.206141 4 C s 320 3.473840 13 H s
68 -3.439729 3 C s 112 3.388971 4 C dxy
82 3.311156 3 C dxx 14 -3.277571 1 C s
114 -3.101848 4 C dyy 93 -3.078113 4 C s
83 2.828992 3 C dxy 72 2.373396 3 C s
Vector 285 Occ=0.000000D+00 E= 4.084007D+00
MO Center= -6.1D-01, 1.1D+00, 5.2D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -10.936435 4 C s 155 -10.988824 6 C s
10 10.880377 1 C s 126 10.143321 5 C s
68 8.084159 3 C s 39 -4.715661 2 C s
300 4.706315 11 H s 6 -4.492859 1 C s
156 -3.832827 6 C px 27 -3.666749 1 C dyy
Vector 286 Occ=0.000000D+00 E= 4.098362D+00
MO Center= -8.8D-02, 3.7D-01, 2.0D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -7.468577 3 C s 39 6.980237 2 C s
155 6.995680 6 C s 10 -6.071633 1 C s
169 -5.711931 6 C dxx 330 5.234250 14 H s
151 -4.101830 6 C s 300 -3.583133 11 H s
56 -3.511863 2 C dyy 27 3.394861 1 C dyy
Vector 287 Occ=0.000000D+00 E= 4.115920D+00
MO Center= -3.3D-01, 9.6D-01, 1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.981985 2 C s 10 -6.990434 1 C s
310 4.627185 12 H s 35 -3.851521 2 C s
56 -3.586192 2 C dyy 330 -3.231498 14 H s
155 3.034330 6 C s 72 -2.913178 3 C s
41 -2.830813 2 C py 169 2.615076 6 C dxx
Vector 288 Occ=0.000000D+00 E= 4.151649D+00
MO Center= -5.8D-01, 7.3D-01, 7.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.860081 5 C s 93 4.232858 4 C s
320 -4.094699 13 H s 82 -3.772309 3 C dxx
114 3.739714 4 C dyy 155 -3.703622 6 C s
111 3.604935 4 C dxx 35 3.505989 2 C s
122 -3.411341 5 C s 56 3.333978 2 C dyy
Vector 289 Occ=0.000000D+00 E= 4.175645D+00
MO Center= 5.4D-01, 6.8D-01, 1.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.372391 1 C s 39 -5.255043 2 C s
72 4.605358 3 C s 126 3.765496 5 C s
70 3.741462 3 C py 82 3.661033 3 C dxx
98 3.534922 4 C px 155 -3.002803 6 C s
112 2.433246 4 C dxy 99 2.280956 4 C py
Vector 290 Occ=0.000000D+00 E= 4.194677D+00
MO Center= 2.7D-01, 9.8D-01, 1.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.841942 3 C s 169 -3.633244 6 C dxx
330 3.560877 14 H s 155 -2.667644 6 C s
14 -2.632896 1 C s 39 2.577683 2 C s
141 2.356348 5 C dxy 143 1.985795 5 C dyy
159 1.878533 6 C s 300 -1.880665 11 H s
Vector 291 Occ=0.000000D+00 E= 4.221303D+00
MO Center= 1.3D+00, 1.5D+00, 3.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.700765 3 C s 130 -4.956963 5 C s
6 -2.715720 1 C s 68 -2.589693 3 C s
93 2.505975 4 C s 126 2.487393 5 C s
310 -2.498018 12 H s 320 -2.487926 13 H s
114 2.461173 4 C dyy 112 -2.308813 4 C dxy
Vector 292 Occ=0.000000D+00 E= 4.280856D+00
MO Center= -2.0D+00, 7.2D-01, 6.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 5.591012 6 C py 12 3.999020 1 C py
126 3.793183 5 C s 11 3.730367 1 C px
127 -3.473813 5 C px 40 3.310265 2 C px
128 3.262058 5 C py 10 -2.909780 1 C s
70 -2.826842 3 C py 99 -2.787197 4 C py
Vector 293 Occ=0.000000D+00 E= 4.318086D+00
MO Center= -2.3D-01, 1.3D+00, 2.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.021122 1 C s 39 -5.072788 2 C s
25 -4.733591 1 C dxy 130 4.190190 5 C s
40 3.613140 2 C px 54 -3.467003 2 C dxy
11 3.387459 1 C px 225 3.179096 8 C s
72 -3.022993 3 C s 172 2.905549 6 C dyy
Vector 294 Occ=0.000000D+00 E= 4.360068D+00
MO Center= -1.4D-01, 1.3D+00, 6.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.409287 2 C s 310 -5.181954 12 H s
25 5.110584 1 C dxy 300 4.800022 11 H s
54 4.725026 2 C dxy 68 -4.376042 3 C s
130 -4.217322 5 C s 14 4.037463 1 C s
56 3.826224 2 C dyy 70 -3.561156 3 C py
Vector 295 Occ=0.000000D+00 E= 4.397097D+00
MO Center= -1.3D-01, -2.4D-02, -2.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 7.224005 3 C py 40 -5.774414 2 C px
98 5.343739 4 C px 127 5.336590 5 C px
157 -4.741513 6 C py 99 4.170359 4 C py
11 -3.927831 1 C px 126 2.801335 5 C s
68 -2.783135 3 C s 72 -2.686895 3 C s
Vector 296 Occ=0.000000D+00 E= 4.478552D+00
MO Center= -2.1D-01, 1.6D-01, -1.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.495470 1 C s 85 4.467477 3 C dyy
172 -4.311745 6 C dyy 141 -3.923134 5 C dxy
112 -3.900231 4 C dxy 53 -3.853897 2 C dxx
35 -3.767735 2 C s 64 3.785825 3 C s
24 3.562435 1 C dxx 140 3.473028 5 C dxx
Vector 297 Occ=0.000000D+00 E= 4.540592D+00
MO Center= -7.9D-02, 4.5D-01, -7.4D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -7.935892 3 C s 39 7.351678 2 C s
97 6.824113 4 C s 112 -6.341994 4 C dxy
330 5.777358 14 H s 72 5.081065 3 C s
85 4.854375 3 C dyy 169 -4.757350 6 C dxx
300 -4.238537 11 H s 221 -4.112563 8 C s
Vector 298 Occ=0.000000D+00 E= 4.601750D+00
MO Center= -1.8D+00, -1.9D+00, 1.4D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 11.740909 7 Cl s 196 -8.501033 7 Cl s
155 6.630751 6 C s 179 6.332931 7 Cl s
97 5.883360 4 C s 126 -5.870614 5 C s
68 -4.814013 3 C s 206 -4.502166 7 Cl dxx
209 -4.480621 7 Cl dyy 211 -4.420077 7 Cl dzz
Vector 299 Occ=0.000000D+00 E= 4.676332D+00
MO Center= -9.4D-01, 1.2D+00, 1.3D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.869168 2 C s 320 2.661870 13 H s
155 2.065444 6 C s 10 2.008003 1 C s
300 -1.929383 11 H s 112 1.842415 4 C dxy
72 -1.828481 3 C s 97 -1.795478 4 C s
126 -1.686773 5 C s 301 -1.611759 11 H s
Vector 300 Occ=0.000000D+00 E= 4.808033D+00
MO Center= -5.0D-01, 3.6D-01, -3.4D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.977282 7 Cl s 68 2.932209 3 C s
155 -2.697313 6 C s 310 -2.674809 12 H s
72 2.446621 3 C s 330 2.372009 14 H s
112 2.231667 4 C dxy 56 2.001669 2 C dyy
169 -1.957841 6 C dxx 130 -1.814794 5 C s
Vector 301 Occ=0.000000D+00 E= 4.928274D+00
MO Center= -4.7D-01, 6.1D-01, -1.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.409140 4 C dxy 225 -2.323486 8 C s
97 -2.198079 4 C s 320 2.148898 13 H s
25 -1.998983 1 C dxy 155 -1.936537 6 C s
73 1.908087 3 C px 180 1.863133 7 Cl s
10 1.656574 1 C s 141 1.651552 5 C dxy
Vector 302 Occ=0.000000D+00 E= 5.011457D+00
MO Center= 2.7D+00, 1.7D+00, 3.1D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.935255 3 C s 14 -5.291132 1 C s
44 -3.118956 2 C px 130 -2.545968 5 C s
103 -1.768819 4 C py 131 -1.743122 5 C px
102 -1.677918 4 C px 15 -1.613671 1 C px
278 -1.358416 10 O pz 68 -1.162866 3 C s
Vector 303 Occ=0.000000D+00 E= 5.058314D+00
MO Center= 1.8D+00, -2.1D-01, -3.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.262158 5 C s 72 -2.656324 3 C s
102 2.043689 4 C px 39 1.462410 2 C s
10 -1.304661 1 C s 249 -1.213822 9 O pz
155 0.985529 6 C s 245 0.972798 9 O pz
70 -0.957850 3 C py 73 -0.954568 3 C px
Vector 304 Occ=0.000000D+00 E= 5.080246D+00
MO Center= -1.7D-01, 5.2D-02, -1.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.332967 3 C s 130 -2.571684 5 C s
14 -2.435016 1 C s 221 -2.022442 8 C s
225 -2.017877 8 C s 160 2.000988 6 C px
151 -1.672598 6 C s 152 -1.468512 6 C px
131 -1.401763 5 C px 123 -1.350158 5 C px
Vector 305 Occ=0.000000D+00 E= 5.090633D+00
MO Center= 3.0D-01, 5.2D-01, -3.5D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.993012 3 C s 130 -2.902831 5 C s
83 2.290437 3 C dxy 132 -1.798230 5 C py
45 1.728883 2 C py 35 1.603281 2 C s
66 -1.585985 3 C py 95 -1.545554 4 C py
37 -1.448029 2 C py 102 -1.450172 4 C px
Vector 306 Occ=0.000000D+00 E= 5.167945D+00
MO Center= -1.2D+00, 1.6D+00, 1.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 4.561126 1 C dxy 54 3.824195 2 C dxy
169 3.841989 6 C dxx 300 3.611786 11 H s
27 -3.360121 1 C dyy 330 -2.974268 14 H s
97 2.942268 4 C s 6 -2.925099 1 C s
56 2.892400 2 C dyy 310 -2.807686 12 H s
Vector 307 Occ=0.000000D+00 E= 5.267305D+00
MO Center= 3.7D-02, 2.9D-01, -8.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.616113 5 C s 170 -2.337388 6 C dxy
153 -2.303730 6 C py 123 2.281257 5 C px
94 2.102718 4 C px 66 2.078604 3 C py
72 -1.920457 3 C s 36 -1.907636 2 C px
7 -1.814211 1 C px 54 1.689886 2 C dxy
Vector 308 Occ=0.000000D+00 E= 5.313313D+00
MO Center= 1.8D+00, 1.1D-01, -2.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 4.203341 3 C dxy 130 2.438657 5 C s
56 2.297786 2 C dyy 72 -2.259716 3 C s
222 1.913518 8 C px 236 1.906812 8 C dxy
69 1.895885 3 C px 66 -1.843961 3 C py
36 1.667637 2 C px 68 1.608093 3 C s
Vector 309 Occ=0.000000D+00 E= 5.614282D+00
MO Center= 2.6D+00, 1.5D+00, 2.9D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.813009 3 C s 276 1.796095 10 O px
130 -1.702469 5 C s 221 -1.697614 8 C s
250 -1.580956 9 O s 238 1.445370 8 C dyy
85 -1.423639 3 C dyy 68 1.388363 3 C s
222 1.310557 8 C px 223 -1.212993 8 C py
Vector 310 Occ=0.000000D+00 E= 6.025573D+00
MO Center= 2.6D+00, 1.2D+00, 1.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.938674 3 C s 14 -1.925516 1 C s
218 1.664356 8 C px 112 1.608911 4 C dxy
221 -1.487015 8 C s 85 -1.466044 3 C dyy
277 1.438311 10 O py 82 1.350997 3 C dxx
54 -1.334918 2 C dxy 39 -1.287462 2 C s
Vector 311 Occ=0.000000D+00 E= 6.373480D+00
MO Center= 2.7D+00, 3.8D-01, -1.9D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
236 2.539130 8 C dxy 219 2.430343 8 C py
97 2.378879 4 C s 248 1.717221 9 O py
217 -1.647201 8 C s 250 1.367088 9 O s
70 1.259285 3 C py 85 1.170835 3 C dyy
93 -1.151105 4 C s 265 -1.147052 9 O dxy
Vector 312 Occ=0.000000D+00 E= 6.784710D+00
MO Center= 2.9D+00, 9.2D-02, -3.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 -1.378592 9 O dxz 70 1.348745 3 C py
39 -1.112993 2 C s 262 -0.816835 9 O dyz
266 0.709677 9 O dxz 98 0.663506 4 C px
130 0.597488 5 C s 291 -0.574296 10 O dyz
14 -0.566393 1 C s 97 0.546721 4 C s
Vector 313 Occ=0.000000D+00 E= 6.862060D+00
MO Center= 2.8D+00, 1.3D+00, 2.0D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
289 1.511035 10 O dxz 70 -1.180341 3 C py
97 -0.996301 4 C s 40 0.910523 2 C px
295 -0.872772 10 O dxz 39 0.840535 2 C s
288 -0.816545 10 O dxy 130 -0.613450 5 C s
14 0.583802 1 C s 294 0.556158 10 O dxy
Vector 314 Occ=0.000000D+00 E= 6.882455D+00
MO Center= 2.9D+00, -1.9D-01, -4.3D-01, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.271404 3 C s 14 -1.248974 1 C s
236 -1.217164 8 C dxy 259 -1.161193 9 O dxy
127 -1.013419 5 C px 223 -0.992326 8 C py
126 -0.981097 5 C s 279 0.938227 10 O s
250 -0.871201 9 O s 97 0.863698 4 C s
Vector 315 Occ=0.000000D+00 E= 6.973013D+00
MO Center= 2.8D+00, 1.3D+00, 1.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 1.112590 10 O dyz 97 -0.911945 4 C s
70 -0.814967 3 C py 297 -0.779535 10 O dyz
72 -0.757672 3 C s 290 -0.699577 10 O dyy
54 -0.666621 2 C dxy 292 0.654930 10 O dzz
225 0.649060 8 C s 260 -0.591997 9 O dxz
Vector 316 Occ=0.000000D+00 E= 7.083452D+00
MO Center= 2.9D+00, 3.0D-02, -3.4D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 -1.014231 9 O dyz 260 1.005156 9 O dxz
72 -0.810478 3 C s 268 0.808354 9 O dyz
266 -0.783232 9 O dxz 85 0.748919 3 C dyy
289 -0.670580 10 O dxz 239 0.617500 8 C dyz
69 -0.588764 3 C px 112 -0.588997 4 C dxy
Vector 317 Occ=0.000000D+00 E= 7.176448D+00
MO Center= 2.8D+00, 1.1D+00, 1.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 3.151827 10 O s 236 2.194254 8 C dxy
223 -1.846644 8 C py 83 1.713669 3 C dxy
280 -1.445801 10 O px 217 -1.092533 8 C s
340 -1.061361 15 H s 254 -1.051363 9 O s
250 -0.997653 9 O s 298 -0.934768 10 O dzz
Vector 318 Occ=0.000000D+00 E= 7.232872D+00
MO Center= 2.9D+00, 5.5D-01, -1.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.460925 9 O s 279 -2.605434 10 O s
223 1.916582 8 C py 236 1.895324 8 C dxy
83 1.508838 3 C dxy 252 1.359538 9 O py
221 1.092288 8 C s 283 -1.005711 10 O s
235 -0.995528 8 C dxx 291 0.950612 10 O dyz
Vector 319 Occ=0.000000D+00 E= 7.307694D+00
MO Center= 2.9D+00, 5.3D-01, -1.4D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 3.468008 10 O s 250 2.496229 9 O s
72 -2.432489 3 C s 238 -2.102147 8 C dyy
340 -1.893228 15 H s 14 1.800193 1 C s
280 -1.738188 10 O px 69 1.565336 3 C px
283 -1.430144 10 O s 251 -1.404451 9 O px
Vector 320 Occ=0.000000D+00 E= 7.394406D+00
MO Center= 2.9D+00, 1.0D+00, 5.4D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.681032 9 O s 279 2.899362 10 O s
235 -2.791476 8 C dxx 68 -2.708877 3 C s
225 2.645596 8 C s 39 2.526551 2 C s
217 -2.437195 8 C s 238 -2.016568 8 C dyy
281 -1.854711 10 O py 159 -1.831762 6 C s
Vector 321 Occ=0.000000D+00 E= 7.486420D+00
MO Center= 2.9D+00, 1.4D+00, 2.1D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 1.800186 15 H s 294 1.641457 10 O dxy
130 1.554201 5 C s 279 -1.543846 10 O s
225 1.518843 8 C s 288 -1.500889 10 O dxy
72 -1.445172 3 C s 222 -1.420972 8 C px
159 -1.342061 6 C s 69 -1.247462 3 C px
Vector 322 Occ=0.000000D+00 E= 8.530745D+00
MO Center= -8.3D-01, 3.2D-01, 5.1D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.373292 5 C s 151 3.174466 6 C s
93 2.996011 4 C s 35 2.828017 2 C s
6 2.756806 1 C s 155 2.576575 6 C s
97 2.381288 4 C s 64 2.332079 3 C s
126 2.298019 5 C s 196 -2.195768 7 Cl s
Vector 323 Occ=0.000000D+00 E= 8.662329D+00
MO Center= -6.6D-01, 5.7D-01, 2.4D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -4.038791 5 C s 35 3.999412 2 C s
126 -3.260826 5 C s 6 3.132278 1 C s
39 2.898685 2 C s 10 2.503564 1 C s
93 -2.312731 4 C s 97 -1.925875 4 C s
52 -1.818093 2 C dzz 50 -1.806271 2 C dyy
Vector 324 Occ=0.000000D+00 E= 8.680985D+00
MO Center= -4.7D-01, 4.4D-01, -2.4D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.266500 3 C s 151 -3.520171 6 C s
68 3.400945 3 C s 93 3.151588 4 C s
155 -3.123037 6 C s 6 -2.680422 1 C s
72 -2.430608 3 C s 81 -1.954664 3 C dzz
76 -1.929442 3 C dxx 79 -1.918292 3 C dyy
Vector 325 Occ=0.000000D+00 E= 8.839194D+00
MO Center= 2.1D+00, 5.6D-01, -9.6D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 8.085507 8 C s 72 -5.862908 3 C s
217 5.670423 8 C s 130 3.222442 5 C s
232 -3.075713 8 C dyy 229 -3.035076 8 C dxx
234 -3.049611 8 C dzz 238 -3.035402 8 C dyy
240 -2.770053 8 C dzz 235 -2.749437 8 C dxx
Vector 326 Occ=0.000000D+00 E= 8.909739D+00
MO Center= -7.1D-01, 4.2D-01, 4.5D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -7.145464 5 C s 72 6.689673 3 C s
39 5.583701 2 C s 126 5.195248 5 C s
225 -4.881103 8 C s 155 -4.343647 6 C s
68 -3.389561 3 C s 122 3.228368 5 C s
159 3.136219 6 C s 35 2.999235 2 C s
Vector 327 Occ=0.000000D+00 E= 8.919164D+00
MO Center= -7.2D-01, 5.3D-01, 2.3D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -7.176725 3 C s 14 6.864961 1 C s
10 -5.766415 1 C s 97 -5.234441 4 C s
155 4.757228 6 C s 68 4.164458 3 C s
6 -3.082901 1 C s 93 -2.917233 4 C s
151 2.514534 6 C s 64 2.354789 3 C s
Vector 328 Occ=0.000000D+00 E= 9.025700D+00
MO Center= -4.1D-01, 5.6D-01, -4.5D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.237643 3 C s 39 -6.742052 2 C s
97 -6.496745 4 C s 10 6.344237 1 C s
126 5.923116 5 C s 155 -5.642017 6 C s
35 -2.502508 2 C s 64 2.376163 3 C s
6 2.351870 1 C s 93 -2.339889 4 C s
Vector 329 Occ=0.000000D+00 E= 1.434552D+01
MO Center= -2.0D+00, -2.4D+00, 1.6D-02, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 5.537754 7 Cl s 179 4.866956 7 Cl s
196 -3.805681 7 Cl s 177 -3.142990 7 Cl s
200 -2.657832 7 Cl dxx 203 -2.659077 7 Cl dyy
205 -2.659907 7 Cl dzz 206 -2.169371 7 Cl dxx
209 -2.155363 7 Cl dyy 211 -2.160706 7 Cl dzz
Vector 330 Occ=0.000000D+00 E= 1.762561D+01
MO Center= 2.9D+00, 1.1D+00, 8.9D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.498068 10 O s 279 4.620598 10 O s
72 -4.414692 3 C s 246 4.405353 9 O s
250 3.376431 9 O s 225 3.020174 8 C s
287 -2.738921 10 O dxx 292 -2.743758 10 O dzz
290 -2.729401 10 O dyy 130 2.679177 5 C s
Vector 331 Occ=0.000000D+00 E= 1.786141D+01
MO Center= 2.9D+00, 3.3D-01, -2.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.246335 9 O s 250 6.226435 9 O s
279 -4.261432 10 O s 275 -4.225435 10 O s
258 -2.750348 9 O dxx 261 -2.747704 9 O dyy
263 -2.750324 9 O dzz 269 -2.350057 9 O dzz
264 -2.332704 9 O dxx 267 -2.297637 9 O dyy
Vector 332 Occ=0.000000D+00 E= 2.586252D+01
MO Center= -2.0D+00, -2.3D+00, 1.6D-02, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 3.444307 7 Cl pz 183 3.412843 7 Cl pz
189 -2.434663 7 Cl pz 192 1.290854 7 Cl pz
195 -0.614881 7 Cl pz 199 0.290029 7 Cl pz
225 0.198038 8 C s 72 -0.188692 3 C s
144 0.174994 5 C dyz 130 0.168054 5 C s
Vector 333 Occ=0.000000D+00 E= 2.622186D+01
MO Center= -2.0D+00, -2.3D+00, 1.6D-02, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.127480 7 Cl px 181 3.109305 7 Cl px
187 -2.275479 7 Cl px 14 2.047887 1 C s
127 -1.895231 5 C px 97 1.835173 4 C s
185 -1.519172 7 Cl py 182 -1.510365 7 Cl py
155 -1.455521 6 C s 98 -1.363868 4 C px
Vector 334 Occ=0.000000D+00 E= 2.766951D+01
MO Center= -2.0D+00, -2.3D+00, 1.6D-02, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.876881 4 C s 155 4.694742 6 C s
126 -4.076362 5 C s 68 -3.807751 3 C s
10 -3.654996 1 C s 182 -3.259497 7 Cl py
185 -3.235338 7 Cl py 128 -2.787919 5 C py
188 2.654511 7 Cl py 39 2.533596 2 C s
Vector 335 Occ=0.000000D+00 E= 3.452725D+01
MO Center= -7.4D-01, 5.1D-01, 4.2D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.003495 1 C s 6 2.764012 1 C s
126 2.768092 5 C s 97 2.745599 4 C s
151 2.721905 6 C s 196 -2.735217 7 Cl s
35 2.676501 2 C s 93 2.649929 4 C s
122 2.403897 5 C s 155 2.354718 6 C s
Vector 336 Occ=0.000000D+00 E= 3.564665D+01
MO Center= -8.9D-03, 3.4D-01, -2.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 6.996677 8 C s 155 -5.807135 6 C s
151 -3.986682 6 C s 97 3.634642 4 C s
217 3.340749 8 C s 147 3.074146 6 C s
213 -2.945782 8 C s 68 -2.674191 3 C s
169 2.391359 6 C dxx 238 -2.141301 8 C dyy
Vector 337 Occ=0.000000D+00 E= 3.583722D+01
MO Center= -4.1D-03, 7.2D-01, -1.3D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.366991 2 C s 35 4.206757 2 C s
93 -3.831487 4 C s 130 -3.656533 5 C s
31 -3.277658 2 C s 97 -3.226736 4 C s
14 2.965135 1 C s 89 2.719726 4 C s
221 2.580774 8 C s 225 -2.477042 8 C s
Vector 338 Occ=0.000000D+00 E= 3.591281D+01
MO Center= -8.3D-01, 9.4D-01, 1.0D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 -8.102435 1 C s 10 7.745442 1 C s
72 7.627121 3 C s 6 4.031268 1 C s
97 3.886157 4 C s 68 -3.686932 3 C s
2 -3.457048 1 C s 126 -3.152278 5 C s
155 -3.102720 6 C s 16 2.804018 1 C py
Vector 339 Occ=0.000000D+00 E= 3.606150D+01
MO Center= 4.0D-01, 6.4D-01, -2.7D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.731799 3 C s 130 -6.197783 5 C s
221 -5.486859 8 C s 225 -4.569517 8 C s
155 -4.408281 6 C s 217 -3.512225 8 C s
159 3.373166 6 C s 39 3.220596 2 C s
126 3.215904 5 C s 213 2.879555 8 C s
Vector 340 Occ=0.000000D+00 E= 3.613668D+01
MO Center= -1.3D-01, -1.1D-02, -1.3D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.843514 3 C s 68 -6.289595 3 C s
130 -5.533471 5 C s 126 5.413173 5 C s
64 -4.673036 3 C s 225 -4.127920 8 C s
122 4.017964 5 C s 60 3.432492 3 C s
118 -2.979883 5 C s 143 -2.644498 5 C dyy
Vector 341 Occ=0.000000D+00 E= 3.648343D+01
MO Center= -3.8D-01, 2.9D-01, -7.7D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.530671 4 C s 126 -5.125522 5 C s
68 -5.026472 3 C s 39 3.883235 2 C s
155 3.848660 6 C s 10 -3.578457 1 C s
221 3.580915 8 C s 93 3.123067 4 C s
35 3.089813 2 C s 151 2.964248 6 C s
Vector 342 Occ=0.000000D+00 E= 6.693888D+01
MO Center= 2.9D+00, 8.4D-01, -1.3D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.773130 3 C s 250 -4.071356 9 O s
275 -4.089293 10 O s 279 -3.947149 10 O s
246 -3.535903 9 O s 225 -3.439226 8 C s
271 3.243298 10 O s 130 -2.905130 5 C s
242 2.861130 9 O s 283 2.126143 10 O s
Vector 343 Occ=0.000000D+00 E= 6.763620D+01
MO Center= 2.9D+00, 5.8D-01, -1.2D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 5.887440 9 O s 279 -4.957645 10 O s
246 3.864961 9 O s 275 -3.449129 10 O s
242 -3.285139 9 O s 271 2.903897 10 O s
283 2.145505 10 O s 241 2.040439 9 O s
269 -1.986578 9 O dzz 264 -1.972900 9 O dxx
Vector 344 Occ=0.000000D+00 E= 2.211155D+02
MO Center= -2.0D+00, -2.3D+00, 1.6D-02, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 1.979249 7 Cl s 177 -1.767257 7 Cl s
175 -1.555325 7 Cl s 180 1.239882 7 Cl s
179 1.087364 7 Cl s 196 -0.872880 7 Cl s
178 0.772386 7 Cl s 200 -0.627872 7 Cl dxx
203 -0.628052 7 Cl dyy 205 -0.628293 7 Cl dzz
center of mass
--------------
x = -0.00976454 y = -0.14039464 z = -0.01910813
moments of inertia (a.u.)
------------------
1284.052454443422 -795.477248244889 36.334421552415
-795.477248244889 2117.985618235284 -46.280729569721
36.334421552415 -46.280729569721 3355.909062907836
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 -1.387025 -0.396260 -0.396260 -0.594505
1 0 1 0 1.297338 2.106981 2.106981 -2.916624
1 0 0 1 0.447780 0.626956 0.626956 -0.806132
2 2 0 0 -56.339018 -565.727716 -565.727716 1075.116414
2 1 1 0 -0.668731 -194.327590 -194.327590 387.986449
2 1 0 1 2.128903 8.964908 8.964908 -15.800914
2 0 2 0 -42.834076 -351.865446 -351.865446 660.896816
2 0 1 1 0.822854 -12.976308 -12.976308 26.775470
2 0 0 2 -48.997542 -30.803134 -30.803134 12.608725
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 15
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 348
number of shells: 144
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
Cl 1.00 88 18.0 590
O 0.60 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 754
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=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.713574 3.062217 0.056465 -0.000002 0.000007 -0.000055
2 C -0.095154 3.259389 -0.002421 0.000006 -0.000002 0.000075
3 C 1.393592 1.082325 -0.055510 -0.000018 0.000014 -0.000050
4 C 0.241559 -1.290374 -0.069412 0.000006 -0.000012 -0.000011
5 C -2.368129 -1.450770 0.013856 -0.000013 -0.000009 0.000028
6 C -3.868094 0.705393 0.078183 0.000006 -0.000007 0.000011
7 Cl -3.815696 -4.433024 0.029706 0.000003 0.000016 -0.000018
8 C 4.226605 1.140576 -0.153748 0.000015 -0.000037 0.000008
9 O 5.479096 -0.591163 -0.911252 -0.000008 0.000016 -0.000008
10 O 5.372941 3.283679 0.670601 -0.000003 0.000004 0.000034
11 H -3.864836 4.749050 0.074023 0.000003 -0.000004 0.000015
12 H 0.751332 5.119130 -0.082904 -0.000004 -0.000001 -0.000028
13 H 1.401933 -2.965118 -0.147579 -0.000003 0.000004 0.000016
14 H -5.900456 0.535277 0.132487 0.000006 -0.000003 0.000002
15 H 4.167235 4.413769 1.433572 0.000005 0.000014 -0.000021
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 66.71 |
----------------------------------------
| WALL | 0.03 | 66.79 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 14 -880.58156690 -3.2D-08 0.00002 0.00001 0.00024 0.00099 4588.9
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 1.38988 -0.00000
2 Stretch 1 6 1.38883 0.00000
3 Stretch 1 11 1.08076 -0.00001
4 Stretch 2 3 1.39594 -0.00001
5 Stretch 2 12 1.08212 -0.00000
6 Stretch 3 4 1.39577 0.00001
7 Stretch 3 8 1.50038 0.00001
8 Stretch 4 5 1.38429 0.00000
9 Stretch 4 13 1.07897 -0.00001
10 Stretch 5 6 1.39034 -0.00001
11 Stretch 5 7 1.75425 -0.00002
12 Stretch 6 14 1.07962 -0.00001
13 Stretch 8 9 1.19990 -0.00001
14 Stretch 8 10 1.35809 0.00002
15 Stretch 10 15 0.96318 -0.00000
16 Bend 1 2 3 120.07405 -0.00000
17 Bend 1 2 12 118.80503 -0.00000
18 Bend 1 6 5 119.05263 0.00000
19 Bend 1 6 14 120.88461 -0.00000
20 Bend 2 1 6 120.40757 0.00000
21 Bend 2 1 11 120.01037 -0.00000
22 Bend 2 3 4 119.73607 0.00000
23 Bend 2 3 8 123.20531 0.00000
24 Bend 3 2 12 121.07429 0.00000
25 Bend 3 4 5 119.38749 -0.00000
26 Bend 3 4 13 119.37405 0.00000
27 Bend 3 8 9 123.21672 0.00000
28 Bend 3 8 10 116.89336 -0.00000
29 Bend 4 3 8 117.04646 -0.00000
30 Bend 4 5 6 121.33205 -0.00000
31 Bend 4 5 7 119.40199 0.00000
32 Bend 5 4 13 121.23840 0.00000
33 Bend 5 6 14 120.06170 -0.00000
34 Bend 6 1 11 119.58099 -0.00000
35 Bend 6 5 7 119.26572 -0.00000
36 Bend 8 10 15 110.93001 0.00001
37 Bend 9 8 10 119.88988 0.00000
38 Torsion 1 2 3 4 0.50594 -0.00000
39 Torsion 1 2 3 8 179.19846 0.00000
40 Torsion 1 6 5 4 0.04051 0.00000
41 Torsion 1 6 5 7 -179.77838 0.00001
42 Torsion 2 1 6 5 -0.65716 -0.00000
43 Torsion 2 1 6 14 179.71769 -0.00000
44 Torsion 2 3 4 5 -1.10828 0.00000
45 Torsion 2 3 4 13 178.80423 0.00000
46 Torsion 2 3 8 9 -157.93956 -0.00000
47 Torsion 2 3 8 10 22.12831 -0.00000
48 Torsion 3 2 1 6 0.38456 0.00001
49 Torsion 3 2 1 11 -179.23805 -0.00000
50 Torsion 3 4 5 6 0.84222 0.00000
51 Torsion 3 4 5 7 -179.33913 -0.00001
52 Torsion 3 8 10 15 7.83071 -0.00001
53 Torsion 4 3 2 12 -176.98069 0.00000
54 Torsion 4 3 8 9 20.78573 0.00000
55 Torsion 4 3 8 10 -159.14639 0.00000
56 Torsion 4 5 6 14 179.66881 -0.00000
57 Torsion 5 4 3 8 -179.87998 -0.00000
58 Torsion 5 6 1 11 178.96706 0.00000
59 Torsion 6 1 2 12 177.92792 -0.00000
60 Torsion 6 5 4 13 -179.06861 -0.00000
61 Torsion 7 5 4 13 0.75004 -0.00001
62 Torsion 7 5 6 14 -0.15008 0.00001
63 Torsion 8 3 2 12 1.71183 0.00001
64 Torsion 8 3 4 13 0.03253 -0.00000
65 Torsion 9 8 10 15 -172.10379 -0.00001
66 Torsion 11 1 2 12 -1.69469 -0.00001
67 Torsion 11 1 6 14 -0.65808 0.00000
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 14 -880.58156690 -3.2D-08 0.00002 0.00001 0.00024 0.00099 4588.9
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 1.38988 -0.00000
2 Stretch 1 6 1.38883 0.00000
3 Stretch 1 11 1.08076 -0.00001
4 Stretch 2 3 1.39594 -0.00001
5 Stretch 2 12 1.08212 -0.00000
6 Stretch 3 4 1.39577 0.00001
7 Stretch 3 8 1.50038 0.00001
8 Stretch 4 5 1.38429 0.00000
9 Stretch 4 13 1.07897 -0.00001
10 Stretch 5 6 1.39034 -0.00001
11 Stretch 5 7 1.75425 -0.00002
12 Stretch 6 14 1.07962 -0.00001
13 Stretch 8 9 1.19990 -0.00001
14 Stretch 8 10 1.35809 0.00002
15 Stretch 10 15 0.96318 -0.00000
16 Bend 1 2 3 120.07405 -0.00000
17 Bend 1 2 12 118.80503 -0.00000
18 Bend 1 6 5 119.05263 0.00000
19 Bend 1 6 14 120.88461 -0.00000
20 Bend 2 1 6 120.40757 0.00000
21 Bend 2 1 11 120.01037 -0.00000
22 Bend 2 3 4 119.73607 0.00000
23 Bend 2 3 8 123.20531 0.00000
24 Bend 3 2 12 121.07429 0.00000
25 Bend 3 4 5 119.38749 -0.00000
26 Bend 3 4 13 119.37405 0.00000
27 Bend 3 8 9 123.21672 0.00000
28 Bend 3 8 10 116.89336 -0.00000
29 Bend 4 3 8 117.04646 -0.00000
30 Bend 4 5 6 121.33205 -0.00000
31 Bend 4 5 7 119.40199 0.00000
32 Bend 5 4 13 121.23840 0.00000
33 Bend 5 6 14 120.06170 -0.00000
34 Bend 6 1 11 119.58099 -0.00000
35 Bend 6 5 7 119.26572 -0.00000
36 Bend 8 10 15 110.93001 0.00001
37 Bend 9 8 10 119.88988 0.00000
38 Torsion 1 2 3 4 0.50594 -0.00000
39 Torsion 1 2 3 8 179.19846 0.00000
40 Torsion 1 6 5 4 0.04051 0.00000
41 Torsion 1 6 5 7 -179.77838 0.00001
42 Torsion 2 1 6 5 -0.65716 -0.00000
43 Torsion 2 1 6 14 179.71769 -0.00000
44 Torsion 2 3 4 5 -1.10828 0.00000
45 Torsion 2 3 4 13 178.80423 0.00000
46 Torsion 2 3 8 9 -157.93956 -0.00000
47 Torsion 2 3 8 10 22.12831 -0.00000
48 Torsion 3 2 1 6 0.38456 0.00001
49 Torsion 3 2 1 11 -179.23805 -0.00000
50 Torsion 3 4 5 6 0.84222 0.00000
51 Torsion 3 4 5 7 -179.33913 -0.00001
52 Torsion 3 8 10 15 7.83071 -0.00001
53 Torsion 4 3 2 12 -176.98069 0.00000
54 Torsion 4 3 8 9 20.78573 0.00000
55 Torsion 4 3 8 10 -159.14639 0.00000
56 Torsion 4 5 6 14 179.66881 -0.00000
57 Torsion 5 4 3 8 -179.87998 -0.00000
58 Torsion 5 6 1 11 178.96706 0.00000
59 Torsion 6 1 2 12 177.92792 -0.00000
60 Torsion 6 5 4 13 -179.06861 -0.00000
61 Torsion 7 5 4 13 0.75004 -0.00001
62 Torsion 7 5 6 14 -0.15008 0.00001
63 Torsion 8 3 2 12 1.71183 0.00001
64 Torsion 8 3 4 13 0.03253 -0.00000
65 Torsion 9 8 10 15 -172.10379 -0.00001
66 Torsion 11 1 2 12 -1.69469 -0.00001
67 Torsion 11 1 6 14 -0.65808 0.00000
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.43596170 1.62045556 0.02988019
2 C 6.0000 -0.05035342 1.72479434 -0.00128120
3 C 6.0000 0.73745696 0.57274191 -0.02937471
4 C 6.0000 0.12782744 -0.68283667 -0.03673133
5 C 6.0000 -1.25315995 -0.76771432 0.00733217
6 C 6.0000 -2.04690727 0.37327808 0.04137287
7 Cl 17.0000 -2.01917977 -2.34585520 0.01571970
8 C 6.0000 2.23662323 0.60356699 -0.08135995
9 O 8.0000 2.89941314 -0.31282975 -0.48221395
10 O 8.0000 2.84323831 1.73764796 0.35486679
11 H 1.0000 -2.04518338 2.51308922 0.03917106
12 H 1.0000 0.39758766 2.70892701 -0.04387068
13 H 1.0000 0.74187085 -1.56907282 -0.07809559
14 H 1.0000 -3.12238697 0.28325650 0.07010915
15 H 1.0000 2.20520612 2.33566619 0.75861361
Atomic Mass
-----------
C 12.000000
Cl 34.968850
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 549.7441361154
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.5945048201 -2.9166244582 -0.8061318057
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 1.38988 -0.00595
2 Stretch 1 6 1.38883 -0.00742
3 Stretch 1 11 1.08076 -0.00720
4 Stretch 2 3 1.39594 -0.00568
5 Stretch 2 12 1.08212 -0.00565
6 Stretch 3 4 1.39577 -0.00246
7 Stretch 3 8 1.50038 0.02078
8 Stretch 4 5 1.38429 -0.00806
9 Stretch 4 13 1.07897 -0.00907
10 Stretch 5 6 1.39034 -0.00523
11 Stretch 5 7 1.75425 0.03411
12 Stretch 6 14 1.07962 -0.00802
13 Stretch 8 9 1.19990 -0.01763
14 Stretch 8 10 1.35809 0.00902
15 Stretch 10 15 0.96318 -0.01210
16 Bend 1 2 3 120.07405 0.34283
17 Bend 1 2 12 118.80503 -0.45131
18 Bend 1 6 5 119.05263 -0.94653
19 Bend 1 6 14 120.88461 1.15897
20 Bend 2 1 6 120.40757 0.48100
21 Bend 2 1 11 120.01037 -0.20167
22 Bend 2 3 4 119.73607 -0.66756
23 Bend 2 3 8 123.20531 1.91910
24 Bend 3 2 12 121.07429 0.09128
25 Bend 3 4 5 119.38749 0.02877
26 Bend 3 4 13 119.37405 -0.77824
27 Bend 3 8 9 123.21672 0.17821
28 Bend 3 8 10 116.89336 3.79263
29 Bend 4 3 8 117.04646 -1.23930
30 Bend 4 5 6 121.33205 0.77056
31 Bend 4 5 7 119.40199 -0.38938
32 Bend 5 4 13 121.23840 0.74948
33 Bend 5 6 14 120.06170 -0.20902
34 Bend 6 1 11 119.58099 -0.27511
35 Bend 6 5 7 119.26572 -0.38142
36 Bend 8 10 15 110.93001 -3.99336
37 Bend 9 8 10 119.88988 -3.91943
38 Torsion 1 2 3 4 0.50594 -1.00265
39 Torsion 1 2 3 8 179.19846 -0.48231
40 Torsion 1 6 5 4 0.04051 -0.46104
41 Torsion 1 6 5 7 -179.77838 -0.25000
42 Torsion 2 1 6 5 -0.65716 -0.14418
43 Torsion 2 1 6 14 179.71769 -0.53775
44 Torsion 2 3 4 5 -1.10828 0.40921
45 Torsion 2 3 4 13 178.80423 0.41959
46 Torsion 2 3 8 9 -157.93956 -17.99842
47 Torsion 2 3 8 10 22.12831 -20.45066
48 Torsion 3 2 1 6 0.38456 0.86957
49 Torsion 3 2 1 11 -179.23805 0.40900
50 Torsion 3 4 5 6 0.84222 0.33080
51 Torsion 3 4 5 7 -179.33913 0.11948
52 Torsion 3 8 10 15 7.83071 -1.57263
53 Torsion 4 3 2 12 -176.98069 -0.47759
54 Torsion 4 3 8 9 20.78573 -17.48292
55 Torsion 4 3 8 10 -159.14639 -19.93516
56 Torsion 4 5 6 14 179.66881 -0.06008
57 Torsion 5 4 3 8 -179.87998 -0.13630
58 Torsion 5 6 1 11 178.96706 0.31500
59 Torsion 6 1 2 12 177.92792 0.36676
60 Torsion 6 5 4 13 -179.06861 0.32175
61 Torsion 7 5 4 13 0.75004 0.11043
62 Torsion 7 5 6 14 -0.15008 0.15095
63 Torsion 8 3 2 12 1.71183 0.04275
64 Torsion 8 3 4 13 0.03253 -0.12592
65 Torsion 9 8 10 15 -172.10379 -4.04974
66 Torsion 11 1 2 12 -1.69469 -0.09381
67 Torsion 11 1 6 14 -0.65808 -0.07857
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.62649 | 1.38988
3 C | 2 C | 2.63795 | 1.39594
4 C | 3 C | 2.63763 | 1.39577
5 C | 4 C | 2.61594 | 1.38429
6 C | 1 C | 2.62450 | 1.38883
6 C | 5 C | 2.62737 | 1.39034
7 Cl | 5 C | 3.31505 | 1.75425
8 C | 3 C | 2.83531 | 1.50038
9 O | 8 C | 2.26748 | 1.19990
10 O | 8 C | 2.56642 | 1.35809
11 H | 1 C | 2.04233 | 1.08076
12 H | 2 C | 2.04491 | 1.08212
13 H | 4 C | 2.03896 | 1.07897
14 H | 6 C | 2.04019 | 1.07962
15 H | 10 O | 1.82015 | 0.96318
------------------------------------------------------------------------------
number of included internuclear distances: 15
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 6 C | 120.41
2 C | 1 C | 11 H | 120.01
6 C | 1 C | 11 H | 119.58
1 C | 2 C | 3 C | 120.07
1 C | 2 C | 12 H | 118.81
3 C | 2 C | 12 H | 121.07
2 C | 3 C | 4 C | 119.74
2 C | 3 C | 8 C | 123.21
4 C | 3 C | 8 C | 117.05
3 C | 4 C | 5 C | 119.39
3 C | 4 C | 13 H | 119.37
5 C | 4 C | 13 H | 121.24
4 C | 5 C | 6 C | 121.33
4 C | 5 C | 7 Cl | 119.40
6 C | 5 C | 7 Cl | 119.27
1 C | 6 C | 5 C | 119.05
1 C | 6 C | 14 H | 120.88
5 C | 6 C | 14 H | 120.06
3 C | 8 C | 9 O | 123.22
3 C | 8 C | 10 O | 116.89
9 O | 8 C | 10 O | 119.89
8 C | 10 O | 15 H | 110.93
------------------------------------------------------------------------------
number of included internuclear angles: 22
==============================================================================
Task times cpu: 4575.6s wall: 4588.8s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
NWChem Finite-difference Hessian
--------------------------------
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
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 : 15
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 348
number of shells: 144
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
Cl 1.00 88 18.0 590
O 0.60 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 754
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 : 8.90210E-07
Largest S eigenvalue : 7.57395E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
8.90D-07 1.75D-06 4.67D-06 7.57D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 4592.5
Time prior to 1st pass: 4592.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250070
Stack Space remaining (MW): 62.26 62256996
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -880.5815669453 -1.43D+03 3.01D-07 4.59D-09 4616.5
d= 0,ls=0.0,diis 2 -880.5815669451 2.67D-10 1.69D-07 7.50D-09 4640.5
Total DFT energy = -880.581566945078
One electron energy = -2296.706464886670
Coulomb energy = 951.707255294485
Exchange-Corr. energy = -85.326493468300
Nuclear repulsion energy = 549.744136115407
Numeric. integr. density = 80.000005675379
Total iterative time = 48.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.015708D+02
MO Center= -2.0D+00, -2.3D+00, 1.6D-02, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.653933 7 Cl s 175 0.411634 7 Cl s
Vector 2 Occ=2.000000D+00 E=-1.919189D+01
MO Center= 2.8D+00, 1.7D+00, 3.5D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.552680 10 O s 271 0.463342 10 O s
279 0.034575 10 O s 72 -0.025391 3 C s
Vector 3 Occ=2.000000D+00 E=-1.912901D+01
MO Center= 2.9D+00, -3.1D-01, -4.8D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.552661 9 O s 242 0.463365 9 O s
250 0.039350 9 O s
Vector 4 Occ=2.000000D+00 E=-1.032617D+01
MO Center= 2.2D+00, 6.0D-01, -8.1D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.565295 8 C s 213 0.453032 8 C s
221 0.065730 8 C s 72 -0.044025 3 C s
217 0.031713 8 C s
Vector 5 Occ=2.000000D+00 E=-1.026622D+01
MO Center= -1.3D+00, -7.7D-01, 7.3D-03, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565247 5 C s 118 0.452799 5 C s
126 0.050551 5 C s 130 -0.043260 5 C s
122 0.036227 5 C s 72 0.031307 3 C s
Vector 6 Occ=2.000000D+00 E=-1.022808D+01
MO Center= 7.4D-01, 5.7D-01, -2.9D-02, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564661 3 C s 60 0.452182 3 C s
72 -0.057120 3 C s 68 0.052258 3 C s
64 0.035949 3 C s 14 0.026692 1 C s
225 0.025902 8 C s
Vector 7 Occ=2.000000D+00 E=-1.022058D+01
MO Center= -5.9D-02, 1.7D+00, -1.1D-03, r^2= 4.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.562705 2 C s 31 0.450728 2 C s
1 0.048028 1 C s 39 0.043802 2 C s
35 0.040341 2 C s 2 0.038562 1 C s
130 -0.032251 5 C s
Vector 8 Occ=2.000000D+00 E=-1.021821D+01
MO Center= -2.0D+00, 4.5D-01, 4.1D-02, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.546839 6 C s 147 0.438120 6 C s
1 0.141611 1 C s 2 0.113543 1 C s
155 0.052932 6 C s 72 -0.035975 3 C s
151 0.035268 6 C s
Vector 9 Occ=2.000000D+00 E=-1.021700D+01
MO Center= -1.5D+00, 1.5D+00, 3.0D-02, r^2= 1.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.545006 1 C s 2 0.436640 1 C s
146 -0.142610 6 C s 147 -0.114182 6 C s
10 0.051752 1 C s 30 -0.045478 2 C s
14 -0.037085 1 C s 72 0.036631 3 C s
31 -0.036366 2 C s 6 0.034820 1 C s
Vector 10 Occ=2.000000D+00 E=-1.021528D+01
MO Center= 1.3D-01, -6.8D-01, -3.7D-02, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564997 4 C s 89 0.452580 4 C s
97 0.043573 4 C s 93 0.039065 4 C s
14 -0.033250 1 C s
Vector 11 Occ=2.000000D+00 E=-9.485136D+00
MO Center= -2.0D+00, -2.3D+00, 1.6D-02, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.612123 7 Cl s 177 0.500742 7 Cl s
176 -0.327278 7 Cl s 175 -0.121773 7 Cl s
Vector 12 Occ=2.000000D+00 E=-7.249610D+00
MO Center= -2.0D+00, -2.3D+00, 1.6D-02, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 1.109069 7 Cl py 181 0.539854 7 Cl px
185 0.299926 7 Cl py 184 0.145993 7 Cl px
188 0.047502 7 Cl py
Vector 13 Occ=2.000000D+00 E=-7.239963D+00
MO Center= -2.0D+00, -2.3D+00, 1.6D-02, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.233244 7 Cl pz 186 0.333369 7 Cl pz
189 0.052124 7 Cl pz 181 0.039755 7 Cl px
Vector 14 Occ=2.000000D+00 E=-7.239540D+00
MO Center= -2.0D+00, -2.3D+00, 1.6D-02, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 1.108817 7 Cl px 182 -0.539944 7 Cl py
184 0.299739 7 Cl px 185 -0.145960 7 Cl py
187 0.046774 7 Cl px 183 -0.041436 7 Cl pz
Vector 15 Occ=2.000000D+00 E=-1.122294D+00
MO Center= 2.6D+00, 1.1D+00, 1.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 0.415836 10 O s 279 0.259045 10 O s
246 0.251462 9 O s 217 0.219391 8 C s
250 0.140113 9 O s 271 -0.139655 10 O s
213 -0.096384 8 C s 221 0.092337 8 C s
270 -0.090602 10 O s 242 -0.085405 9 O s
Vector 16 Occ=2.000000D+00 E=-1.041883D+00
MO Center= 2.7D+00, 5.3D-01, -1.2D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 0.411435 9 O s 275 -0.318019 10 O s
250 0.285626 9 O s 279 -0.199858 10 O s
242 -0.141268 9 O s 219 -0.119578 8 C py
271 0.106479 10 O s 217 0.103233 8 C s
215 -0.100473 8 C py 241 -0.091737 9 O s
Vector 17 Occ=2.000000D+00 E=-9.202774D-01
MO Center= -1.1D+00, -4.4D-01, 5.2D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.321691 7 Cl s 122 0.267736 5 C s
93 0.195806 4 C s 151 0.191097 6 C s
178 -0.182650 7 Cl s 35 0.147254 2 C s
64 0.141143 3 C s 6 0.137454 1 C s
180 0.122706 7 Cl s 126 0.103475 5 C s
Vector 18 Occ=2.000000D+00 E=-8.671293D-01
MO Center= -1.0D+00, -5.5D-01, 5.5D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.478823 7 Cl s 178 -0.270024 7 Cl s
35 -0.206225 2 C s 64 -0.203789 3 C s
180 0.197898 7 Cl s 6 -0.166914 1 C s
177 -0.149623 7 Cl s 196 0.139265 7 Cl s
122 0.083357 5 C s 43 -0.081248 2 C s
Vector 19 Occ=2.000000D+00 E=-7.993512D-01
MO Center= -5.6D-01, 5.3D-01, 1.4D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.263959 6 C s 64 -0.257183 3 C s
6 0.253522 1 C s 93 -0.211052 4 C s
155 0.102765 6 C s 147 -0.098824 6 C s
60 0.095743 3 C s 2 -0.092669 1 C s
68 -0.089621 3 C s 217 -0.089679 8 C s
Vector 20 Occ=2.000000D+00 E=-7.682447D-01
MO Center= -7.6D-01, 6.2D-03, 1.5D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.342101 7 Cl s 35 0.271870 2 C s
122 -0.230640 5 C s 93 -0.210195 4 C s
178 -0.190364 7 Cl s 180 0.155532 7 Cl s
151 -0.123648 6 C s 6 0.114975 1 C s
196 0.109998 7 Cl s 177 -0.105425 7 Cl s
Vector 21 Occ=2.000000D+00 E=-6.794635D-01
MO Center= 3.1D-01, 5.9D-01, 3.7D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.249865 8 C s 151 0.226450 6 C s
93 -0.170036 4 C s 64 0.154607 3 C s
246 -0.126979 9 O s 250 -0.120667 9 O s
35 -0.120029 2 C s 123 -0.109331 5 C px
65 0.105838 3 C px 277 -0.102164 10 O py
Vector 22 Occ=2.000000D+00 E=-6.409995D-01
MO Center= -6.0D-01, 6.2D-01, 1.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.244437 1 C s 122 -0.198057 5 C s
35 -0.184478 2 C s 93 0.170853 4 C s
153 0.140965 6 C py 179 0.130602 7 Cl s
66 -0.122216 3 C py 300 0.106091 11 H s
149 0.100046 6 C py 10 0.096888 1 C s
Vector 23 Occ=2.000000D+00 E=-6.326216D-01
MO Center= 1.8D+00, 1.2D+00, 2.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.252088 10 O py 273 0.172137 10 O py
72 -0.164817 3 C s 281 0.163220 10 O py
340 0.151505 15 H s 217 -0.142245 8 C s
278 0.129969 10 O pz 122 -0.127563 5 C s
339 0.127012 15 H s 218 -0.115658 8 C px
Vector 24 Occ=2.000000D+00 E=-5.756524D-01
MO Center= 1.3D-02, 5.3D-01, 5.6D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.160319 3 C px 179 -0.152096 7 Cl s
37 0.146613 2 C py 122 0.136698 5 C s
217 0.132508 8 C s 95 -0.123481 4 C py
310 0.122142 12 H s 64 -0.113884 3 C s
61 0.110628 3 C px 180 -0.110332 7 Cl s
Vector 25 Occ=2.000000D+00 E=-5.270166D-01
MO Center= -5.0D-01, 4.7D-01, 1.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.178093 6 C px 330 -0.150201 14 H s
217 0.136225 8 C s 148 0.126890 6 C px
6 0.125075 1 C s 122 0.125139 5 C s
329 -0.123523 14 H s 93 -0.114728 4 C s
151 -0.109496 6 C s 35 -0.101178 2 C s
Vector 26 Occ=2.000000D+00 E=-5.113667D-01
MO Center= -3.3D-01, 4.5D-01, -7.7D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.170846 6 C py 66 0.167719 3 C py
123 0.161949 5 C px 36 0.150202 2 C px
7 -0.144451 1 C px 94 -0.142602 4 C px
62 0.118277 3 C py 149 0.118479 6 C py
119 0.114428 5 C px 32 0.105912 2 C px
Vector 27 Occ=2.000000D+00 E=-4.789238D-01
MO Center= -8.5D-01, 2.5D-01, 9.7D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.203278 7 Cl py 8 0.150927 1 C py
64 0.151678 3 C s 182 -0.142227 7 Cl py
151 -0.122128 6 C s 180 -0.116836 7 Cl s
300 0.115871 11 H s 124 -0.114270 5 C py
299 0.110903 11 H s 188 0.106619 7 Cl py
Vector 28 Occ=2.000000D+00 E=-4.722727D-01
MO Center= 2.2D+00, 5.8D-01, -6.7D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.225954 1 C s 220 -0.221646 8 C pz
278 -0.158338 10 O pz 248 0.153607 9 O py
216 -0.150026 8 C pz 282 -0.131950 10 O pz
250 -0.130009 9 O s 277 0.125496 10 O py
72 -0.121661 3 C s 246 -0.117363 9 O s
Vector 29 Occ=2.000000D+00 E=-4.621521D-01
MO Center= -6.4D-01, 7.2D-02, -2.2D-03, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.180129 7 Cl py 95 -0.145095 4 C py
320 0.142051 13 H s 124 -0.133181 5 C py
37 -0.126415 2 C py 182 -0.123047 7 Cl py
300 -0.121736 11 H s 8 -0.119445 1 C py
7 0.113125 1 C px 180 -0.112328 7 Cl s
Vector 30 Occ=2.000000D+00 E=-4.614433D-01
MO Center= 2.2D+00, 8.4D-02, -2.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 0.238285 9 O s 246 0.195575 9 O s
219 0.187838 8 C py 248 -0.175696 9 O py
14 0.171703 1 C s 249 -0.171142 9 O pz
247 0.138076 9 O px 278 -0.132569 10 O pz
215 0.130851 8 C py 244 -0.127802 9 O py
Vector 31 Occ=2.000000D+00 E=-4.219013D-01
MO Center= -3.7D-01, 1.1D-01, 3.7D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.182358 7 Cl pz 125 0.175914 5 C pz
154 0.133868 6 C pz 130 -0.126560 5 C s
96 0.120529 4 C pz 14 0.118155 1 C s
183 -0.114078 7 Cl pz 225 -0.114463 8 C s
121 0.111986 5 C pz 129 0.112425 5 C pz
Vector 32 Occ=2.000000D+00 E=-4.208522D-01
MO Center= 1.3D-01, 8.6D-01, 1.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 -0.226257 10 O px 72 0.218738 3 C s
130 -0.192429 5 C s 280 -0.176031 10 O px
152 -0.156304 6 C px 272 -0.156899 10 O px
279 -0.151630 10 O s 36 -0.124099 2 C px
7 0.117845 1 C px 330 0.113783 14 H s
Vector 33 Occ=2.000000D+00 E=-3.971713D-01
MO Center= 7.4D-01, 4.6D-01, 4.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 0.201363 10 O px 130 0.173913 5 C s
72 -0.163816 3 C s 218 -0.160021 8 C px
280 0.159217 10 O px 279 0.150449 10 O s
225 0.149582 8 C s 248 -0.148668 9 O py
272 0.140638 10 O px 94 -0.137674 4 C px
Vector 34 Occ=2.000000D+00 E=-3.931443D-01
MO Center= -5.9D-01, 2.6D-01, -6.9D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.178088 3 C py 95 -0.166719 4 C py
191 -0.150617 7 Cl py 37 -0.147138 2 C py
153 -0.145041 6 C py 8 0.138169 1 C py
190 -0.131033 7 Cl px 62 0.125373 3 C py
124 0.124743 5 C py 300 0.119751 11 H s
Vector 35 Occ=2.000000D+00 E=-3.600053D-01
MO Center= -9.8D-01, -6.2D-01, 2.9D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.405081 7 Cl pz 183 -0.250873 7 Cl pz
195 0.245942 7 Cl pz 189 0.188052 7 Cl pz
72 0.171331 3 C s 38 -0.158938 2 C pz
67 -0.128197 3 C pz 9 -0.121358 1 C pz
42 -0.119105 2 C pz 34 -0.104253 2 C pz
Vector 36 Occ=2.000000D+00 E=-3.415923D-01
MO Center= 2.5D+00, 7.6D-01, -3.0D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.790084 3 C s 14 -0.488258 1 C s
130 -0.297581 5 C s 44 -0.293837 2 C px
278 0.279123 10 O pz 249 -0.261504 9 O pz
282 0.254983 10 O pz 253 -0.219490 9 O pz
274 0.190854 10 O pz 102 -0.181100 4 C px
Vector 37 Occ=2.000000D+00 E=-3.329037D-01
MO Center= -1.9D+00, -2.1D+00, 1.1D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.486341 7 Cl px 193 0.327669 7 Cl px
181 -0.304446 7 Cl px 191 -0.241813 7 Cl py
187 0.231978 7 Cl px 14 -0.225721 1 C s
194 -0.162758 7 Cl py 182 0.151618 7 Cl py
97 -0.123583 4 C s 155 0.117096 6 C s
Vector 38 Occ=2.000000D+00 E=-3.033759D-01
MO Center= 1.5D+00, 1.9D-01, -2.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.266796 9 O px 251 0.241846 9 O px
243 0.184631 9 O px 248 0.175822 9 O py
252 0.153151 9 O py 72 0.149913 3 C s
130 -0.149609 5 C s 244 0.122471 9 O py
9 -0.118211 1 C pz 154 -0.118096 6 C pz
Vector 39 Occ=2.000000D+00 E=-2.907967D-01
MO Center= 6.5D-01, 2.6D-01, -1.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.214128 9 O px 251 0.195083 9 O px
67 -0.174124 3 C pz 154 0.163622 6 C pz
96 -0.157430 4 C pz 9 0.152409 1 C pz
243 0.148239 9 O px 71 -0.135373 3 C pz
249 0.135471 9 O pz 158 0.134550 6 C pz
Vector 40 Occ=2.000000D+00 E=-2.776203D-01
MO Center= -1.0D+00, -3.7D-01, 9.6D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.324244 7 Cl pz 195 0.235239 7 Cl pz
125 -0.200771 5 C pz 38 0.198174 2 C pz
183 -0.197607 7 Cl pz 42 0.176028 2 C pz
129 -0.167211 5 C pz 189 0.151946 7 Cl pz
96 -0.145298 4 C pz 34 0.131057 2 C pz
Vector 41 Occ=0.000000D+00 E=-7.827801D-02
MO Center= 2.4D-01, 4.5D-01, -3.6D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.388123 3 C pz 162 0.288689 6 C pz
158 0.278757 6 C pz 71 0.251701 3 C pz
46 -0.228071 2 C pz 224 0.209918 8 C pz
154 0.202615 6 C pz 67 0.193817 3 C pz
104 -0.189358 4 C pz 42 -0.181933 2 C pz
Vector 42 Occ=0.000000D+00 E=-5.174125D-02
MO Center= -6.1D-01, 4.8D-01, 4.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 -0.438036 2 C pz 17 0.424907 1 C pz
133 -0.384450 5 C pz 104 0.334958 4 C pz
13 0.317004 1 C pz 129 -0.315900 5 C pz
42 -0.297019 2 C pz 100 0.297963 4 C pz
341 -0.240339 15 H s 283 0.228820 10 O s
Vector 43 Occ=0.000000D+00 E=-2.693456D-02
MO Center= 9.6D-02, 2.7D+00, 4.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 -1.545225 11 H s 225 1.476551 8 C s
312 -1.360174 12 H s 43 1.211792 2 C s
132 1.197304 5 C py 73 -1.092220 3 C px
15 -1.082311 1 C px 72 -0.922508 3 C s
130 0.876967 5 C s 196 0.807323 7 Cl s
Vector 44 Occ=0.000000D+00 E=-6.402021D-03
MO Center= -1.5D+00, 1.2D+00, 3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.535374 5 C s 332 -2.084558 14 H s
196 -1.793878 7 Cl s 302 -1.799032 11 H s
160 -1.451838 6 C px 72 -1.428507 3 C s
45 -1.382709 2 C py 312 1.379966 12 H s
16 1.088527 1 C py 342 0.878978 15 H s
Vector 45 Occ=0.000000D+00 E= 9.872189D-05
MO Center= -2.3D+00, -1.6D+00, 4.3D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 5.874846 7 Cl s 132 4.814509 5 C py
72 -2.638576 3 C s 160 -2.184560 6 C px
131 2.160516 5 C px 225 2.078732 8 C s
332 -2.066418 14 H s 198 1.675279 7 Cl py
16 1.419373 1 C py 73 -1.250782 3 C px
Vector 46 Occ=0.000000D+00 E= 9.080280D-03
MO Center= -5.7D-01, 4.6D-01, 2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.553843 5 C s 14 -3.705696 1 C s
72 -3.215435 3 C s 322 -2.931230 13 H s
132 2.324321 5 C py 225 2.328891 8 C s
302 2.335455 11 H s 102 2.037987 4 C px
312 1.889822 12 H s 103 -1.808514 4 C py
Vector 47 Occ=0.000000D+00 E= 1.882498D-02
MO Center= 4.8D-01, 2.8D-01, -1.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.600832 1 C s 130 -2.328472 5 C s
322 1.204518 13 H s 103 1.112836 4 C py
74 -0.892154 3 C py 162 -0.857889 6 C pz
161 -0.818881 6 C py 132 -0.766773 5 C py
17 0.624894 1 C pz 102 -0.614277 4 C px
Vector 48 Occ=0.000000D+00 E= 2.407389D-02
MO Center= -4.6D-01, 7.4D-01, -3.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.575900 3 C s 14 -7.644873 1 C s
103 -3.994324 4 C py 332 3.879670 14 H s
322 -3.553985 13 H s 132 3.465390 5 C py
160 3.339997 6 C px 312 -2.983197 12 H s
15 -2.723032 1 C px 73 -2.667328 3 C px
Vector 49 Occ=0.000000D+00 E= 3.217739D-02
MO Center= -9.7D-01, 1.4D+00, 3.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 5.054992 11 H s 312 -4.418389 12 H s
16 -3.477253 1 C py 332 -3.459981 14 H s
15 2.844069 1 C px 45 2.585398 2 C py
103 2.415655 4 C py 160 -2.408595 6 C px
322 2.304863 13 H s 132 -2.059600 5 C py
Vector 50 Occ=0.000000D+00 E= 4.180685D-02
MO Center= -3.2D-01, -1.9D-01, -5.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.119386 3 C s 130 -6.060200 5 C s
102 -2.631524 4 C px 132 2.591911 5 C py
15 -2.567444 1 C px 14 -2.303446 1 C s
196 2.226787 7 Cl s 161 -2.111373 6 C py
322 1.711341 13 H s 73 -1.504685 3 C px
Vector 51 Occ=0.000000D+00 E= 4.595558D-02
MO Center= 1.2D-01, 4.9D-01, 4.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.865672 7 Cl s 312 -4.020218 12 H s
132 3.623140 5 C py 130 -3.428415 5 C s
45 2.691582 2 C py 131 2.410326 5 C px
322 1.952268 13 H s 159 -1.754693 6 C s
302 1.739241 11 H s 225 1.566697 8 C s
Vector 52 Occ=0.000000D+00 E= 6.158398D-02
MO Center= -4.4D-01, -7.0D-02, -3.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.701451 3 C s 312 -3.535308 12 H s
196 -2.967885 7 Cl s 16 -2.824981 1 C py
130 -2.805893 5 C s 45 2.743991 2 C py
302 2.701600 11 H s 132 -2.599967 5 C py
342 2.166771 15 H s 14 -2.104479 1 C s
Vector 53 Occ=0.000000D+00 E= 7.189289D-02
MO Center= 5.5D-01, 9.0D-01, 2.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.143517 3 C s 225 -7.400909 8 C s
132 -5.745406 5 C py 196 -5.587626 7 Cl s
159 4.776977 6 C s 131 -3.775690 5 C px
130 -3.091689 5 C s 302 2.727172 11 H s
226 2.628594 8 C px 74 -2.132537 3 C py
Vector 54 Occ=0.000000D+00 E= 7.357321D-02
MO Center= 2.3D-01, 2.2D-01, 3.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.337536 3 C s 225 -7.229045 8 C s
159 6.387836 6 C s 196 -5.358183 7 Cl s
14 -4.824115 1 C s 132 -3.850109 5 C py
131 -3.488939 5 C px 43 -3.050120 2 C s
226 2.998441 8 C px 15 2.873403 1 C px
Vector 55 Occ=0.000000D+00 E= 7.855744D-02
MO Center= -2.8D-01, -2.0D-01, 4.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.074047 3 C s 225 -10.124334 8 C s
159 9.703676 6 C s 43 -7.679281 2 C s
130 -6.234605 5 C s 73 6.177613 3 C px
16 5.157592 1 C py 102 -4.415543 4 C px
132 4.062018 5 C py 15 3.852944 1 C px
Vector 56 Occ=0.000000D+00 E= 8.383403D-02
MO Center= 1.6D-01, 1.4D+00, 3.2D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 12.504612 8 C s 72 -10.135684 3 C s
43 9.754073 2 C s 14 9.646965 1 C s
159 -8.265833 6 C s 161 -7.347477 6 C py
15 -4.815067 1 C px 312 -4.482610 12 H s
16 -4.091586 1 C py 73 -3.948123 3 C px
Vector 57 Occ=0.000000D+00 E= 9.377473D-02
MO Center= 4.2D-01, 1.8D-01, -2.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -15.072274 5 C s 72 13.807115 3 C s
225 -13.401458 8 C s 159 8.953982 6 C s
14 6.515500 1 C s 73 5.581721 3 C px
312 -5.322848 12 H s 44 4.813288 2 C px
102 -4.696091 4 C px 45 4.376293 2 C py
Vector 58 Occ=0.000000D+00 E= 9.757899D-02
MO Center= 3.1D-03, 8.2D-01, -9.9D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 10.042855 8 C s 72 -8.361074 3 C s
159 -7.722740 6 C s 226 -5.016452 8 C px
16 -4.718148 1 C py 302 4.712793 11 H s
44 -4.325895 2 C px 131 3.939337 5 C px
161 -3.212655 6 C py 101 -3.053566 4 C s
Vector 59 Occ=0.000000D+00 E= 1.015229D-01
MO Center= -1.7D+00, 1.9D+00, 1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 -8.080661 11 H s 16 7.386286 1 C py
130 6.033786 5 C s 132 6.029728 5 C py
14 -5.774360 1 C s 225 5.735040 8 C s
74 5.084067 3 C py 73 -4.985462 3 C px
15 -4.682605 1 C px 44 -4.077348 2 C px
Vector 60 Occ=0.000000D+00 E= 1.102970D-01
MO Center= -4.4D-01, 1.4D+00, -1.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.001689 3 C s 130 -19.283409 5 C s
225 -8.475846 8 C s 312 -8.428910 12 H s
196 7.836032 7 Cl s 45 7.316386 2 C py
160 6.621329 6 C px 132 5.829338 5 C py
332 5.247095 14 H s 102 -5.107634 4 C px
Vector 61 Occ=0.000000D+00 E= 1.117723D-01
MO Center= -8.3D-01, -1.3D-01, -6.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.643423 3 C s 130 -12.906324 5 C s
225 -9.047339 8 C s 159 5.570086 6 C s
160 4.817113 6 C px 332 4.531493 14 H s
226 3.272731 8 C px 103 -3.058520 4 C py
73 2.875269 3 C px 43 -2.614336 2 C s
Vector 62 Occ=0.000000D+00 E= 1.184107D-01
MO Center= -6.8D-01, 2.6D-02, 1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.237779 1 C s 225 -4.100210 8 C s
196 -3.755985 7 Cl s 132 -3.545143 5 C py
159 3.133385 6 C s 162 2.914803 6 C pz
73 2.762362 3 C px 15 2.449039 1 C px
72 -2.312068 3 C s 44 2.279683 2 C px
Vector 63 Occ=0.000000D+00 E= 1.212637D-01
MO Center= -2.4D+00, -1.5D-02, -3.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 33.593143 1 C s 72 -20.945573 3 C s
130 -15.326917 5 C s 131 11.454891 5 C px
160 -10.787212 6 C px 161 -9.823695 6 C py
332 -9.529404 14 H s 44 8.828302 2 C px
15 7.681664 1 C px 196 7.455287 7 Cl s
Vector 64 Occ=0.000000D+00 E= 1.224456D-01
MO Center= -2.4D-01, -5.3D-01, -4.0D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.081151 3 C s 196 7.743143 7 Cl s
14 -7.294927 1 C s 132 7.121544 5 C py
225 6.879794 8 C s 130 -5.870724 5 C s
44 -5.609593 2 C px 159 -5.000362 6 C s
103 -4.475239 4 C py 73 -3.951266 3 C px
Vector 65 Occ=0.000000D+00 E= 1.250749D-01
MO Center= -7.4D-01, -3.9D-01, -5.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.303991 5 C s 225 5.014485 8 C s
14 -4.553678 1 C s 72 -4.030975 3 C s
160 -4.019399 6 C px 159 -2.415454 6 C s
332 -2.348722 14 H s 75 -2.213226 3 C pz
44 -2.155131 2 C px 228 1.856304 8 C pz
Vector 66 Occ=0.000000D+00 E= 1.279792D-01
MO Center= -4.7D-01, -3.9D-01, 3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 5.351247 4 C py 14 -4.661493 1 C s
130 4.068484 5 C s 322 3.634466 13 H s
225 -3.244319 8 C s 75 3.042537 3 C pz
161 2.923934 6 C py 196 -2.873583 7 Cl s
43 -2.697550 2 C s 132 -2.701410 5 C py
Vector 67 Occ=0.000000D+00 E= 1.325448D-01
MO Center= 4.1D-01, -1.2D+00, -8.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.593974 1 C s 103 11.789700 4 C py
72 -11.494968 3 C s 322 11.034291 13 H s
130 -10.637287 5 C s 132 -7.995579 5 C py
225 -6.520144 8 C s 44 5.991415 2 C px
73 5.985692 3 C px 74 -5.982271 3 C py
Vector 68 Occ=0.000000D+00 E= 1.468658D-01
MO Center= 5.8D-01, 6.1D-01, -2.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.940568 5 C s 312 9.067413 12 H s
16 8.172320 1 C py 45 -7.692593 2 C py
43 -7.256870 2 C s 161 6.904623 6 C py
302 -5.862862 11 H s 14 -5.099584 1 C s
72 -4.958919 3 C s 227 4.889063 8 C py
Vector 69 Occ=0.000000D+00 E= 1.562079D-01
MO Center= -1.4D-01, 4.7D-01, 8.7D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.312678 5 C s 72 -21.126303 3 C s
15 10.368168 1 C px 103 7.901407 4 C py
161 7.397338 6 C py 196 -6.919751 7 Cl s
302 5.608519 11 H s 160 -5.504223 6 C px
73 4.840034 3 C px 102 4.834409 4 C px
Vector 70 Occ=0.000000D+00 E= 1.594730D-01
MO Center= -3.6D-01, 1.5D-01, 1.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.859643 3 C s 225 -15.387170 8 C s
159 11.869535 6 C s 14 -9.307353 1 C s
161 8.948117 6 C py 15 8.432163 1 C px
43 -5.624029 2 C s 302 5.347146 11 H s
226 5.184199 8 C px 312 -4.480252 12 H s
Vector 71 Occ=0.000000D+00 E= 1.630323D-01
MO Center= -1.2D-01, 1.1D+00, 2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.466143 5 C s 16 14.360148 1 C py
14 -12.464379 1 C s 43 -10.180449 2 C s
45 -9.179168 2 C py 161 9.109512 6 C py
159 8.544243 6 C s 102 7.985616 4 C px
225 -7.267015 8 C s 302 -6.261492 11 H s
Vector 72 Occ=0.000000D+00 E= 1.714967D-01
MO Center= -7.0D-01, 1.5D-01, -1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -27.193137 5 C s 14 25.866169 1 C s
225 -17.100783 8 C s 159 11.501778 6 C s
161 -11.420410 6 C py 44 10.413727 2 C px
73 8.019010 3 C px 131 7.802628 5 C px
196 7.091015 7 Cl s 43 -6.122881 2 C s
Vector 73 Occ=0.000000D+00 E= 1.772750D-01
MO Center= -1.9D-01, 7.3D-01, -4.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 34.066114 5 C s 72 -18.509325 3 C s
161 11.557412 6 C py 14 -10.647699 1 C s
102 10.286772 4 C px 15 9.875042 1 C px
16 7.588998 1 C py 75 6.901137 3 C pz
46 -5.939759 2 C pz 159 5.805078 6 C s
Vector 74 Occ=0.000000D+00 E= 1.814306D-01
MO Center= -3.9D-01, -4.5D-02, 1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.469345 5 C s 72 -19.292683 3 C s
133 7.588321 5 C pz 161 7.487407 6 C py
102 7.050643 4 C px 14 -6.015429 1 C s
16 5.259545 1 C py 15 4.873056 1 C px
162 -4.735056 6 C pz 74 4.686359 3 C py
Vector 75 Occ=0.000000D+00 E= 1.930599D-01
MO Center= -3.0D-01, 1.2D+00, 2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 53.688248 3 C s 14 -38.276284 1 C s
130 -18.277320 5 C s 44 -15.328303 2 C px
102 -14.082566 4 C px 132 13.901605 5 C py
103 -12.134707 4 C py 45 9.708692 2 C py
196 9.673212 7 Cl s 15 -6.477381 1 C px
Vector 76 Occ=0.000000D+00 E= 1.981063D-01
MO Center= -3.2D-02, 4.7D-01, 2.2D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 60.379123 3 C s 14 -35.138872 1 C s
131 -19.523453 5 C px 196 -16.912751 7 Cl s
225 -16.797387 8 C s 130 -12.309180 5 C s
44 -11.298387 2 C px 159 9.694362 6 C s
160 8.955924 6 C px 103 -8.548428 4 C py
Vector 77 Occ=0.000000D+00 E= 2.005421D-01
MO Center= -3.8D-01, 3.0D-01, 4.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 45.359911 1 C s 130 -27.823271 5 C s
132 -24.420812 5 C py 196 -17.375587 7 Cl s
225 -15.932344 8 C s 73 15.267756 3 C px
74 -11.738750 3 C py 161 -10.851605 6 C py
159 9.803435 6 C s 16 -9.246141 1 C py
Vector 78 Occ=0.000000D+00 E= 2.076458D-01
MO Center= 1.2D+00, 7.4D-01, 6.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.853792 1 C s 43 15.088202 2 C s
225 12.778117 8 C s 159 -12.672329 6 C s
161 -12.241202 6 C py 130 -10.738033 5 C s
15 -9.792886 1 C px 16 -9.055828 1 C py
72 -9.049696 3 C s 73 -6.537149 3 C px
Vector 79 Occ=0.000000D+00 E= 2.153484D-01
MO Center= -7.1D-01, 6.8D-01, -5.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 34.870713 3 C s 130 -32.227190 5 C s
15 -24.562375 1 C px 43 24.297503 2 C s
159 -24.324232 6 C s 73 -21.672159 3 C px
225 15.804856 8 C s 161 -13.784724 6 C py
45 13.566843 2 C py 16 -12.719873 1 C py
Vector 80 Occ=0.000000D+00 E= 2.361842D-01
MO Center= 6.0D-01, 1.2D+00, -1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 53.021528 8 C s 72 -47.306432 3 C s
159 -45.243930 6 C s 43 24.071320 2 C s
73 -20.657594 3 C px 16 -16.305371 1 C py
44 -15.889075 2 C px 15 -13.651573 1 C px
130 12.644054 5 C s 226 -12.698158 8 C px
Vector 81 Occ=0.000000D+00 E= 2.436984D-01
MO Center= -7.8D-01, 2.7D-01, 6.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.409623 1 C s 72 -22.735971 3 C s
43 22.408914 2 C s 161 -21.159600 6 C py
196 -20.063789 7 Cl s 225 17.017613 8 C s
159 -14.468287 6 C s 132 -12.811561 5 C py
16 -10.920018 1 C py 15 -10.534664 1 C px
Vector 82 Occ=0.000000D+00 E= 2.469599D-01
MO Center= 5.6D-02, 2.8D-01, -9.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 44.481091 8 C s 130 39.978296 5 C s
159 -34.855721 6 C s 72 -33.006959 3 C s
73 -23.309062 3 C px 43 21.225120 2 C s
14 -18.895079 1 C s 196 -16.779470 7 Cl s
44 -16.129105 2 C px 15 -15.354484 1 C px
Vector 83 Occ=0.000000D+00 E= 2.539251D-01
MO Center= -2.2D-01, 3.2D-01, 2.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 22.437246 8 C s 159 -19.636933 6 C s
130 -15.918304 5 C s 161 -15.794714 6 C py
14 15.220326 1 C s 72 -14.527024 3 C s
43 12.712634 2 C s 15 -12.569519 1 C px
131 10.292216 5 C px 132 7.167446 5 C py
Vector 84 Occ=0.000000D+00 E= 2.611240D-01
MO Center= -1.8D-01, 9.8D-02, -1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 39.564424 5 C s 72 -25.768923 3 C s
15 13.825401 1 C px 161 11.855015 6 C py
102 10.605603 4 C px 14 -9.944846 1 C s
160 -9.182714 6 C px 159 8.878433 6 C s
43 -7.696357 2 C s 16 7.499239 1 C py
Vector 85 Occ=0.000000D+00 E= 2.639549D-01
MO Center= -8.1D-02, 7.3D-01, -3.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 47.346355 3 C s 14 -31.321286 1 C s
130 -16.976557 5 C s 103 -15.277916 4 C py
45 14.893946 2 C py 44 -14.181861 2 C px
15 -13.221582 1 C px 131 -12.176670 5 C px
16 -11.245546 1 C py 43 11.035168 2 C s
Vector 86 Occ=0.000000D+00 E= 2.720717D-01
MO Center= 1.8D+00, 8.6D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -24.411320 8 C s 14 23.487790 1 C s
159 22.666559 6 C s 44 18.019020 2 C px
73 17.990340 3 C px 43 -16.679067 2 C s
72 -16.018826 3 C s 15 15.433046 1 C px
196 10.740079 7 Cl s 131 7.162616 5 C px
Vector 87 Occ=0.000000D+00 E= 2.851159D-01
MO Center= 2.2D+00, 5.5D-02, -7.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.038698 6 C s 15 11.632020 1 C px
225 -11.327978 8 C s 44 9.022284 2 C px
43 -7.475740 2 C s 73 6.624756 3 C px
161 6.519649 6 C py 196 6.546532 7 Cl s
72 -6.471244 3 C s 130 6.072939 5 C s
Vector 88 Occ=0.000000D+00 E= 2.930101D-01
MO Center= 4.2D-01, 7.2D-01, 8.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -50.752229 3 C s 14 47.361084 1 C s
44 16.370774 2 C px 131 14.429523 5 C px
103 13.028434 4 C py 161 -10.400378 6 C py
160 -9.846236 6 C px 102 9.272779 4 C px
74 -9.071603 3 C py 15 8.162363 1 C px
Vector 89 Occ=0.000000D+00 E= 2.966214D-01
MO Center= 1.7D+00, 1.0D+00, 6.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 13.649713 1 C py 72 -12.796573 3 C s
45 -11.213404 2 C py 225 -10.715306 8 C s
130 10.433460 5 C s 14 9.560215 1 C s
44 8.631777 2 C px 159 7.962049 6 C s
302 -7.117598 11 H s 43 -7.004153 2 C s
Vector 90 Occ=0.000000D+00 E= 3.055092D-01
MO Center= 2.5D+00, 8.1D-01, -2.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.598967 3 C s 130 -16.012035 5 C s
14 -13.234617 1 C s 45 10.069427 2 C py
44 -7.800807 2 C px 131 -7.451390 5 C px
160 7.214898 6 C px 74 -7.085231 3 C py
227 6.492808 8 C py 15 -5.825615 1 C px
Vector 91 Occ=0.000000D+00 E= 3.104365D-01
MO Center= 1.7D+00, 1.6D-01, -2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 21.744205 5 C s 72 -16.881417 3 C s
73 -9.364237 3 C px 16 8.147348 1 C py
102 7.316343 4 C px 45 -5.840887 2 C py
196 -5.092408 7 Cl s 302 -4.637939 11 H s
103 4.213298 4 C py 74 3.974693 3 C py
Vector 92 Occ=0.000000D+00 E= 3.149036D-01
MO Center= -6.5D-03, 2.9D-01, 2.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 22.195277 8 C s 44 -17.347592 2 C px
159 -16.862250 6 C s 43 13.618011 2 C s
14 -13.075694 1 C s 103 -12.064668 4 C py
73 -11.998191 3 C px 196 -11.273985 7 Cl s
72 7.794172 3 C s 160 -7.808171 6 C px
Vector 93 Occ=0.000000D+00 E= 3.236713D-01
MO Center= 7.5D-02, 1.6D-01, -2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 23.318552 5 C s 225 -16.567516 8 C s
72 -14.935989 3 C s 43 -14.134771 2 C s
159 13.861107 6 C s 102 13.265132 4 C px
44 12.919325 2 C px 16 12.403739 1 C py
160 10.837292 6 C px 161 10.361502 6 C py
Vector 94 Occ=0.000000D+00 E= 3.362113D-01
MO Center= 1.4D+00, 1.2D+00, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.389727 3 C s 130 -17.083662 5 C s
159 11.931127 6 C s 73 11.810903 3 C px
225 -11.470672 8 C s 283 -11.017816 10 O s
16 9.120761 1 C py 102 -9.071010 4 C px
132 8.830076 5 C py 160 8.633454 6 C px
Vector 95 Occ=0.000000D+00 E= 3.453077D-01
MO Center= 6.5D-01, -1.0D-01, -4.0D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 28.754674 1 C s 130 -24.998720 5 C s
225 -19.509462 8 C s 73 15.642678 3 C px
159 14.763844 6 C s 102 -13.182463 4 C px
15 11.908674 1 C px 44 11.171706 2 C px
131 10.965424 5 C px 74 -10.069705 3 C py
Vector 96 Occ=0.000000D+00 E= 3.634527D-01
MO Center= 9.8D-01, 2.1D-02, -1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.209026 6 C s 43 -7.367585 2 C s
15 6.762240 1 C px 225 -6.611556 8 C s
73 6.484869 3 C px 161 5.937239 6 C py
283 -5.754495 10 O s 254 5.628740 9 O s
102 -5.579638 4 C px 39 -5.337050 2 C s
Vector 97 Occ=0.000000D+00 E= 3.835719D-01
MO Center= 2.9D-01, -2.6D-01, -4.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.105194 3 C s 130 -18.647576 5 C s
15 -11.511558 1 C px 14 -9.601222 1 C s
102 -8.263164 4 C px 44 -7.842133 2 C px
103 -7.387522 4 C py 43 6.759041 2 C s
73 -5.434564 3 C px 159 -5.375102 6 C s
Vector 98 Occ=0.000000D+00 E= 4.000973D-01
MO Center= -2.9D-01, 7.2D-01, 1.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.651425 1 C s 73 11.692813 3 C px
159 7.520372 6 C s 225 -7.127065 8 C s
132 -6.592256 5 C py 283 -6.524529 10 O s
72 -6.152452 3 C s 15 5.762545 1 C px
39 5.715796 2 C s 44 4.557709 2 C px
Vector 99 Occ=0.000000D+00 E= 4.076633D-01
MO Center= -6.3D-01, -5.1D-01, 6.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.610251 3 C s 130 -15.220125 5 C s
225 -13.516509 8 C s 159 9.464858 6 C s
102 -7.682147 4 C px 73 5.369513 3 C px
39 -4.702081 2 C s 43 -3.992155 2 C s
103 -3.848137 4 C py 227 -3.855046 8 C py
Vector 100 Occ=0.000000D+00 E= 4.145428D-01
MO Center= 1.9D-02, -1.3D-01, -8.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.004512 3 C s 130 -17.999572 5 C s
102 -6.486276 4 C px 16 -4.625055 1 C py
45 4.441229 2 C py 225 -4.284270 8 C s
126 3.987515 5 C s 97 3.590555 4 C s
10 -3.432932 1 C s 68 3.301197 3 C s
Vector 101 Occ=0.000000D+00 E= 4.161944D-01
MO Center= -9.0D-01, -1.1D+00, -2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.026391 5 C s 254 5.028606 9 O s
74 4.890911 3 C py 16 4.668248 1 C py
126 -4.578720 5 C s 102 -4.214301 4 C px
221 -3.614229 8 C s 14 -3.256780 1 C s
132 2.998844 5 C py 39 2.764626 2 C s
Vector 102 Occ=0.000000D+00 E= 4.273667D-01
MO Center= -7.5D-01, -7.7D-02, -1.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -16.672563 3 C s 14 16.238777 1 C s
225 13.177757 8 C s 43 9.929027 2 C s
159 -9.553205 6 C s 161 -8.049297 6 C py
16 -6.370081 1 C py 160 -6.040864 6 C px
97 5.220823 4 C s 332 -4.542636 14 H s
Vector 103 Occ=0.000000D+00 E= 4.378228D-01
MO Center= -5.3D-01, -6.7D-01, -9.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.885743 3 C s 159 6.343005 6 C s
102 -5.979757 4 C px 103 -5.252459 4 C py
73 4.890675 3 C px 225 -4.508395 8 C s
196 -4.473089 7 Cl s 227 -3.616163 8 C py
70 3.473606 3 C py 16 3.121955 1 C py
Vector 104 Occ=0.000000D+00 E= 4.416483D-01
MO Center= -1.4D+00, -1.3D+00, -2.6D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.784716 3 C s 130 -4.595182 5 C s
14 -3.037447 1 C s 44 -3.004835 2 C px
254 -2.910194 9 O s 126 2.818358 5 C s
10 2.310304 1 C s 103 -2.258583 4 C py
131 -2.035270 5 C px 45 1.960974 2 C py
Vector 105 Occ=0.000000D+00 E= 4.441029D-01
MO Center= -1.4D+00, -1.3D+00, 1.1D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -10.104653 8 C s 72 9.957500 3 C s
159 9.550256 6 C s 43 -7.681679 2 C s
73 7.217276 3 C px 14 -4.556255 1 C s
161 4.507474 6 C py 15 3.975143 1 C px
103 -3.798539 4 C py 16 3.617575 1 C py
Vector 106 Occ=0.000000D+00 E= 4.551408D-01
MO Center= -7.0D-01, 9.1D-01, 5.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.113573 3 C s 73 -13.812714 3 C px
43 11.679414 2 C s 159 -11.118629 6 C s
14 -10.438785 1 C s 225 7.472340 8 C s
15 -7.414401 1 C px 45 7.130282 2 C py
39 -6.090683 2 C s 130 -6.090353 5 C s
Vector 107 Occ=0.000000D+00 E= 4.635162D-01
MO Center= -6.4D-01, -8.0D-01, 1.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.003661 5 C s 72 -15.474904 3 C s
97 11.200712 4 C s 196 -9.916028 7 Cl s
14 -8.817528 1 C s 132 -8.533546 5 C py
161 8.318253 6 C py 103 7.266166 4 C py
131 -7.202158 5 C px 102 7.160060 4 C px
Vector 108 Occ=0.000000D+00 E= 4.721435D-01
MO Center= -8.7D-01, 1.6D-01, -2.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.231801 3 C s 130 -17.679078 5 C s
225 -9.273147 8 C s 102 -7.800042 4 C px
159 7.642630 6 C s 14 -7.361307 1 C s
155 -6.444069 6 C s 103 -5.781925 4 C py
196 5.541918 7 Cl s 132 5.299642 5 C py
Vector 109 Occ=0.000000D+00 E= 4.832206D-01
MO Center= -1.1D+00, -9.7D-02, 1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 17.686965 5 C s 72 -9.885807 3 C s
132 9.046242 5 C py 14 -7.913847 1 C s
196 7.947667 7 Cl s 15 7.181627 1 C px
10 6.853075 1 C s 161 6.823818 6 C py
159 6.582116 6 C s 160 -6.117885 6 C px
Vector 110 Occ=0.000000D+00 E= 4.886881D-01
MO Center= -4.6D-01, -1.4D-01, 1.1D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.796734 1 C s 130 -5.513526 5 C s
102 -4.971803 4 C px 10 -4.744337 1 C s
73 4.055363 3 C px 321 3.843598 13 H s
97 3.749906 4 C s 99 3.415360 4 C py
40 -3.357076 2 C px 45 -3.354446 2 C py
Vector 111 Occ=0.000000D+00 E= 4.969932D-01
MO Center= 1.8D-01, 6.4D-01, 2.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.071547 3 C s 225 -18.180019 8 C s
159 15.435609 6 C s 221 -14.764806 8 C s
43 -11.620739 2 C s 130 -10.721725 5 C s
73 8.021414 3 C px 16 7.504081 1 C py
39 6.258221 2 C s 102 -6.022063 4 C px
Vector 112 Occ=0.000000D+00 E= 5.033258D-01
MO Center= -6.7D-01, 1.1D+00, 9.1D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.956561 3 C s 130 -17.522850 5 C s
225 -16.243624 8 C s 159 10.132918 6 C s
221 -8.039996 8 C s 131 -6.046131 5 C px
283 5.408332 10 O s 102 -5.254263 4 C px
132 -4.204841 5 C py 14 -4.109922 1 C s
Vector 113 Occ=0.000000D+00 E= 5.182728D-01
MO Center= -1.9D-01, 4.4D-01, 2.5D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.369270 3 C s 130 -16.016230 5 C s
225 -15.951813 8 C s 159 9.840819 6 C s
131 -6.047761 5 C px 68 -4.980922 3 C s
102 -4.797861 4 C px 196 -4.694541 7 Cl s
126 4.562478 5 C s 226 4.503374 8 C px
Vector 114 Occ=0.000000D+00 E= 5.270202D-01
MO Center= -9.5D-01, -8.4D-01, 5.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.240659 3 C s 130 -22.672227 5 C s
196 -20.200108 7 Cl s 132 -17.019723 5 C py
126 12.132498 5 C s 131 -10.211555 5 C px
225 -9.925623 8 C s 43 6.917699 2 C s
16 -6.862875 1 C py 102 -6.364965 4 C px
Vector 115 Occ=0.000000D+00 E= 5.374758D-01
MO Center= 1.7D-01, 9.3D-01, 4.1D-03, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 8.696923 8 C s 196 -7.661794 7 Cl s
159 -7.522231 6 C s 132 -5.730136 5 C py
44 -5.630182 2 C px 43 5.597591 2 C s
72 -5.577785 3 C s 341 5.010168 15 H s
283 -4.074423 10 O s 221 3.721695 8 C s
Vector 116 Occ=0.000000D+00 E= 5.505171D-01
MO Center= 4.5D-02, 3.9D-01, -2.1D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 10.913415 8 C s 72 -9.617886 3 C s
159 -8.229931 6 C s 132 5.371007 5 C py
155 -5.049701 6 C s 196 4.482798 7 Cl s
73 -4.261932 3 C px 43 4.203646 2 C s
97 4.011332 4 C s 221 3.990689 8 C s
Vector 117 Occ=0.000000D+00 E= 5.621532D-01
MO Center= 3.8D-01, 1.8D-01, -6.1D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.938722 3 C s 14 -11.860170 1 C s
68 -10.483850 3 C s 225 -10.391089 8 C s
130 -8.838198 5 C s 159 7.491360 6 C s
39 5.968906 2 C s 43 -5.538037 2 C s
131 -4.556495 5 C px 102 -4.507450 4 C px
Vector 118 Occ=0.000000D+00 E= 5.751355D-01
MO Center= -8.0D-02, 3.0D-01, 1.8D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.548632 3 C s 130 -15.630541 5 C s
10 10.238162 1 C s 15 -9.445891 1 C px
102 -8.627393 4 C px 45 8.312041 2 C py
14 -8.164683 1 C s 159 -7.462440 6 C s
155 -7.341208 6 C s 44 -7.118587 2 C px
Vector 119 Occ=0.000000D+00 E= 5.793918D-01
MO Center= -5.2D-01, 5.7D-01, 1.1D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 5.922230 8 C s 14 -4.800955 1 C s
130 4.402482 5 C s 16 3.492996 1 C py
10 3.456395 1 C s 68 -3.208741 3 C s
102 2.172310 4 C px 132 2.023594 5 C py
161 1.988809 6 C py 254 -1.995370 9 O s
Vector 120 Occ=0.000000D+00 E= 5.878022D-01
MO Center= -1.5D-01, 9.0D-01, 1.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.316470 5 C s 39 -13.745588 2 C s
196 -10.704549 7 Cl s 10 10.300399 1 C s
68 8.488482 3 C s 72 -6.128862 3 C s
14 -5.725960 1 C s 132 -5.656790 5 C py
221 -5.238174 8 C s 161 4.901280 6 C py
Vector 121 Occ=0.000000D+00 E= 5.961819D-01
MO Center= -4.3D-01, 1.3D+00, -2.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 9.795665 1 C py 221 8.278889 8 C s
44 8.170497 2 C px 14 7.676998 1 C s
10 7.245047 1 C s 196 6.903461 7 Cl s
132 6.518077 5 C py 72 -6.368304 3 C s
301 -5.999677 11 H s 302 -5.005313 11 H s
Vector 122 Occ=0.000000D+00 E= 6.027858D-01
MO Center= -2.0D-01, 1.1D+00, -2.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 27.008414 3 C s 14 -22.594881 1 C s
225 -10.434407 8 C s 161 10.034852 6 C py
159 9.471693 6 C s 10 9.135303 1 C s
131 -7.655165 5 C px 43 -7.012817 2 C s
155 -6.589867 6 C s 39 -5.087476 2 C s
Vector 123 Occ=0.000000D+00 E= 6.111179D-01
MO Center= -8.5D-01, 8.2D-01, 3.6D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.457591 5 C s 14 -10.100673 1 C s
16 8.512727 1 C py 43 -6.811980 2 C s
155 -6.735886 6 C s 45 -6.409022 2 C py
72 -6.324495 3 C s 132 6.098732 5 C py
39 5.794786 2 C s 15 5.449460 1 C px
Vector 124 Occ=0.000000D+00 E= 6.187244D-01
MO Center= -4.0D-02, 3.7D-01, 1.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.396254 3 C s 159 7.690633 6 C s
225 -7.628670 8 C s 155 -7.280865 6 C s
39 6.393035 2 C s 73 5.495686 3 C px
102 -5.447369 4 C px 16 5.047578 1 C py
126 4.887376 5 C s 97 -4.692614 4 C s
Vector 125 Occ=0.000000D+00 E= 6.290958D-01
MO Center= 6.1D-01, 1.0D+00, -3.6D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 10.436325 1 C px 225 -9.264395 8 C s
159 8.944086 6 C s 43 -7.476337 2 C s
73 7.201673 3 C px 45 -5.866108 2 C py
221 -5.855762 8 C s 126 5.553134 5 C s
72 -5.415697 3 C s 14 5.111402 1 C s
Vector 126 Occ=0.000000D+00 E= 6.342220D-01
MO Center= -6.8D-01, -3.2D-01, 5.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 17.948302 7 Cl s 130 16.743706 5 C s
132 14.204938 5 C py 14 -12.220526 1 C s
72 -12.011502 3 C s 43 -9.893014 2 C s
161 8.839062 6 C py 221 8.674509 8 C s
16 7.322926 1 C py 180 -7.180183 7 Cl s
Vector 127 Occ=0.000000D+00 E= 6.409681D-01
MO Center= -1.0D+00, -4.8D-01, 1.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 20.747121 8 C s 130 20.238178 5 C s
159 -15.619255 6 C s 14 -14.658335 1 C s
126 -13.198202 5 C s 73 -13.033845 3 C px
196 -12.681891 7 Cl s 43 10.448310 2 C s
155 10.085169 6 C s 72 -9.774296 3 C s
Vector 128 Occ=0.000000D+00 E= 6.461783D-01
MO Center= -7.8D-01, 4.4D-01, 1.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.289669 3 C s 196 -5.945879 7 Cl s
130 -5.724885 5 C s 225 -4.993556 8 C s
102 -4.464155 4 C px 14 -4.259293 1 C s
68 -4.139557 3 C s 159 4.011160 6 C s
221 3.931955 8 C s 132 -3.383942 5 C py
Vector 129 Occ=0.000000D+00 E= 6.510823D-01
MO Center= -1.1D+00, 5.0D-01, -3.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 41.079203 3 C s 14 -21.402785 1 C s
130 -14.641934 5 C s 160 14.039136 6 C px
225 -11.077735 8 C s 45 9.794023 2 C py
131 -9.772871 5 C px 155 -9.333248 6 C s
103 -7.771898 4 C py 68 -7.291018 3 C s
Vector 130 Occ=0.000000D+00 E= 6.622998D-01
MO Center= -5.4D-01, 7.4D-01, -6.4D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 20.932390 8 C s 159 -18.128535 6 C s
73 -13.484946 3 C px 72 -13.075304 3 C s
43 10.577033 2 C s 15 -9.559034 1 C px
130 7.407250 5 C s 44 -6.940982 2 C px
155 6.593109 6 C s 161 -5.905131 6 C py
Vector 131 Occ=0.000000D+00 E= 6.669347D-01
MO Center= -1.6D-01, -4.9D-01, -7.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 34.973808 1 C s 72 -22.696029 3 C s
103 15.489609 4 C py 130 -14.095266 5 C s
132 -12.165200 5 C py 16 -10.904465 1 C py
74 -10.846228 3 C py 131 10.008673 5 C px
160 -9.394913 6 C px 161 -8.694847 6 C py
Vector 132 Occ=0.000000D+00 E= 6.841195D-01
MO Center= 3.6D-01, 2.8D-01, 4.2D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 9.141680 8 C s 97 8.914857 4 C s
10 -7.565696 1 C s 72 5.487740 3 C s
155 -4.763485 6 C s 160 4.582189 6 C px
196 -4.573270 7 Cl s 103 -4.314750 4 C py
73 3.862532 3 C px 225 -3.860725 8 C s
Vector 133 Occ=0.000000D+00 E= 6.847172D-01
MO Center= -2.9D-01, 4.6D-01, -3.6D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.853792 5 C s 196 -10.190717 7 Cl s
225 8.907158 8 C s 45 -8.206284 2 C py
221 7.648786 8 C s 159 -7.194920 6 C s
68 -6.695881 3 C s 72 -6.624112 3 C s
43 6.029123 2 C s 102 5.795362 4 C px
Vector 134 Occ=0.000000D+00 E= 7.030565D-01
MO Center= 1.4D-01, 2.4D-01, -7.0D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.671900 1 C s 225 -7.920687 8 C s
44 7.291948 2 C px 221 -6.634689 8 C s
72 -6.018346 3 C s 159 5.977853 6 C s
254 5.941853 9 O s 68 5.527917 3 C s
126 -5.028505 5 C s 39 -4.236401 2 C s
Vector 135 Occ=0.000000D+00 E= 7.239331D-01
MO Center= 1.4D-01, 3.5D-01, -3.8D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.247329 3 C s 14 -10.959932 1 C s
97 9.913177 4 C s 225 9.438816 8 C s
44 -8.145135 2 C px 15 -7.500729 1 C px
159 -6.942479 6 C s 196 -6.518758 7 Cl s
68 -6.151904 3 C s 155 6.070273 6 C s
Vector 136 Occ=0.000000D+00 E= 7.257710D-01
MO Center= 5.3D-01, 5.2D-01, -9.6D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.644755 3 C s 39 8.928408 2 C s
130 -8.546327 5 C s 69 7.070038 3 C px
222 6.951787 8 C px 221 -5.593047 8 C s
68 5.441916 3 C s 196 3.477994 7 Cl s
41 -3.151496 2 C py 45 2.907395 2 C py
Vector 137 Occ=0.000000D+00 E= 7.348667D-01
MO Center= -2.5D-01, 2.7D-01, -2.1D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.101739 1 C s 126 8.211460 5 C s
97 -7.603613 4 C s 130 -6.462778 5 C s
72 -6.031488 3 C s 16 -5.733382 1 C py
68 5.249219 3 C s 155 -5.229169 6 C s
74 -5.089042 3 C py 223 -3.924321 8 C py
Vector 138 Occ=0.000000D+00 E= 7.443217D-01
MO Center= -5.8D-01, 6.3D-01, 4.8D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.289653 5 C s 97 -10.918567 4 C s
225 9.475406 8 C s 16 -9.000747 1 C py
43 8.090068 2 C s 159 -8.028313 6 C s
155 -7.598701 6 C s 39 -7.379961 2 C s
68 7.129728 3 C s 10 6.624133 1 C s
Vector 139 Occ=0.000000D+00 E= 7.685833D-01
MO Center= -5.7D-01, 1.0D-01, -4.8D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.884438 5 C s 10 6.801881 1 C s
68 6.358820 3 C s 155 -5.768684 6 C s
97 -4.957728 4 C s 39 -4.311956 2 C s
221 -3.881271 8 C s 72 3.325109 3 C s
14 -3.022121 1 C s 160 -2.962561 6 C px
Vector 140 Occ=0.000000D+00 E= 7.798864D-01
MO Center= 1.3D-01, 5.6D-01, 1.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.310420 1 C s 130 -11.383868 5 C s
70 -9.838863 3 C py 39 8.901376 2 C s
157 6.844420 6 C py 127 -5.837671 5 C px
99 -5.770975 4 C py 97 -5.734987 4 C s
161 -5.741909 6 C py 72 -5.670298 3 C s
Vector 141 Occ=0.000000D+00 E= 8.005826D-01
MO Center= -1.2D-01, 3.5D-01, -8.6D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.354480 3 C s 225 7.883717 8 C s
159 -7.810843 6 C s 43 6.839443 2 C s
221 -6.433574 8 C s 39 -6.150462 2 C s
44 -5.994556 2 C px 15 -5.933564 1 C px
130 -5.830155 5 C s 73 -5.707287 3 C px
Vector 142 Occ=0.000000D+00 E= 8.282152D-01
MO Center= 6.2D-01, 1.0D+00, 2.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.026299 3 C s 39 6.975026 2 C s
10 -6.273287 1 C s 97 -5.712424 4 C s
223 4.786233 8 C py 40 -4.386337 2 C px
283 -3.770008 10 O s 11 -3.593248 1 C px
250 3.381055 9 O s 221 -3.200308 8 C s
Vector 143 Occ=0.000000D+00 E= 8.401197D-01
MO Center= 4.5D-01, 6.6D-01, 8.0D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 7.760629 3 C py 68 7.460104 3 C s
39 -6.791140 2 C s 98 5.766385 4 C px
127 4.766412 5 C px 40 -4.513922 2 C px
128 -3.395282 5 C py 157 -3.386664 6 C py
41 2.835526 2 C py 126 2.666146 5 C s
Vector 144 Occ=0.000000D+00 E= 8.562462D-01
MO Center= 6.8D-02, 4.5D-01, 1.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.549314 3 C s 72 10.208600 3 C s
221 -6.392704 8 C s 283 5.254656 10 O s
97 -4.935165 4 C s 130 -4.925575 5 C s
196 -4.766369 7 Cl s 156 3.959940 6 C px
70 -3.916448 3 C py 132 -3.918426 5 C py
Vector 145 Occ=0.000000D+00 E= 8.762724D-01
MO Center= 5.1D-01, 5.3D-01, 1.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 8.759062 3 C py 223 -6.488423 8 C py
40 -5.924033 2 C px 39 -5.781406 2 C s
69 -5.135813 3 C px 68 5.036570 3 C s
127 4.854303 5 C px 130 4.646426 5 C s
155 4.451870 6 C s 283 4.460904 10 O s
Vector 146 Occ=0.000000D+00 E= 8.860970D-01
MO Center= -5.7D-02, 3.6D-01, -1.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.047247 3 C s 97 -8.780476 4 C s
225 -8.582305 8 C s 159 7.975348 6 C s
70 -6.565844 3 C py 99 -5.056103 4 C py
72 4.506925 3 C s 44 4.318609 2 C px
223 4.063281 8 C py 73 3.709169 3 C px
Vector 147 Occ=0.000000D+00 E= 9.045981D-01
MO Center= -5.5D-01, -3.0D-01, 8.0D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 -8.638298 5 C px 97 8.372810 4 C s
155 -7.154986 6 C s 159 4.826404 6 C s
225 -4.584296 8 C s 180 -4.546523 7 Cl s
15 3.278529 1 C px 43 -3.229489 2 C s
73 3.040346 3 C px 40 -3.020879 2 C px
Vector 148 Occ=0.000000D+00 E= 9.165919D-01
MO Center= -9.6D-01, -4.8D-01, 8.0D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 8.161059 7 Cl s 225 -6.875000 8 C s
39 -6.333938 2 C s 159 5.817744 6 C s
155 -5.328291 6 C s 72 4.270292 3 C s
41 3.940162 2 C py 126 3.855091 5 C s
70 3.693663 3 C py 14 3.506030 1 C s
Vector 149 Occ=0.000000D+00 E= 9.500499D-01
MO Center= 2.8D-01, 2.5D-01, 9.7D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.525949 4 C s 70 6.984157 3 C py
221 5.128760 8 C s 39 -4.738163 2 C s
128 4.116045 5 C py 180 4.048486 7 Cl s
127 -3.826622 5 C px 69 -3.026319 3 C px
254 -2.564155 9 O s 223 -2.542462 8 C py
Vector 150 Occ=0.000000D+00 E= 9.581316D-01
MO Center= 3.6D-01, 2.7D-01, -7.9D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.592339 4 C s 70 9.020700 3 C py
72 7.558446 3 C s 221 -6.172521 8 C s
283 5.948352 10 O s 130 -5.356494 5 C s
126 -5.135562 5 C s 10 -4.615819 1 C s
223 -4.503674 8 C py 68 -4.470941 3 C s
Vector 151 Occ=0.000000D+00 E= 9.828631D-01
MO Center= -7.5D-01, 5.5D-01, -1.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.966915 4 C s 39 -8.596397 2 C s
10 6.257719 1 C s 70 5.484451 3 C py
130 -5.450443 5 C s 155 -5.466660 6 C s
127 -4.844343 5 C px 99 4.634430 4 C py
12 -4.427292 1 C py 41 3.568469 2 C py
Vector 152 Occ=0.000000D+00 E= 9.878519D-01
MO Center= 5.5D-01, 6.2D-01, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.438092 2 C s 180 5.829363 7 Cl s
128 5.727459 5 C py 130 5.222827 5 C s
97 -4.388087 4 C s 222 -4.211676 8 C px
250 3.958838 9 O s 99 -3.720791 4 C py
225 3.553795 8 C s 72 -3.074095 3 C s
Vector 153 Occ=0.000000D+00 E= 1.005482D+00
MO Center= -1.1D-02, 5.8D-01, 2.0D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.833629 1 C s 39 -8.623899 2 C s
155 -8.237519 6 C s 97 5.287223 4 C s
68 4.976022 3 C s 14 4.869229 1 C s
12 -4.574219 1 C py 127 -4.563386 5 C px
130 -4.466074 5 C s 41 3.962297 2 C py
Vector 154 Occ=0.000000D+00 E= 1.015755D+00
MO Center= 1.1D+00, 9.0D-01, 1.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -3.865288 6 C s 69 3.771112 3 C px
128 3.466173 5 C py 283 -3.465101 10 O s
10 3.346589 1 C s 156 -3.007776 6 C px
159 2.973786 6 C s 180 2.473979 7 Cl s
126 2.460147 5 C s 73 2.294982 3 C px
Vector 155 Occ=0.000000D+00 E= 1.029397D+00
MO Center= -2.3D-01, 6.5D-01, -6.8D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.060812 1 C s 14 4.800986 1 C s
127 -3.898807 5 C px 97 3.763260 4 C s
132 -3.612493 5 C py 196 -3.508168 7 Cl s
155 -3.133036 6 C s 68 2.902184 3 C s
98 -2.906721 4 C px 12 -2.856291 1 C py
Vector 156 Occ=0.000000D+00 E= 1.046912D+00
MO Center= -3.7D-02, 5.8D-01, 1.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.500883 6 C s 221 6.801689 8 C s
69 -6.742398 3 C px 130 5.129604 5 C s
97 -4.781390 4 C s 156 4.283368 6 C px
10 -3.631497 1 C s 102 3.510993 4 C px
128 -3.461626 5 C py 98 2.792826 4 C px
Vector 157 Occ=0.000000D+00 E= 1.052641D+00
MO Center= -5.2D-02, 3.4D-01, -9.3D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 9.241437 8 C s 69 -8.049205 3 C px
155 5.354832 6 C s 97 -4.410521 4 C s
98 3.456658 4 C px 225 3.230509 8 C s
128 -3.201866 5 C py 222 -2.898870 8 C px
156 2.834762 6 C px 159 -2.839920 6 C s
Vector 158 Occ=0.000000D+00 E= 1.073035D+00
MO Center= 1.1D+00, 7.9D-01, 1.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 7.998166 10 O s 250 4.561752 9 O s
73 4.319490 3 C px 283 -4.337350 10 O s
221 -4.032541 8 C s 155 3.646831 6 C s
130 -3.155979 5 C s 14 3.054320 1 C s
126 -3.067129 5 C s 68 2.981137 3 C s
Vector 159 Occ=0.000000D+00 E= 1.076213D+00
MO Center= 1.5D+00, 7.8D-01, 3.6D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.689543 2 C s 72 12.472437 3 C s
10 -10.495100 1 C s 14 -8.352251 1 C s
155 8.336891 6 C s 68 -7.229452 3 C s
44 -5.855331 2 C px 41 -5.108628 2 C py
130 -4.369823 5 C s 126 -4.237434 5 C s
Vector 160 Occ=0.000000D+00 E= 1.083363D+00
MO Center= -1.4D-02, 1.3D+00, -3.1D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.070410 3 C s 225 -9.559140 8 C s
39 -8.269735 2 C s 159 7.395576 6 C s
70 6.331173 3 C py 130 -6.025816 5 C s
10 5.619981 1 C s 97 5.611014 4 C s
73 5.329083 3 C px 41 4.195209 2 C py
Vector 161 Occ=0.000000D+00 E= 1.097494D+00
MO Center= 1.2D+00, 8.3D-01, 1.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.512396 3 C s 130 -8.497420 5 C s
68 7.798941 3 C s 97 6.884467 4 C s
39 -6.073078 2 C s 70 5.070251 3 C py
102 -4.863375 4 C px 126 -4.485740 5 C s
127 -4.357392 5 C px 40 -4.300330 2 C px
Vector 162 Occ=0.000000D+00 E= 1.114200D+00
MO Center= 1.1D+00, 2.5D-01, -2.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 18.516779 6 C s 39 16.825090 2 C s
10 -14.423265 1 C s 72 14.471450 3 C s
130 -12.153042 5 C s 68 -12.088973 3 C s
225 -10.558643 8 C s 69 8.519825 3 C px
159 8.443540 6 C s 126 -7.825612 5 C s
Vector 163 Occ=0.000000D+00 E= 1.132025D+00
MO Center= 1.2D+00, 7.8D-01, -3.9D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -8.746629 8 C s 72 8.078023 3 C s
279 -7.325740 10 O s 130 -7.215494 5 C s
159 6.012172 6 C s 126 -5.660229 5 C s
10 -5.247373 1 C s 39 4.543448 2 C s
221 4.057086 8 C s 155 3.334222 6 C s
Vector 164 Occ=0.000000D+00 E= 1.140188D+00
MO Center= 1.1D+00, 5.2D-01, -2.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 17.374661 4 C s 126 -12.269482 5 C s
10 -11.103476 1 C s 68 -10.618280 3 C s
72 -8.853261 3 C s 155 7.830415 6 C s
99 5.308747 4 C py 98 -5.219233 4 C px
14 4.770815 1 C s 127 -4.694772 5 C px
Vector 165 Occ=0.000000D+00 E= 1.155126D+00
MO Center= 7.4D-01, 6.4D-01, 9.7D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -28.422763 4 C s 10 26.417943 1 C s
126 18.326143 5 C s 39 -17.877098 2 C s
68 17.828027 3 C s 155 -17.675777 6 C s
14 -12.151372 1 C s 69 -9.689791 3 C px
99 -9.468357 4 C py 12 -9.199384 1 C py
Vector 166 Occ=0.000000D+00 E= 1.162756D+00
MO Center= 4.6D-01, 4.8D-01, 1.9D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 33.395544 2 C s 97 30.908609 4 C s
155 30.389739 6 C s 68 -28.963287 3 C s
126 -27.733099 5 C s 10 -26.148112 1 C s
69 20.846817 3 C px 41 -14.330449 2 C py
99 13.909810 4 C py 156 13.294417 6 C px
Vector 167 Occ=0.000000D+00 E= 1.166619D+00
MO Center= 9.5D-01, 1.8D-02, -1.8D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.642585 3 C s 68 -9.161716 3 C s
126 -6.826180 5 C s 130 -6.755512 5 C s
155 6.208989 6 C s 221 4.975922 8 C s
157 -4.112906 6 C py 102 -3.725476 4 C px
14 -3.437668 1 C s 128 -3.367578 5 C py
Vector 168 Occ=0.000000D+00 E= 1.172601D+00
MO Center= 2.8D-01, 6.5D-01, 2.4D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 21.688689 5 C s 39 -17.648858 2 C s
68 14.423297 3 C s 97 -12.621283 4 C s
155 -10.399508 6 C s 10 9.820084 1 C s
98 9.412485 4 C px 127 6.790911 5 C px
156 -6.576402 6 C px 72 6.468404 3 C s
Vector 169 Occ=0.000000D+00 E= 1.192601D+00
MO Center= 3.8D-01, 1.2D-01, -1.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.862819 3 C s 130 -14.535769 5 C s
39 -9.845816 2 C s 221 -9.219363 8 C s
126 8.433328 5 C s 68 8.173969 3 C s
132 -5.350922 5 C py 225 -5.329665 8 C s
250 5.128099 9 O s 41 4.616208 2 C py
Vector 170 Occ=0.000000D+00 E= 1.204173D+00
MO Center= 7.0D-01, 8.0D-01, -1.5D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.165286 3 C s 10 15.136588 1 C s
155 -14.760282 6 C s 221 -11.274687 8 C s
222 7.833993 8 C px 159 6.504823 6 C s
43 -6.400564 2 C s 73 6.373015 3 C px
156 -6.362089 6 C px 69 6.045394 3 C px
Vector 171 Occ=0.000000D+00 E= 1.229050D+00
MO Center= 5.1D-01, 8.7D-01, -9.2D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.139352 3 C s 14 -11.747616 1 C s
225 -10.817793 8 C s 131 -7.403568 5 C px
130 -6.812329 5 C s 10 6.556810 1 C s
159 5.925147 6 C s 221 -4.988532 8 C s
68 -4.283405 3 C s 250 -4.117294 9 O s
Vector 172 Occ=0.000000D+00 E= 1.238579D+00
MO Center= 1.5D+00, 2.2D-01, -1.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.036974 3 C s 126 10.869705 5 C s
155 -9.139227 6 C s 10 7.810449 1 C s
14 -7.809284 1 C s 69 -6.997376 3 C px
130 -6.265949 5 C s 44 -5.674473 2 C px
97 -5.692172 4 C s 98 5.384632 4 C px
Vector 173 Occ=0.000000D+00 E= 1.248929D+00
MO Center= 3.1D-01, 5.8D-01, -1.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.118198 3 C s 130 -10.158766 5 C s
126 9.682274 5 C s 221 -8.203053 8 C s
11 5.898201 1 C px 157 4.867661 6 C py
40 4.545451 2 C px 15 -4.245038 1 C px
43 4.122523 2 C s 98 4.073442 4 C px
Vector 174 Occ=0.000000D+00 E= 1.272934D+00
MO Center= -4.1D-01, 9.5D-01, 1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.607018 3 C s 159 10.676346 6 C s
11 -10.104065 1 C px 40 -9.415200 2 C px
225 -9.083907 8 C s 39 8.454152 2 C s
43 -8.481509 2 C s 15 7.692953 1 C px
130 7.084766 5 C s 155 -6.406755 6 C s
Vector 175 Occ=0.000000D+00 E= 1.286621D+00
MO Center= -4.5D-01, 7.6D-01, 1.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -9.295956 8 C s 39 8.492477 2 C s
10 -7.505401 1 C s 225 -6.791874 8 C s
69 6.432536 3 C px 159 6.460714 6 C s
126 6.313942 5 C s 14 4.797792 1 C s
73 4.264103 3 C px 222 4.184764 8 C px
Vector 176 Occ=0.000000D+00 E= 1.292482D+00
MO Center= -6.8D-01, 5.3D-01, -2.8D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.505959 3 C s 130 -11.552685 5 C s
126 11.169897 5 C s 225 -8.329029 8 C s
68 -4.768360 3 C s 159 4.697018 6 C s
97 -4.429448 4 C s 155 -3.813471 6 C s
102 -3.298404 4 C px 122 -3.181758 5 C s
Vector 177 Occ=0.000000D+00 E= 1.304722D+00
MO Center= 3.9D-01, 6.1D-01, -1.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.094898 3 C s 155 -9.785150 6 C s
221 -9.153782 8 C s 68 -8.328993 3 C s
159 7.350732 6 C s 225 -6.996041 8 C s
39 6.636350 2 C s 130 -6.508851 5 C s
14 -6.370740 1 C s 250 5.994933 9 O s
Vector 178 Occ=0.000000D+00 E= 1.317093D+00
MO Center= -7.7D-01, 1.1D+00, 3.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 14.494172 1 C s 14 -10.276121 1 C s
72 7.459445 3 C s 157 -6.881793 6 C py
97 -4.885618 4 C s 221 -4.682344 8 C s
126 -4.636326 5 C s 12 -4.418464 1 C py
130 3.968234 5 C s 127 3.849508 5 C px
Vector 179 Occ=0.000000D+00 E= 1.333745D+00
MO Center= -3.5D-01, 7.3D-01, 1.7D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 14.623587 3 C s 72 -9.142606 3 C s
10 -8.544585 1 C s 14 6.768012 1 C s
225 5.185330 8 C s 157 5.126351 6 C py
126 5.001170 5 C s 99 -4.492125 4 C py
159 -4.390128 6 C s 97 -4.171831 4 C s
Vector 180 Occ=0.000000D+00 E= 1.341509D+00
MO Center= -7.1D-01, 1.2D-01, -1.4D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.429469 4 C s 126 -10.692411 5 C s
132 -5.216934 5 C py 196 -5.099253 7 Cl s
68 4.596502 3 C s 98 -4.389392 4 C px
127 -4.313697 5 C px 72 3.997411 3 C s
128 -3.733032 5 C py 39 -3.695669 2 C s
Vector 181 Occ=0.000000D+00 E= 1.348042D+00
MO Center= -3.5D-01, 3.6D-01, 1.1D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.407635 4 C s 132 -6.274637 5 C py
196 -5.846910 7 Cl s 68 -3.769520 3 C s
72 3.383759 3 C s 73 3.236136 3 C px
99 3.127006 4 C py 225 -2.904751 8 C s
16 -2.839498 1 C py 131 -2.622983 5 C px
Vector 182 Occ=0.000000D+00 E= 1.351530D+00
MO Center= -4.1D-01, 3.7D-01, 8.9D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 19.094398 5 C s 225 -8.249760 8 C s
72 7.889887 3 C s 97 -7.518285 4 C s
68 -6.740481 3 C s 39 5.326068 2 C s
98 5.111826 4 C px 127 4.773123 5 C px
132 -4.426229 5 C py 130 -4.348722 5 C s
Vector 183 Occ=0.000000D+00 E= 1.367200D+00
MO Center= -2.1D-01, 5.6D-01, 8.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.640970 4 C s 68 -8.207465 3 C s
225 -6.917940 8 C s 159 5.526639 6 C s
127 -4.815873 5 C px 155 -4.714784 6 C s
10 4.381557 1 C s 43 -3.933285 2 C s
73 3.734037 3 C px 126 -3.686235 5 C s
Vector 184 Occ=0.000000D+00 E= 1.388004D+00
MO Center= -1.7D-01, 5.4D-01, -1.5D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -11.322742 3 C s 39 11.191611 2 C s
155 10.223426 6 C s 14 8.860369 1 C s
126 -6.898800 5 C s 221 6.016142 8 C s
69 4.962781 3 C px 103 4.612272 4 C py
97 4.315416 4 C s 72 -4.040130 3 C s
Vector 185 Occ=0.000000D+00 E= 1.395057D+00
MO Center= -4.1D-01, 9.8D-01, -8.4D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 16.462428 4 C s 39 -11.326409 2 C s
155 -9.091308 6 C s 68 -8.517944 3 C s
10 7.373081 1 C s 127 -6.006674 5 C px
221 6.014857 8 C s 69 5.243081 3 C px
11 4.842163 1 C px 15 4.790406 1 C px
Vector 186 Occ=0.000000D+00 E= 1.415755D+00
MO Center= 5.8D-01, 7.2D-01, 1.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 9.701460 2 C px 11 9.249723 1 C px
39 -8.849454 2 C s 70 -8.250804 3 C py
157 8.267922 6 C py 127 -7.967408 5 C px
10 6.815687 1 C s 98 -6.348753 4 C px
221 -5.968806 8 C s 68 5.644045 3 C s
Vector 187 Occ=0.000000D+00 E= 1.424764D+00
MO Center= -3.9D-01, 1.2D+00, 1.5D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 24.047990 6 C s 126 -18.734082 5 C s
10 -16.700192 1 C s 130 12.548389 5 C s
68 -11.952245 3 C s 72 -10.918323 3 C s
97 10.848022 4 C s 156 6.152286 6 C px
12 6.031186 1 C py 225 6.050959 8 C s
Vector 188 Occ=0.000000D+00 E= 1.446209D+00
MO Center= -2.5D-01, 6.6D-01, 1.6D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -20.307516 3 C s 39 19.077101 2 C s
97 17.434621 4 C s 10 -12.989038 1 C s
72 12.880022 3 C s 126 -12.391805 5 C s
130 -8.173665 5 C s 221 7.343971 8 C s
159 6.219036 6 C s 225 -5.894930 8 C s
Vector 189 Occ=0.000000D+00 E= 1.458409D+00
MO Center= 6.4D-01, 4.2D-01, 3.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 20.328789 3 C py 39 -16.194265 2 C s
97 12.880418 4 C s 99 10.312922 4 C py
126 -8.493701 5 C s 41 8.142325 2 C py
40 -8.067486 2 C px 98 8.028549 4 C px
157 -7.706296 6 C py 155 6.881310 6 C s
Vector 190 Occ=0.000000D+00 E= 1.474939D+00
MO Center= 8.9D-01, 4.8D-01, -1.9D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.109978 3 C s 225 -10.001390 8 C s
155 -8.242701 6 C s 159 6.858696 6 C s
130 -6.107885 5 C s 68 -5.758553 3 C s
221 -5.484456 8 C s 43 -4.807263 2 C s
250 -4.376325 9 O s 235 4.237763 8 C dxx
Vector 191 Occ=0.000000D+00 E= 1.504751D+00
MO Center= 3.5D-02, 4.2D-01, 2.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -21.217525 4 C s 68 20.469397 3 C s
126 18.575998 5 C s 39 -17.318047 2 C s
155 -16.541662 6 C s 10 16.413552 1 C s
14 4.838939 1 C s 156 -4.139596 6 C px
128 4.071121 5 C py 196 -3.713602 7 Cl s
Vector 192 Occ=0.000000D+00 E= 1.519081D+00
MO Center= -4.3D-01, 5.8D-01, -1.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -11.121361 6 C s 10 10.994313 1 C s
39 -10.623423 2 C s 126 8.384995 5 C s
97 -8.321735 4 C s 68 7.617279 3 C s
72 7.211450 3 C s 14 -4.404258 1 C s
98 4.381055 4 C px 127 3.628867 5 C px
Vector 193 Occ=0.000000D+00 E= 1.528267D+00
MO Center= -9.2D-01, 9.8D-01, 1.3D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.226975 1 C s 97 -13.752265 4 C s
130 -11.751341 5 C s 72 -11.241273 3 C s
10 -9.705257 1 C s 16 -9.286153 1 C py
103 7.651404 4 C py 74 -7.417687 3 C py
132 -7.038791 5 C py 68 6.587360 3 C s
Vector 194 Occ=0.000000D+00 E= 1.580390D+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
----- ------------ --------------- ----- ------------ ---------------
68 12.223183 3 C s 39 -10.306587 2 C s
14 -8.125986 1 C s 10 7.323003 1 C s
126 5.985607 5 C s 130 5.944456 5 C s
221 -5.555291 8 C s 97 -5.227978 4 C s
99 -4.661957 4 C py 155 -3.826154 6 C s
Vector 195 Occ=0.000000D+00 E= 1.593539D+00
MO Center= 1.1D+00, 1.1D+00, 1.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 8.130699 8 C s 72 -5.824215 3 C s
68 -5.326198 3 C s 130 5.129897 5 C s
283 -4.889173 10 O s 225 4.021574 8 C s
69 3.864345 3 C px 235 -3.730827 8 C dxx
217 -3.617727 8 C s 39 3.537130 2 C s
Vector 196 Occ=0.000000D+00 E= 1.651261D+00
MO Center= 3.3D-01, 5.9D-01, -2.9D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.244146 3 C s 130 -10.328802 5 C s
225 -5.667385 8 C s 70 5.247106 3 C py
160 5.027685 6 C px 45 4.520014 2 C py
102 -3.518095 4 C px 159 3.326823 6 C s
97 3.152033 4 C s 99 2.919099 4 C py
Vector 197 Occ=0.000000D+00 E= 1.659858D+00
MO Center= 5.9D-01, 9.8D-01, -6.1D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.971139 2 C s 10 -6.541516 1 C s
68 -6.001852 3 C s 69 3.832184 3 C px
72 -3.696397 3 C s 155 3.354869 6 C s
41 -3.268897 2 C py 97 3.215283 4 C s
126 -3.081267 5 C s 86 2.430479 3 C dyz
Vector 198 Occ=0.000000D+00 E= 1.671790D+00
MO Center= 5.2D-01, 4.5D-01, -6.6D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.184891 3 C s 130 -10.258594 5 C s
221 -4.415717 8 C s 70 -4.382862 3 C py
40 4.300550 2 C px 45 4.006322 2 C py
98 -3.875318 4 C px 157 3.429964 6 C py
180 3.366741 7 Cl s 15 -3.137493 1 C px
Vector 199 Occ=0.000000D+00 E= 1.696655D+00
MO Center= -3.1D-01, 1.9D-01, -9.8D-05, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.714453 3 C s 14 -9.175108 1 C s
155 -6.866162 6 C s 68 6.449880 3 C s
103 -4.983916 4 C py 225 -4.497763 8 C s
99 -4.443793 4 C py 126 4.235404 5 C s
131 -3.928721 5 C px 161 3.930930 6 C py
Vector 200 Occ=0.000000D+00 E= 1.755323D+00
MO Center= 1.2D+00, 9.5D-01, 1.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.916530 2 C s 68 -6.491183 3 C s
10 -4.520079 1 C s 155 4.470159 6 C s
72 3.564597 3 C s 97 3.530307 4 C s
196 -3.510042 7 Cl s 126 -3.266655 5 C s
41 -2.914276 2 C py 83 2.912221 3 C dxy
Vector 201 Occ=0.000000D+00 E= 1.792975D+00
MO Center= -1.5D+00, -1.7D+00, 3.0D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -14.726311 7 Cl s 180 14.560497 7 Cl s
97 8.882962 4 C s 155 7.718493 6 C s
132 -7.355327 5 C py 126 -7.156170 5 C s
43 5.911633 2 C s 209 -4.921965 7 Cl dyy
206 -4.595222 7 Cl dxx 211 -4.556082 7 Cl dzz
Vector 202 Occ=0.000000D+00 E= 1.827382D+00
MO Center= -3.7D-01, -9.6D-02, 7.5D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.837486 3 C s 14 -3.768656 1 C s
68 -3.635237 3 C s 170 -3.377565 6 C dxy
97 2.927499 4 C s 141 2.716605 5 C dxy
112 2.682739 4 C dxy 127 -2.469429 5 C px
69 2.110074 3 C px 40 2.045130 2 C px
Vector 203 Occ=0.000000D+00 E= 1.868432D+00
MO Center= 2.3D+00, 1.7D-01, -1.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 2.933836 8 C dxx 180 2.598752 7 Cl s
250 -2.561089 9 O s 14 2.200383 1 C s
217 2.177942 8 C s 238 2.103474 8 C dyy
82 -2.069275 3 C dxx 155 2.078757 6 C s
127 2.026232 5 C px 97 -1.783353 4 C s
Vector 204 Occ=0.000000D+00 E= 1.912218D+00
MO Center= 7.8D-02, 5.1D-01, 4.8D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.497582 3 C py 10 5.100683 1 C s
155 -4.646645 6 C s 39 -3.839500 2 C s
97 3.739089 4 C s 12 -3.566697 1 C py
157 -3.472573 6 C py 83 3.366100 3 C dxy
99 2.674711 4 C py 170 2.575258 6 C dxy
Vector 205 Occ=0.000000D+00 E= 1.959515D+00
MO Center= -4.2D-01, 8.2D-01, 4.1D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.178488 2 C s 27 -3.821800 1 C dyy
320 -3.639520 13 H s 10 -3.274809 1 C s
114 3.281991 4 C dyy 225 3.287687 8 C s
169 3.266214 6 C dxx 159 -3.138795 6 C s
11 -3.122887 1 C px 330 -3.068913 14 H s
Vector 206 Occ=0.000000D+00 E= 1.976075D+00
MO Center= -4.9D-01, 4.1D-01, -1.0D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 5.587983 7 Cl s 25 5.006786 1 C dxy
10 4.779889 1 C s 54 4.681692 2 C dxy
14 4.406606 1 C s 180 -4.369433 7 Cl s
72 -4.160136 3 C s 39 -3.456019 2 C s
170 3.179545 6 C dxy 131 2.550156 5 C px
Vector 207 Occ=0.000000D+00 E= 1.987796D+00
MO Center= -7.5D-01, 1.1D-01, -1.3D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.251644 1 C s 196 -5.965271 7 Cl s
155 -5.360363 6 C s 97 -5.333103 4 C s
320 5.176413 13 H s 126 5.026863 5 C s
180 4.963133 7 Cl s 169 -4.748598 6 C dxx
72 4.458681 3 C s 112 4.250984 4 C dxy
Vector 208 Occ=0.000000D+00 E= 2.021447D+00
MO Center= 3.7D-01, -2.5D-02, -4.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 4.427573 5 C dxy 112 4.127890 4 C dxy
72 3.319045 3 C s 111 -3.177060 4 C dxx
320 3.178037 13 H s 85 3.071640 3 C dyy
169 -2.836697 6 C dxx 330 2.795860 14 H s
68 2.631968 3 C s 25 -2.554805 1 C dxy
Vector 209 Occ=0.000000D+00 E= 2.032906D+00
MO Center= 1.7D+00, 7.7D-01, 5.2D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.091942 3 C s 97 -4.199490 4 C s
196 -3.652222 7 Cl s 126 3.355095 5 C s
180 3.330617 7 Cl s 155 -2.769469 6 C s
128 2.605408 5 C py 225 2.451195 8 C s
159 -2.364803 6 C s 43 2.226551 2 C s
Vector 210 Occ=0.000000D+00 E= 2.102241D+00
MO Center= -3.1D-01, 2.6D-01, 7.6D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.414841 5 C s 155 -7.615571 6 C s
10 7.451125 1 C s 97 -6.252795 4 C s
39 -5.871095 2 C s 141 -5.816272 5 C dxy
72 5.443969 3 C s 35 -5.148002 2 C s
156 -5.152948 6 C px 330 -4.880986 14 H s
Vector 211 Occ=0.000000D+00 E= 2.149775D+00
MO Center= 1.4D+00, 6.4D-01, 1.1D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.335702 3 C s 54 5.022881 2 C dxy
82 -4.498561 3 C dxx 310 -4.461244 12 H s
39 -4.079436 2 C s 112 -4.089069 4 C dxy
221 -3.568010 8 C s 320 -3.357746 13 H s
25 3.272047 1 C dxy 56 3.206938 2 C dyy
Vector 212 Occ=0.000000D+00 E= 2.204834D+00
MO Center= 6.7D-01, 4.7D-01, -6.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.725640 3 C s 112 6.253998 4 C dxy
85 -5.585379 3 C dyy 6 -4.904923 1 C s
53 4.316900 2 C dxx 151 4.223362 6 C s
225 -4.061699 8 C s 39 3.981848 2 C s
320 3.937156 13 H s 172 3.907668 6 C dyy
Vector 213 Occ=0.000000D+00 E= 2.255168D+00
MO Center= -1.2D-01, 7.6D-01, 3.6D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 11.259664 1 C dxy 300 10.985972 11 H s
10 9.285604 1 C s 54 8.315276 2 C dxy
310 -8.120848 12 H s 27 -7.617167 1 C dyy
169 7.322344 6 C dxx 330 -7.177776 14 H s
39 -6.982900 2 C s 6 -6.315329 1 C s
Vector 214 Occ=0.000000D+00 E= 2.261296D+00
MO Center= -2.0D+00, -2.3D+00, 2.2D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -2.121707 7 Cl pz 189 1.935912 7 Cl pz
195 1.244144 7 Cl pz 72 0.851309 3 C s
183 -0.755080 7 Cl pz 130 -0.552166 5 C s
199 -0.550972 7 Cl pz 225 -0.519038 8 C s
221 -0.449542 8 C s 279 -0.448111 10 O s
Vector 215 Occ=0.000000D+00 E= 2.289160D+00
MO Center= 2.3D+00, 1.6D+00, 3.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 7.320488 15 H s 279 -4.646386 10 O s
68 -4.258439 3 C s 69 -3.792947 3 C px
222 -3.772596 8 C px 281 -3.628356 10 O py
280 3.260367 10 O px 14 -2.765834 1 C s
73 -2.242604 3 C px 64 2.214549 3 C s
Vector 216 Occ=0.000000D+00 E= 2.347028D+00
MO Center= -1.7D+00, -2.0D+00, 6.8D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 3.191815 10 O s 202 1.619564 7 Cl dxz
72 1.527096 3 C s 25 -1.266623 1 C dxy
310 1.242476 12 H s 280 -1.235842 10 O px
54 -1.125865 2 C dxy 300 -1.127092 11 H s
82 1.099145 3 C dxx 208 -1.068226 7 Cl dxz
Vector 217 Occ=0.000000D+00 E= 2.362569D+00
MO Center= 8.6D-01, 1.8D-01, 6.3D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 10.117877 10 O s 25 -4.258747 1 C dxy
300 -4.001508 11 H s 310 3.966913 12 H s
280 -3.763706 10 O px 54 -3.580434 2 C dxy
217 -3.450938 8 C s 56 -3.229929 2 C dyy
223 -3.206445 8 C py 82 3.167420 3 C dxx
Vector 218 Occ=0.000000D+00 E= 2.393580D+00
MO Center= -2.4D-01, -9.3D-01, 4.6D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 6.859003 10 O s 39 4.210458 2 C s
10 -3.949673 1 C s 310 3.962385 12 H s
56 -3.912267 2 C dyy 236 -3.212916 8 C dxy
14 2.858125 1 C s 35 -2.850307 2 C s
82 2.714513 3 C dxx 54 -2.635858 2 C dxy
Vector 219 Occ=0.000000D+00 E= 2.414817D+00
MO Center= -1.6D+00, -1.9D+00, 6.8D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -5.457302 5 C s 72 5.045516 3 C s
126 -4.622266 5 C s 39 3.110713 2 C s
98 -2.537179 4 C px 236 -2.111552 8 C dxy
102 -1.919463 4 C px 70 -1.898708 3 C py
169 -1.866896 6 C dxx 56 -1.824012 2 C dyy
Vector 220 Occ=0.000000D+00 E= 2.454364D+00
MO Center= 3.1D-01, -9.9D-02, 1.1D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
236 5.814252 8 C dxy 83 5.633277 3 C dxy
10 5.381530 1 C s 300 5.109766 11 H s
25 5.024540 1 C dxy 310 -4.713007 12 H s
56 4.680182 2 C dyy 39 -4.640237 2 C s
35 3.771049 2 C s 27 -3.679823 1 C dyy
Vector 221 Occ=0.000000D+00 E= 2.479806D+00
MO Center= -2.0D+00, -2.3D+00, 1.3D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 1.720402 7 Cl dyz 210 -1.516262 7 Cl dyz
202 0.830062 7 Cl dxz 208 -0.732146 7 Cl dxz
144 -0.610963 5 C dyz 225 0.558726 8 C s
72 -0.552498 3 C s 129 0.478234 5 C pz
159 -0.465825 6 C s 236 0.437071 8 C dxy
Vector 222 Occ=0.000000D+00 E= 2.569904D+00
MO Center= 2.6D+00, -1.5D-01, -3.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 11.681153 9 O s 217 -4.717763 8 C s
223 4.381584 8 C py 252 4.160901 9 O py
39 3.940366 2 C s 225 3.814858 8 C s
251 -3.396780 9 O px 283 -3.132339 10 O s
238 -3.027121 8 C dyy 222 -2.755353 8 C px
Vector 223 Occ=0.000000D+00 E= 2.576442D+00
MO Center= 2.2D+00, 8.8D-01, 1.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.274430 3 C s 14 -4.703803 1 C s
130 -4.221211 5 C s 44 -3.540800 2 C px
221 -3.212495 8 C s 102 -2.349389 4 C px
340 -2.341743 15 H s 196 -2.120165 7 Cl s
131 -1.978455 5 C px 238 1.982750 8 C dyy
Vector 224 Occ=0.000000D+00 E= 2.609661D+00
MO Center= -8.4D-01, 1.1D-01, -1.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.095402 4 C s 126 -3.035141 5 C s
68 -2.075754 3 C s 72 -1.999716 3 C s
250 1.671695 9 O s 10 -1.573811 1 C s
39 1.565408 2 C s 180 1.417620 7 Cl s
196 1.220503 7 Cl s 169 -1.044753 6 C dxx
Vector 225 Occ=0.000000D+00 E= 2.622268D+00
MO Center= -1.5D+00, -1.7D+00, 9.8D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.270297 5 C s 155 -7.285919 6 C s
10 5.684798 1 C s 180 -4.225148 7 Cl s
39 -4.145213 2 C s 97 -3.941348 4 C s
68 3.921472 3 C s 169 3.686532 6 C dxx
330 -3.401360 14 H s 320 -2.740446 13 H s
Vector 226 Occ=0.000000D+00 E= 2.641695D+00
MO Center= -1.5D+00, -1.8D+00, 5.2D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.816131 4 C s 155 -5.897260 6 C s
127 -5.512933 5 C px 39 -3.455672 2 C s
70 3.275884 3 C py 10 3.202354 1 C s
98 -2.504479 4 C px 126 -2.400605 5 C s
112 2.355041 4 C dxy 223 -2.063007 8 C py
Vector 227 Occ=0.000000D+00 E= 2.718369D+00
MO Center= 1.9D+00, 1.4D+00, 2.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.666689 4 C s 279 -2.381490 10 O s
225 2.224744 8 C s 14 -2.199424 1 C s
159 -2.096941 6 C s 44 -2.036996 2 C px
68 -1.849888 3 C s 126 -1.825264 5 C s
235 1.702799 8 C dxx 222 -1.571844 8 C px
Vector 228 Occ=0.000000D+00 E= 2.770063D+00
MO Center= -1.3D+00, 5.3D-01, 1.5D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.235784 1 C pz 125 -1.177739 5 C pz
5 -0.915132 1 C pz 121 0.854715 5 C pz
221 0.795719 8 C s 72 -0.780258 3 C s
173 -0.740333 6 C dyz 133 -0.585900 5 C pz
39 -0.511632 2 C s 129 0.500996 5 C pz
Vector 229 Occ=0.000000D+00 E= 2.788319D+00
MO Center= -1.2D+00, 4.7D-01, 1.4D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.128000 1 C s 154 -1.355843 6 C pz
72 -1.225685 3 C s 150 0.986089 6 C pz
69 0.864956 3 C px 44 0.854923 2 C px
279 0.848002 10 O s 300 0.838332 11 H s
39 0.796863 2 C s 40 -0.790784 2 C px
Vector 230 Occ=0.000000D+00 E= 2.809401D+00
MO Center= -7.0D-01, 5.5D-01, 6.8D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.659039 11 H s 14 3.272255 1 C s
69 2.935444 3 C px 27 -2.480378 1 C dyy
25 2.456711 1 C dxy 130 -2.287833 5 C s
159 2.133880 6 C s 6 -2.088661 1 C s
141 -1.970135 5 C dxy 225 -1.974116 8 C s
Vector 231 Occ=0.000000D+00 E= 2.840664D+00
MO Center= -1.0D-01, 6.5D-01, 1.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 2.403214 11 H s 320 -2.092811 13 H s
159 2.072146 6 C s 69 2.011723 3 C px
97 1.957241 4 C s 112 -1.963532 4 C dxy
221 -1.877802 8 C s 83 -1.668697 3 C dxy
16 1.619586 1 C py 114 1.627679 4 C dyy
Vector 232 Occ=0.000000D+00 E= 2.865230D+00
MO Center= 2.7D-01, 5.8D-01, -2.4D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.161552 3 C s 14 -2.653841 1 C s
97 1.567511 4 C s 221 -1.525914 8 C s
283 1.313211 10 O s 127 -1.207719 5 C px
300 1.038577 11 H s 126 -1.022984 5 C s
320 -1.011104 13 H s 96 0.988745 4 C pz
Vector 233 Occ=0.000000D+00 E= 2.889755D+00
MO Center= -1.3D-01, 1.6D-01, -2.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 2.354074 5 C dxy 310 2.282094 12 H s
180 -2.202207 7 Cl s 191 -1.886816 7 Cl py
169 -1.830344 6 C dxx 143 1.775744 5 C dyy
41 -1.617377 2 C py 330 1.622484 14 H s
128 -1.311671 5 C py 127 -1.226051 5 C px
Vector 234 Occ=0.000000D+00 E= 2.902172D+00
MO Center= 1.8D-01, 1.8D-01, -1.6D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.711104 5 C s 14 -2.951245 1 C s
141 -2.286939 5 C dxy 132 1.865132 5 C py
180 1.854775 7 Cl s 310 -1.782611 12 H s
191 1.695384 7 Cl py 169 1.626909 6 C dxx
161 1.601139 6 C py 43 -1.510796 2 C s
Vector 235 Occ=0.000000D+00 E= 2.991856D+00
MO Center= -9.7D-01, 6.8D-01, 2.0D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 5.381363 14 H s 155 5.045404 6 C s
156 4.649356 6 C px 68 3.909914 3 C s
39 -3.649302 2 C s 69 -3.582702 3 C px
41 3.551946 2 C py 169 -2.946281 6 C dxx
310 -2.871713 12 H s 97 -2.812892 4 C s
Vector 236 Occ=0.000000D+00 E= 3.004992D+00
MO Center= -3.4D-01, -1.3D-01, -2.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.654140 4 C s 320 4.348598 13 H s
99 4.233632 4 C py 10 3.710795 1 C s
39 -3.608158 2 C s 126 -3.503348 5 C s
98 -3.141063 4 C px 310 -2.940029 12 H s
93 -2.920252 4 C s 128 -2.853972 5 C py
Vector 237 Occ=0.000000D+00 E= 3.028937D+00
MO Center= -3.6D-01, 4.2D-01, -8.0D-04, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 3.865212 8 C s 130 3.645379 5 C s
72 -3.463473 3 C s 159 -3.353938 6 C s
10 -3.330581 1 C s 73 -2.769636 3 C px
97 -2.664235 4 C s 102 2.397344 4 C px
320 -2.380750 13 H s 14 -2.319886 1 C s
Vector 238 Occ=0.000000D+00 E= 3.048206D+00
MO Center= -4.1D-01, 4.9D-01, 8.8D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -1.607725 10 O s 225 1.584282 8 C s
130 1.573545 5 C s 10 1.563485 1 C s
72 -1.321058 3 C s 221 1.203911 8 C s
320 1.177059 13 H s 155 -1.098317 6 C s
97 1.022757 4 C s 236 0.975436 8 C dxy
Vector 239 Occ=0.000000D+00 E= 3.087558D+00
MO Center= -3.4D-01, 6.2D-01, 5.0D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.750699 6 C s 126 -1.364993 5 C s
68 1.177613 3 C s 156 1.139966 6 C px
10 -1.130014 1 C s 330 1.133568 14 H s
128 -0.952214 5 C py 320 0.945551 13 H s
14 -0.847894 1 C s 11 -0.832260 1 C px
Vector 240 Occ=0.000000D+00 E= 3.123767D+00
MO Center= -6.5D-01, 5.5D-01, 6.4D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 -0.930634 3 C pz 125 -0.914649 5 C pz
38 0.852691 2 C pz 154 0.837178 6 C pz
28 0.800850 1 C dyz 9 -0.764727 1 C pz
96 0.702830 4 C pz 84 0.673878 3 C dxz
57 -0.645095 2 C dyz 171 0.640453 6 C dxz
Vector 241 Occ=0.000000D+00 E= 3.146268D+00
MO Center= 8.5D-01, 6.9D-01, 7.2D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 5.942759 10 O s 126 4.401362 5 C s
39 -4.275388 2 C s 225 3.393586 8 C s
97 -3.195578 4 C s 283 -3.106606 10 O s
68 2.564275 3 C s 10 2.376940 1 C s
159 -2.346645 6 C s 320 -2.334496 13 H s
Vector 242 Occ=0.000000D+00 E= 3.169695D+00
MO Center= 1.8D+00, 5.6D-02, -3.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 8.225099 9 O s 97 -5.782697 4 C s
225 2.930898 8 C s 68 2.892184 3 C s
126 2.839408 5 C s 69 -2.772796 3 C px
279 -2.748060 10 O s 254 -2.657671 9 O s
159 -2.461737 6 C s 267 -2.348817 9 O dyy
Vector 243 Occ=0.000000D+00 E= 3.197168D+00
MO Center= -3.0D-01, 2.8D-01, -1.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.082363 5 C s 97 -3.796107 4 C s
69 -3.032639 3 C px 250 -2.947089 9 O s
99 -2.773128 4 C py 10 2.635243 1 C s
300 -2.607814 11 H s 221 2.505905 8 C s
68 2.212007 3 C s 56 -2.032347 2 C dyy
Vector 244 Occ=0.000000D+00 E= 3.210230D+00
MO Center= 5.6D-01, 6.1D-01, 4.3D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.316353 4 C s 72 -3.909300 3 C s
10 -3.576181 1 C s 279 3.214223 10 O s
225 3.021029 8 C s 39 2.734845 2 C s
283 -2.433252 10 O s 155 2.278898 6 C s
127 -2.154277 5 C px 159 -2.152527 6 C s
Vector 245 Occ=0.000000D+00 E= 3.222137D+00
MO Center= -5.1D-03, 2.6D-01, -3.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.214700 6 C s 130 -4.595148 5 C s
39 4.076227 2 C s 68 -3.265002 3 C s
10 -3.228032 1 C s 72 3.231556 3 C s
97 3.092861 4 C s 250 -2.443645 9 O s
132 -2.407700 5 C py 69 2.049496 3 C px
Vector 246 Occ=0.000000D+00 E= 3.259563D+00
MO Center= -2.8D-04, 5.6D-01, -6.2D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.989738 5 C s 72 -2.688948 3 C s
225 2.444306 8 C s 97 -2.157767 4 C s
10 1.926065 1 C s 159 -1.689552 6 C s
14 -1.578643 1 C s 126 -1.441188 5 C s
279 1.366013 10 O s 157 -1.136192 6 C py
Vector 247 Occ=0.000000D+00 E= 3.286746D+00
MO Center= -1.1D-01, 8.4D-01, 1.9D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.449887 3 C s 10 2.772827 1 C s
97 -2.607574 4 C s 279 1.989954 10 O s
130 1.892784 5 C s 126 -1.670354 5 C s
155 -1.432514 6 C s 310 -1.277966 12 H s
99 -1.223576 4 C py 41 1.199213 2 C py
Vector 248 Occ=0.000000D+00 E= 3.296621D+00
MO Center= -1.7D-01, 2.7D-01, -3.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.325785 1 C s 126 -2.100572 5 C s
279 1.806326 10 O s 130 1.658991 5 C s
97 -1.492401 4 C s 157 -1.409370 6 C py
72 -1.373196 3 C s 250 -1.348800 9 O s
310 -1.139043 12 H s 68 1.004721 3 C s
Vector 249 Occ=0.000000D+00 E= 3.316831D+00
MO Center= -2.5D-01, 4.6D-01, -2.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.103791 1 C s 97 -2.879900 4 C s
68 2.761586 3 C s 72 2.041707 3 C s
221 -1.816175 8 C s 250 -1.812015 9 O s
16 1.625932 1 C py 43 -1.532134 2 C s
225 -1.502428 8 C s 14 -1.429391 1 C s
Vector 250 Occ=0.000000D+00 E= 3.335316D+00
MO Center= -7.1D-01, 5.5D-01, 2.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.651805 4 C s 10 -3.219510 1 C s
39 -2.958418 2 C s 70 2.625854 3 C py
14 2.153386 1 C s 16 -1.832967 1 C py
279 1.554817 10 O s 40 -1.522865 2 C px
170 -1.490808 6 C dxy 127 -1.455866 5 C px
Vector 251 Occ=0.000000D+00 E= 3.341362D+00
MO Center= -7.4D-01, 7.4D-01, 3.2D-04, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -5.984494 3 C s 10 5.865531 1 C s
97 -5.696625 4 C s 130 5.674614 5 C s
155 -4.516342 6 C s 68 3.094741 3 C s
156 -2.947974 6 C px 15 2.504262 1 C px
128 2.278228 5 C py 70 -2.194239 3 C py
Vector 252 Occ=0.000000D+00 E= 3.350968D+00
MO Center= -4.0D-01, 5.3D-01, -9.6D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.379945 1 C s 39 -6.176932 2 C s
72 4.566377 3 C s 68 -4.435682 3 C s
126 4.418167 5 C s 97 -3.975262 4 C s
330 -3.143204 14 H s 11 2.903139 1 C px
40 2.370706 2 C px 6 -2.288930 1 C s
Vector 253 Occ=0.000000D+00 E= 3.367568D+00
MO Center= 2.1D-01, 5.9D-01, -1.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.446372 2 C s 68 -7.304208 3 C s
155 6.184531 6 C s 10 -5.653652 1 C s
72 -5.599977 3 C s 126 -4.234364 5 C s
41 -3.298269 2 C py 97 3.223734 4 C s
12 2.825434 1 C py 99 2.651837 4 C py
Vector 254 Occ=0.000000D+00 E= 3.396542D+00
MO Center= -5.3D-01, 7.4D-01, -1.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.040598 3 C s 39 -2.944199 2 C s
41 2.560102 2 C py 130 -2.564243 5 C s
68 2.403503 3 C s 69 -2.372415 3 C px
160 2.370485 6 C px 330 1.932428 14 H s
70 1.833098 3 C py 156 1.764003 6 C px
Vector 255 Occ=0.000000D+00 E= 3.406756D+00
MO Center= -1.7D-01, 3.0D-01, -6.3D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -8.684494 2 C s 155 -8.587956 6 C s
10 8.480156 1 C s 68 6.820342 3 C s
12 -4.524964 1 C py 156 -4.524495 6 C px
126 4.318042 5 C s 221 -4.103812 8 C s
70 3.739251 3 C py 11 3.022805 1 C px
Vector 256 Occ=0.000000D+00 E= 3.429974D+00
MO Center= 2.2D-01, 3.0D-01, 1.5D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.238656 5 C s 279 -6.012332 10 O s
155 -5.606948 6 C s 97 -5.325839 4 C s
68 4.150634 3 C s 250 4.034890 9 O s
10 3.941222 1 C s 99 -3.379404 4 C py
128 3.338557 5 C py 223 3.102775 8 C py
Vector 257 Occ=0.000000D+00 E= 3.438190D+00
MO Center= 6.3D-01, 7.0D-01, -2.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.841544 4 C s 126 -3.473038 5 C s
39 -2.763409 2 C s 279 2.220998 10 O s
70 2.198271 3 C py 72 -1.868496 3 C s
99 1.520362 4 C py 128 -1.412326 5 C py
10 1.351838 1 C s 237 -1.318371 8 C dxz
Vector 258 Occ=0.000000D+00 E= 3.451065D+00
MO Center= 2.5D-02, 6.1D-01, -6.2D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.513538 1 C s 279 2.157583 10 O s
25 -1.960855 1 C dxy 69 1.747936 3 C px
221 -1.744985 8 C s 54 -1.567620 2 C dxy
99 1.555252 4 C py 130 -1.521842 5 C s
10 -1.337270 1 C s 310 1.311382 12 H s
Vector 259 Occ=0.000000D+00 E= 3.475708D+00
MO Center= -2.4D-01, 1.0D+00, 2.4D-04, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.640444 3 C s 97 -4.651681 4 C s
14 4.517642 1 C s 126 4.414778 5 C s
155 -4.093257 6 C s 72 -3.812873 3 C s
12 -3.506350 1 C py 10 3.188475 1 C s
156 -3.176046 6 C px 70 -2.900627 3 C py
Vector 260 Occ=0.000000D+00 E= 3.502010D+00
MO Center= -4.1D-01, 4.6D-01, 6.6D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.308180 3 C s 155 -6.557055 6 C s
10 6.146474 1 C s 130 -6.151088 5 C s
68 4.641835 3 C s 126 4.512237 5 C s
41 3.533998 2 C py 225 -3.481433 8 C s
97 -3.327574 4 C s 12 -3.066910 1 C py
Vector 261 Occ=0.000000D+00 E= 3.533175D+00
MO Center= 6.7D-02, 3.9D-01, -3.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.404788 5 C s 221 -6.247754 8 C s
155 -5.762611 6 C s 68 4.311828 3 C s
128 3.267003 5 C py 97 -3.213329 4 C s
98 2.410136 4 C px 156 -2.395781 6 C px
310 -2.165899 12 H s 10 2.128589 1 C s
Vector 262 Occ=0.000000D+00 E= 3.543826D+00
MO Center= -8.0D-01, 8.5D-01, 2.2D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 1.921027 8 C s 72 1.859296 3 C s
279 -1.647837 10 O s 10 1.582168 1 C s
130 -1.474486 5 C s 225 -1.367945 8 C s
39 -1.244234 2 C s 69 -1.227288 3 C px
54 -1.163177 2 C dxy 40 1.104815 2 C px
Vector 263 Occ=0.000000D+00 E= 3.556227D+00
MO Center= -6.4D-01, 4.1D-01, 1.5D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.543381 2 C s 69 2.496982 3 C px
97 2.252285 4 C s 10 -1.941722 1 C s
250 -1.779435 9 O s 221 -1.680501 8 C s
279 1.498514 10 O s 223 -1.365208 8 C py
222 1.331403 8 C px 68 -1.264424 3 C s
Vector 264 Occ=0.000000D+00 E= 3.566109D+00
MO Center= -7.5D-02, 6.5D-01, 1.4D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.760716 3 C s 97 -3.058020 4 C s
10 2.652706 1 C s 68 2.475080 3 C s
130 -2.465007 5 C s 69 -2.125709 3 C px
279 -1.977866 10 O s 45 1.739942 2 C py
40 1.705293 2 C px 250 1.695414 9 O s
Vector 265 Occ=0.000000D+00 E= 3.578765D+00
MO Center= -4.1D-01, 3.9D-01, 7.7D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.780785 4 C s 68 -3.962684 3 C s
39 2.435716 2 C s 99 2.440319 4 C py
69 2.381724 3 C px 330 2.275984 14 H s
320 1.737751 13 H s 250 -1.674027 9 O s
159 1.658618 6 C s 73 1.633072 3 C px
Vector 266 Occ=0.000000D+00 E= 3.605371D+00
MO Center= -3.0D-01, 1.6D-01, 6.6D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.604151 2 C s 68 -3.599494 3 C s
69 3.392931 3 C px 10 -2.985033 1 C s
97 2.981439 4 C s 126 -2.379062 5 C s
221 -2.052109 8 C s 41 -1.822079 2 C py
99 1.799572 4 C py 330 1.731370 14 H s
Vector 267 Occ=0.000000D+00 E= 3.609700D+00
MO Center= 1.9D-01, 8.8D-01, -1.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.687805 2 C s 68 -8.778925 3 C s
126 -8.719337 5 C s 10 -8.259678 1 C s
97 7.375792 4 C s 69 7.219381 3 C px
155 6.918908 6 C s 41 -4.781263 2 C py
300 -4.582648 11 H s 221 -4.427585 8 C s
Vector 268 Occ=0.000000D+00 E= 3.653316D+00
MO Center= 1.0D+00, 6.3D-01, -2.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.572402 3 C s 225 -4.524612 8 C s
10 -4.381333 1 C s 69 4.319615 3 C px
155 4.156348 6 C s 39 3.931284 2 C s
159 3.726362 6 C s 130 -3.403904 5 C s
222 3.279078 8 C px 126 -3.099306 5 C s
Vector 269 Occ=0.000000D+00 E= 3.683261D+00
MO Center= -4.6D-01, 5.5D-01, 4.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.256831 6 C s 126 -3.324344 5 C s
221 -3.281258 8 C s 225 2.780743 8 C s
69 2.410268 3 C px 10 -2.348282 1 C s
53 -2.094459 2 C dxx 14 -2.076953 1 C s
127 2.027368 5 C px 159 -2.020238 6 C s
Vector 270 Occ=0.000000D+00 E= 3.695622D+00
MO Center= -1.4D-01, 4.0D-01, -3.1D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.005549 6 C s 39 -3.823643 2 C s
10 3.794788 1 C s 69 -3.071681 3 C px
126 2.878507 5 C s 84 2.074558 3 C dxz
320 -2.068788 13 H s 93 1.916837 4 C s
111 1.723772 4 C dxx 98 1.699769 4 C px
Vector 271 Occ=0.000000D+00 E= 3.729077D+00
MO Center= -1.4D-01, 7.4D-01, 3.7D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 3.152985 8 C s 159 -2.512493 6 C s
69 2.007839 3 C px 43 1.856277 2 C s
130 -1.830345 5 C s 15 -1.751068 1 C px
11 1.460861 1 C px 161 -1.329370 6 C py
16 -1.306686 1 C py 64 -1.300510 3 C s
Vector 272 Occ=0.000000D+00 E= 3.735920D+00
MO Center= -7.8D-01, 7.2D-01, 2.5D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -7.792886 3 C s 39 7.308295 2 C s
155 7.323270 6 C s 97 6.786552 4 C s
126 -6.473768 5 C s 10 -5.651542 1 C s
14 -5.133077 1 C s 41 -4.650998 2 C py
69 3.906550 3 C px 128 -3.525447 5 C py
Vector 273 Occ=0.000000D+00 E= 3.759559D+00
MO Center= 3.2D-01, 5.8D-01, -3.8D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 4.189738 3 C py 279 3.647754 10 O s
250 -3.472814 9 O s 97 3.276908 4 C s
310 3.043941 12 H s 39 -2.892172 2 C s
300 -2.872601 11 H s 56 -2.583618 2 C dyy
35 -2.352531 2 C s 223 -2.182287 8 C py
Vector 274 Occ=0.000000D+00 E= 3.782927D+00
MO Center= 7.0D-01, 4.8D-01, -2.8D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.687015 1 C s 72 -3.654961 3 C s
44 2.882735 2 C px 68 2.788344 3 C s
221 -2.676460 8 C s 225 -2.588406 8 C s
56 -2.431821 2 C dyy 159 2.213884 6 C s
35 -1.907749 2 C s 83 -1.837550 3 C dxy
Vector 275 Occ=0.000000D+00 E= 3.812808D+00
MO Center= 1.8D+00, 2.0D+00, 5.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 3.573093 3 C px 155 3.550710 6 C s
39 3.293317 2 C s 97 3.086427 4 C s
126 -3.077258 5 C s 10 -2.838781 1 C s
41 -2.638405 2 C py 68 -2.375549 3 C s
221 -1.705808 8 C s 99 1.570382 4 C py
Vector 276 Occ=0.000000D+00 E= 3.882836D+00
MO Center= 2.1D-01, 6.0D-01, 2.6D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 13.890154 4 C s 126 -13.370415 5 C s
155 10.646934 6 C s 68 -10.223815 3 C s
10 -9.186512 1 C s 25 7.706367 1 C dxy
39 7.431543 2 C s 54 5.564730 2 C dxy
156 5.108118 6 C px 300 4.736475 11 H s
Vector 277 Occ=0.000000D+00 E= 3.932172D+00
MO Center= -1.5D+00, 1.4D+00, 2.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.817334 3 C s 126 6.700637 5 C s
97 -6.042432 4 C s 39 -5.617681 2 C s
155 -5.012943 6 C s 10 4.194510 1 C s
25 -3.702971 1 C dxy 54 -3.008904 2 C dxy
69 -2.286660 3 C px 156 -2.173001 6 C px
Vector 278 Occ=0.000000D+00 E= 3.942294D+00
MO Center= 3.7D-01, 7.3D-01, -2.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.774418 2 C s 68 -9.691926 3 C s
126 -7.975533 5 C s 155 6.165832 6 C s
97 5.342675 4 C s 10 -5.294729 1 C s
25 4.603462 1 C dxy 41 -3.925987 2 C py
112 -3.646444 4 C dxy 70 -3.367345 3 C py
Vector 279 Occ=0.000000D+00 E= 3.952573D+00
MO Center= -4.3D-01, 6.6D-01, 2.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -7.617203 5 C s 97 7.501356 4 C s
68 -6.207782 3 C s 155 4.886752 6 C s
10 -4.768353 1 C s 39 4.521568 2 C s
54 4.468142 2 C dxy 83 -3.977329 3 C dxy
25 3.632130 1 C dxy 99 3.330047 4 C py
Vector 280 Occ=0.000000D+00 E= 3.980136D+00
MO Center= -1.2D+00, 3.7D-01, 2.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.713273 3 C s 39 -1.429899 2 C s
221 -1.400891 8 C s 126 1.381991 5 C s
83 1.337570 3 C dxy 97 -1.077238 4 C s
14 1.036529 1 C s 10 1.016291 1 C s
225 -0.908272 8 C s 25 -0.781979 1 C dxy
Vector 281 Occ=0.000000D+00 E= 3.986610D+00
MO Center= 3.7D-01, 8.2D-02, -4.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.022525 2 C s 130 -1.598818 5 C s
10 -1.374374 1 C s 72 1.208684 3 C s
83 -1.198685 3 C dxy 126 -1.094936 5 C s
68 -1.025787 3 C s 325 -0.863757 13 H pz
221 0.824830 8 C s 40 -0.814519 2 C px
Vector 282 Occ=0.000000D+00 E= 3.998198D+00
MO Center= -7.8D-01, 1.6D+00, -2.5D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -1.129689 8 C s 83 1.066168 3 C dxy
56 0.851475 2 C dyy 315 -0.718546 12 H pz
39 -0.706784 2 C s 318 0.689878 12 H pz
305 0.680753 11 H pz 308 -0.667488 11 H pz
57 -0.635638 2 C dyz 196 -0.632468 7 Cl s
Vector 283 Occ=0.000000D+00 E= 4.039941D+00
MO Center= -2.2D-01, 6.7D-01, 7.7D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.330047 3 C s 39 -3.878861 2 C s
155 3.537213 6 C s 97 -3.400091 4 C s
54 3.174263 2 C dxy 72 -3.126505 3 C s
225 2.674663 8 C s 151 -2.430990 6 C s
112 -2.394975 4 C dxy 310 -2.211075 12 H s
Vector 284 Occ=0.000000D+00 E= 4.073815D+00
MO Center= 1.9D-02, 8.7D-01, 9.9D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.206405 4 C s 320 3.473868 13 H s
68 -3.439898 3 C s 112 3.388987 4 C dxy
82 3.311122 3 C dxx 14 -3.277581 1 C s
114 -3.101873 4 C dyy 93 -3.078166 4 C s
83 2.828999 3 C dxy 72 2.373373 3 C s
Vector 285 Occ=0.000000D+00 E= 4.084007D+00
MO Center= -6.1D-01, 1.1D+00, 5.2D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -10.936298 4 C s 155 -10.988905 6 C s
10 10.880383 1 C s 126 10.143328 5 C s
68 8.084108 3 C s 39 -4.715649 2 C s
300 4.706318 11 H s 6 -4.492856 1 C s
156 -3.832858 6 C px 27 -3.666757 1 C dyy
Vector 286 Occ=0.000000D+00 E= 4.098361D+00
MO Center= -8.8D-02, 3.7D-01, 2.0D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -7.468547 3 C s 39 6.980267 2 C s
155 6.995606 6 C s 10 -6.071594 1 C s
169 -5.711896 6 C dxx 330 5.234211 14 H s
151 -4.101800 6 C s 300 -3.583117 11 H s
56 -3.511901 2 C dyy 27 3.394849 1 C dyy
Vector 287 Occ=0.000000D+00 E= 4.115920D+00
MO Center= -3.3D-01, 9.6D-01, 1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.981949 2 C s 10 -6.990464 1 C s
310 4.627159 12 H s 35 -3.851497 2 C s
56 -3.586158 2 C dyy 330 -3.231544 14 H s
155 3.034354 6 C s 72 -2.913237 3 C s
41 -2.830806 2 C py 169 2.615122 6 C dxx
Vector 288 Occ=0.000000D+00 E= 4.151649D+00
MO Center= -5.8D-01, 7.3D-01, 7.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.860115 5 C s 93 4.232879 4 C s
320 -4.094712 13 H s 82 -3.772313 3 C dxx
114 3.739728 4 C dyy 155 -3.703643 6 C s
111 3.604948 4 C dxx 35 3.506003 2 C s
122 -3.411357 5 C s 56 3.333989 2 C dyy
Vector 289 Occ=0.000000D+00 E= 4.175645D+00
MO Center= 5.4D-01, 6.8D-01, 1.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.372375 1 C s 39 -5.255046 2 C s
72 4.605325 3 C s 126 3.765489 5 C s
70 3.741476 3 C py 82 3.661018 3 C dxx
98 3.534934 4 C px 155 -3.002781 6 C s
112 2.433228 4 C dxy 99 2.280972 4 C py
Vector 290 Occ=0.000000D+00 E= 4.194677D+00
MO Center= 2.7D-01, 9.8D-01, 1.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.841856 3 C s 169 -3.633259 6 C dxx
330 3.560879 14 H s 155 -2.667636 6 C s
14 -2.632912 1 C s 39 2.577660 2 C s
141 2.356357 5 C dxy 143 1.985828 5 C dyy
159 1.878512 6 C s 300 -1.880697 11 H s
Vector 291 Occ=0.000000D+00 E= 4.221304D+00
MO Center= 1.3D+00, 1.5D+00, 3.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.700806 3 C s 130 -4.956956 5 C s
6 -2.715690 1 C s 68 -2.589663 3 C s
93 2.505925 4 C s 126 2.487341 5 C s
310 -2.498008 12 H s 320 -2.487876 13 H s
114 2.461122 4 C dyy 112 -2.308780 4 C dxy
Vector 292 Occ=0.000000D+00 E= 4.280856D+00
MO Center= -2.0D+00, 7.2D-01, 6.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 5.591014 6 C py 12 3.999022 1 C py
126 3.793200 5 C s 11 3.730374 1 C px
127 -3.473804 5 C px 40 3.310271 2 C px
128 3.262054 5 C py 10 -2.909771 1 C s
70 -2.826846 3 C py 99 -2.787187 4 C py
Vector 293 Occ=0.000000D+00 E= 4.318086D+00
MO Center= -2.3D-01, 1.3D+00, 2.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.021137 1 C s 39 -5.072813 2 C s
25 -4.733611 1 C dxy 130 4.190210 5 C s
40 3.613120 2 C px 54 -3.467020 2 C dxy
11 3.387445 1 C px 225 3.179095 8 C s
72 -3.022999 3 C s 172 2.905553 6 C dyy
Vector 294 Occ=0.000000D+00 E= 4.360068D+00
MO Center= -1.4D-01, 1.3D+00, 6.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.409276 2 C s 310 -5.181945 12 H s
25 5.110574 1 C dxy 300 4.800013 11 H s
54 4.725020 2 C dxy 68 -4.376050 3 C s
130 -4.217293 5 C s 14 4.037457 1 C s
56 3.826221 2 C dyy 70 -3.561149 3 C py
Vector 295 Occ=0.000000D+00 E= 4.397096D+00
MO Center= -1.3D-01, -2.4D-02, -2.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 7.224011 3 C py 40 -5.774422 2 C px
98 5.343744 4 C px 127 5.336596 5 C px
157 -4.741523 6 C py 99 4.170366 4 C py
11 -3.927841 1 C px 126 2.801321 5 C s
68 -2.783144 3 C s 72 -2.686886 3 C s
Vector 296 Occ=0.000000D+00 E= 4.478552D+00
MO Center= -2.1D-01, 1.6D-01, -1.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.495471 1 C s 85 4.467474 3 C dyy
172 -4.311748 6 C dyy 141 -3.923137 5 C dxy
112 -3.900229 4 C dxy 53 -3.853897 2 C dxx
35 -3.767738 2 C s 64 3.785828 3 C s
24 3.562438 1 C dxx 140 3.473031 5 C dxx
Vector 297 Occ=0.000000D+00 E= 4.540592D+00
MO Center= -7.9D-02, 4.5D-01, -7.4D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -7.935884 3 C s 39 7.351670 2 C s
97 6.824110 4 C s 112 -6.342002 4 C dxy
330 5.777356 14 H s 72 5.081068 3 C s
85 4.854375 3 C dyy 169 -4.757345 6 C dxx
300 -4.238536 11 H s 221 -4.112562 8 C s
Vector 298 Occ=0.000000D+00 E= 4.601750D+00
MO Center= -1.8D+00, -1.9D+00, 1.4D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 11.740909 7 Cl s 196 -8.501037 7 Cl s
155 6.630749 6 C s 179 6.332932 7 Cl s
97 5.883361 4 C s 126 -5.870609 5 C s
68 -4.814008 3 C s 206 -4.502166 7 Cl dxx
209 -4.480621 7 Cl dyy 211 -4.420077 7 Cl dzz
Vector 299 Occ=0.000000D+00 E= 4.676331D+00
MO Center= -9.4D-01, 1.2D+00, 1.3D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.869165 2 C s 320 2.661869 13 H s
155 2.065446 6 C s 10 2.008005 1 C s
300 -1.929388 11 H s 112 1.842413 4 C dxy
72 -1.828473 3 C s 97 -1.795469 4 C s
126 -1.686783 5 C s 301 -1.611759 11 H s
Vector 300 Occ=0.000000D+00 E= 4.808033D+00
MO Center= -5.0D-01, 3.6D-01, -3.4D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.977281 7 Cl s 68 2.932209 3 C s
155 -2.697317 6 C s 310 -2.674805 12 H s
72 2.446619 3 C s 330 2.372009 14 H s
112 2.231661 4 C dxy 56 2.001668 2 C dyy
169 -1.957838 6 C dxx 130 -1.814793 5 C s
Vector 301 Occ=0.000000D+00 E= 4.928274D+00
MO Center= -4.7D-01, 6.1D-01, -1.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.409139 4 C dxy 225 -2.323483 8 C s
97 -2.198081 4 C s 320 2.148897 13 H s
25 -1.998986 1 C dxy 155 -1.936542 6 C s
73 1.908087 3 C px 180 1.863138 7 Cl s
10 1.656573 1 C s 141 1.651553 5 C dxy
Vector 302 Occ=0.000000D+00 E= 5.011461D+00
MO Center= 2.7D+00, 1.7D+00, 3.1D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.935286 3 C s 14 -5.291139 1 C s
44 -3.118964 2 C px 130 -2.545990 5 C s
103 -1.768835 4 C py 131 -1.743116 5 C px
102 -1.677930 4 C px 15 -1.613672 1 C px
278 -1.358409 10 O pz 68 -1.162857 3 C s
Vector 303 Occ=0.000000D+00 E= 5.058315D+00
MO Center= 1.8D+00, -2.1D-01, -3.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.262123 5 C s 72 -2.656199 3 C s
102 2.043671 4 C px 39 1.462422 2 C s
10 -1.304664 1 C s 249 -1.213813 9 O pz
155 0.985533 6 C s 245 0.972790 9 O pz
70 -0.957846 3 C py 73 -0.954579 3 C px
Vector 304 Occ=0.000000D+00 E= 5.080246D+00
MO Center= -1.7D-01, 5.2D-02, -1.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.332935 3 C s 130 -2.571685 5 C s
14 -2.434985 1 C s 221 -2.022441 8 C s
225 -2.017885 8 C s 160 2.000978 6 C px
151 -1.672585 6 C s 152 -1.468504 6 C px
131 -1.401749 5 C px 123 -1.350156 5 C px
Vector 305 Occ=0.000000D+00 E= 5.090633D+00
MO Center= 3.0D-01, 5.2D-01, -3.5D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.993105 3 C s 130 -2.902851 5 C s
83 2.290441 3 C dxy 132 -1.798234 5 C py
45 1.728896 2 C py 35 1.603281 2 C s
66 -1.585984 3 C py 95 -1.545553 4 C py
37 -1.448029 2 C py 102 -1.450180 4 C px
Vector 306 Occ=0.000000D+00 E= 5.167945D+00
MO Center= -1.2D+00, 1.6D+00, 1.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 4.561124 1 C dxy 54 3.824195 2 C dxy
169 3.841992 6 C dxx 300 3.611787 11 H s
27 -3.360124 1 C dyy 330 -2.974267 14 H s
97 2.942264 4 C s 6 -2.925101 1 C s
56 2.892398 2 C dyy 310 -2.807686 12 H s
Vector 307 Occ=0.000000D+00 E= 5.267305D+00
MO Center= 3.7D-02, 2.9D-01, -8.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.616095 5 C s 170 -2.337399 6 C dxy
153 -2.303741 6 C py 123 2.281263 5 C px
94 2.102722 4 C px 66 2.078615 3 C py
72 -1.920437 3 C s 36 -1.907647 2 C px
7 -1.814221 1 C px 54 1.689884 2 C dxy
Vector 308 Occ=0.000000D+00 E= 5.313313D+00
MO Center= 1.8D+00, 1.1D-01, -2.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 4.203325 3 C dxy 130 2.438678 5 C s
56 2.297781 2 C dyy 72 -2.259732 3 C s
222 1.913529 8 C px 236 1.906813 8 C dxy
69 1.895894 3 C px 66 -1.843943 3 C py
36 1.667624 2 C px 68 1.608100 3 C s
Vector 309 Occ=0.000000D+00 E= 5.614286D+00
MO Center= 2.6D+00, 1.5D+00, 2.9D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.813017 3 C s 276 1.796095 10 O px
130 -1.702475 5 C s 221 -1.697616 8 C s
250 -1.580955 9 O s 238 1.445369 8 C dyy
85 -1.423637 3 C dyy 68 1.388362 3 C s
222 1.310554 8 C px 223 -1.212994 8 C py
Vector 310 Occ=0.000000D+00 E= 6.025575D+00
MO Center= 2.6D+00, 1.2D+00, 1.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.938672 3 C s 14 -1.925514 1 C s
218 1.664358 8 C px 112 1.608910 4 C dxy
221 -1.487016 8 C s 85 -1.466046 3 C dyy
277 1.438307 10 O py 82 1.350994 3 C dxx
54 -1.334919 2 C dxy 39 -1.287458 2 C s
Vector 311 Occ=0.000000D+00 E= 6.373481D+00
MO Center= 2.7D+00, 3.8D-01, -1.9D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
236 2.539133 8 C dxy 219 2.430342 8 C py
97 2.378881 4 C s 248 1.717219 9 O py
217 -1.647198 8 C s 250 1.367089 9 O s
70 1.259288 3 C py 85 1.170830 3 C dyy
93 -1.151104 4 C s 265 -1.147050 9 O dxy
Vector 312 Occ=0.000000D+00 E= 6.784710D+00
MO Center= 2.9D+00, 9.2D-02, -3.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 -1.378598 9 O dxz 70 1.348738 3 C py
39 -1.112994 2 C s 262 -0.816838 9 O dyz
266 0.709681 9 O dxz 98 0.663502 4 C px
130 0.597488 5 C s 291 -0.574286 10 O dyz
14 -0.566392 1 C s 97 0.546714 4 C s
Vector 313 Occ=0.000000D+00 E= 6.862064D+00
MO Center= 2.8D+00, 1.3D+00, 2.0D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
289 1.511024 10 O dxz 70 -1.180344 3 C py
97 -0.996325 4 C s 40 0.910512 2 C px
295 -0.872765 10 O dxz 39 0.840550 2 C s
288 -0.816536 10 O dxy 130 -0.613426 5 C s
14 0.583840 1 C s 294 0.556149 10 O dxy
Vector 314 Occ=0.000000D+00 E= 6.882455D+00
MO Center= 2.9D+00, -1.9D-01, -4.3D-01, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.271399 3 C s 14 -1.248957 1 C s
236 -1.217179 8 C dxy 259 -1.161196 9 O dxy
127 -1.013419 5 C px 223 -0.992317 8 C py
126 -0.981089 5 C s 279 0.938227 10 O s
250 -0.871199 9 O s 97 0.863670 4 C s
Vector 315 Occ=0.000000D+00 E= 6.973017D+00
MO Center= 2.8D+00, 1.3D+00, 1.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 1.112595 10 O dyz 97 -0.911947 4 C s
70 -0.814978 3 C py 297 -0.779538 10 O dyz
72 -0.757670 3 C s 290 -0.699580 10 O dyy
54 -0.666622 2 C dxy 292 0.654933 10 O dzz
225 0.649055 8 C s 260 -0.591983 9 O dxz
Vector 316 Occ=0.000000D+00 E= 7.083453D+00
MO Center= 2.9D+00, 3.0D-02, -3.4D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 -1.014227 9 O dyz 260 1.005153 9 O dxz
72 -0.810479 3 C s 268 0.808353 9 O dyz
266 -0.783231 9 O dxz 85 0.748921 3 C dyy
289 -0.670592 10 O dxz 239 0.617499 8 C dyz
69 -0.588763 3 C px 112 -0.588994 4 C dxy
Vector 317 Occ=0.000000D+00 E= 7.176451D+00
MO Center= 2.8D+00, 1.1D+00, 1.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 3.151776 10 O s 236 2.194258 8 C dxy
223 -1.846645 8 C py 83 1.713676 3 C dxy
280 -1.445778 10 O px 217 -1.092516 8 C s
340 -1.061341 15 H s 254 -1.051360 9 O s
250 -0.997677 9 O s 298 -0.934760 10 O dzz
Vector 318 Occ=0.000000D+00 E= 7.232874D+00
MO Center= 2.9D+00, 5.5D-01, -1.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.460970 9 O s 279 -2.605404 10 O s
223 1.916591 8 C py 236 1.895308 8 C dxy
83 1.508827 3 C dxy 252 1.359555 9 O py
221 1.092305 8 C s 283 -1.005724 10 O s
235 -0.995561 8 C dxx 291 0.950602 10 O dyz
Vector 319 Occ=0.000000D+00 E= 7.307695D+00
MO Center= 2.9D+00, 5.3D-01, -1.4D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 3.468055 10 O s 250 2.496236 9 O s
72 -2.432489 3 C s 238 -2.102168 8 C dyy
340 -1.893228 15 H s 14 1.800177 1 C s
280 -1.738205 10 O px 69 1.565341 3 C px
283 -1.430135 10 O s 251 -1.404451 9 O px
Vector 320 Occ=0.000000D+00 E= 7.394409D+00
MO Center= 2.9D+00, 1.0D+00, 5.4D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.680977 9 O s 279 2.899379 10 O s
235 -2.791469 8 C dxx 68 -2.708866 3 C s
225 2.645580 8 C s 39 2.526541 2 C s
217 -2.437190 8 C s 238 -2.016546 8 C dyy
281 -1.854714 10 O py 159 -1.831751 6 C s
Vector 321 Occ=0.000000D+00 E= 7.486423D+00
MO Center= 2.9D+00, 1.4D+00, 2.1D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 1.800197 15 H s 294 1.641462 10 O dxy
130 1.554198 5 C s 279 -1.543851 10 O s
225 1.518856 8 C s 288 -1.500895 10 O dxy
72 -1.445159 3 C s 222 -1.420980 8 C px
159 -1.342073 6 C s 69 -1.247464 3 C px
Vector 322 Occ=0.000000D+00 E= 8.530744D+00
MO Center= -8.3D-01, 3.2D-01, 5.1D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.373294 5 C s 151 3.174450 6 C s
93 2.996024 4 C s 35 2.828023 2 C s
6 2.756792 1 C s 155 2.576559 6 C s
97 2.381293 4 C s 64 2.332093 3 C s
126 2.298024 5 C s 196 -2.195766 7 Cl s
Vector 323 Occ=0.000000D+00 E= 8.662329D+00
MO Center= -6.6D-01, 5.7D-01, 2.4D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -4.038798 5 C s 35 3.999434 2 C s
126 -3.260834 5 C s 6 3.132242 1 C s
39 2.898704 2 C s 10 2.503528 1 C s
93 -2.312695 4 C s 97 -1.925856 4 C s
52 -1.818103 2 C dzz 50 -1.806280 2 C dyy
Vector 324 Occ=0.000000D+00 E= 8.680984D+00
MO Center= -4.7D-01, 4.4D-01, -2.4D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.266480 3 C s 151 -3.520173 6 C s
68 3.400935 3 C s 93 3.151605 4 C s
155 -3.123028 6 C s 6 -2.680470 1 C s
72 -2.430604 3 C s 81 -1.954655 3 C dzz
76 -1.929433 3 C dxx 79 -1.918283 3 C dyy
Vector 325 Occ=0.000000D+00 E= 8.839195D+00
MO Center= 2.1D+00, 5.6D-01, -9.6D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 8.085498 8 C s 72 -5.862937 3 C s
217 5.670420 8 C s 130 3.222456 5 C s
232 -3.075711 8 C dyy 229 -3.035074 8 C dxx
234 -3.049609 8 C dzz 238 -3.035399 8 C dyy
240 -2.770051 8 C dzz 235 -2.749435 8 C dxx
Vector 326 Occ=0.000000D+00 E= 8.909738D+00
MO Center= -7.1D-01, 4.2D-01, 4.5D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -7.145480 5 C s 72 6.689499 3 C s
39 5.583742 2 C s 126 5.195253 5 C s
225 -4.881056 8 C s 155 -4.343538 6 C s
68 -3.389482 3 C s 122 3.228373 5 C s
159 3.136183 6 C s 35 2.999250 2 C s
Vector 327 Occ=0.000000D+00 E= 8.919163D+00
MO Center= -7.2D-01, 5.3D-01, 2.3D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -7.176852 3 C s 14 6.864912 1 C s
10 -5.766350 1 C s 97 -5.234426 4 C s
155 4.757296 6 C s 68 4.164566 3 C s
6 -3.082876 1 C s 93 -2.917206 4 C s
151 2.514583 6 C s 64 2.354833 3 C s
Vector 328 Occ=0.000000D+00 E= 9.025700D+00
MO Center= -4.1D-01, 5.6D-01, -4.5D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.237615 3 C s 39 -6.742043 2 C s
97 -6.496725 4 C s 10 6.344266 1 C s
126 5.923121 5 C s 155 -5.642054 6 C s
35 -2.502500 2 C s 64 2.376146 3 C s
6 2.351886 1 C s 93 -2.339878 4 C s
Vector 329 Occ=0.000000D+00 E= 1.434552D+01
MO Center= -2.0D+00, -2.4D+00, 1.6D-02, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 5.537754 7 Cl s 179 4.866955 7 Cl s
196 -3.805681 7 Cl s 177 -3.142990 7 Cl s
200 -2.657832 7 Cl dxx 203 -2.659077 7 Cl dyy
205 -2.659907 7 Cl dzz 206 -2.169371 7 Cl dxx
209 -2.155363 7 Cl dyy 211 -2.160706 7 Cl dzz
Vector 330 Occ=0.000000D+00 E= 1.762561D+01
MO Center= 2.9D+00, 1.1D+00, 8.9D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.498031 10 O s 279 4.620561 10 O s
72 -4.414687 3 C s 246 4.405407 9 O s
250 3.376485 9 O s 225 3.020181 8 C s
287 -2.738905 10 O dxx 292 -2.743742 10 O dzz
290 -2.729385 10 O dyy 130 2.679174 5 C s
Vector 331 Occ=0.000000D+00 E= 1.786141D+01
MO Center= 2.9D+00, 3.3D-01, -2.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.246297 9 O s 250 6.226406 9 O s
279 -4.261472 10 O s 275 -4.225491 10 O s
258 -2.750332 9 O dxx 261 -2.747688 9 O dyy
263 -2.750308 9 O dzz 269 -2.350044 9 O dzz
264 -2.332691 9 O dxx 267 -2.297624 9 O dyy
Vector 332 Occ=0.000000D+00 E= 2.586252D+01
MO Center= -2.0D+00, -2.3D+00, 1.6D-02, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 3.444307 7 Cl pz 183 3.412843 7 Cl pz
189 -2.434663 7 Cl pz 192 1.290854 7 Cl pz
195 -0.614881 7 Cl pz 199 0.290029 7 Cl pz
225 0.198037 8 C s 72 -0.188692 3 C s
144 0.174994 5 C dyz 130 0.168054 5 C s
Vector 333 Occ=0.000000D+00 E= 2.622186D+01
MO Center= -2.0D+00, -2.3D+00, 1.6D-02, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.127480 7 Cl px 181 3.109305 7 Cl px
187 -2.275479 7 Cl px 14 2.047887 1 C s
127 -1.895231 5 C px 97 1.835173 4 C s
185 -1.519172 7 Cl py 182 -1.510365 7 Cl py
155 -1.455521 6 C s 98 -1.363868 4 C px
Vector 334 Occ=0.000000D+00 E= 2.766951D+01
MO Center= -2.0D+00, -2.3D+00, 1.6D-02, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.876881 4 C s 155 4.694741 6 C s
126 -4.076361 5 C s 68 -3.807751 3 C s
10 -3.654996 1 C s 182 -3.259497 7 Cl py
185 -3.235338 7 Cl py 128 -2.787919 5 C py
188 2.654511 7 Cl py 39 2.533596 2 C s
Vector 335 Occ=0.000000D+00 E= 3.452725D+01
MO Center= -7.4D-01, 5.1D-01, 4.2D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.003492 1 C s 6 2.764010 1 C s
126 2.768095 5 C s 97 2.745599 4 C s
151 2.721903 6 C s 196 -2.735216 7 Cl s
35 2.676502 2 C s 93 2.649931 4 C s
122 2.403898 5 C s 155 2.354715 6 C s
Vector 336 Occ=0.000000D+00 E= 3.564665D+01
MO Center= -8.9D-03, 3.4D-01, -2.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 6.996666 8 C s 155 -5.807132 6 C s
151 -3.986681 6 C s 97 3.634652 4 C s
217 3.340743 8 C s 147 3.074144 6 C s
213 -2.945778 8 C s 68 -2.674187 3 C s
169 2.391358 6 C dxx 238 -2.141297 8 C dyy
Vector 337 Occ=0.000000D+00 E= 3.583722D+01
MO Center= -4.1D-03, 7.2D-01, -1.3D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.367005 2 C s 35 4.206761 2 C s
93 -3.831477 4 C s 130 -3.656544 5 C s
31 -3.277662 2 C s 97 -3.226734 4 C s
14 2.965151 1 C s 89 2.719721 4 C s
221 2.580790 8 C s 225 -2.477046 8 C s
Vector 338 Occ=0.000000D+00 E= 3.591281D+01
MO Center= -8.3D-01, 9.4D-01, 1.0D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 -8.102427 1 C s 10 7.745438 1 C s
72 7.627119 3 C s 6 4.031272 1 C s
97 3.886154 4 C s 68 -3.686949 3 C s
2 -3.457050 1 C s 126 -3.152281 5 C s
155 -3.102716 6 C s 16 2.804018 1 C py
Vector 339 Occ=0.000000D+00 E= 3.606150D+01
MO Center= 4.0D-01, 6.4D-01, -2.7D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.731817 3 C s 130 -6.197784 5 C s
221 -5.486861 8 C s 225 -4.569521 8 C s
155 -4.408275 6 C s 217 -3.512229 8 C s
159 3.373168 6 C s 39 3.220593 2 C s
126 3.215903 5 C s 213 2.879557 8 C s
Vector 340 Occ=0.000000D+00 E= 3.613668D+01
MO Center= -1.3D-01, -1.1D-02, -1.3D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.843490 3 C s 68 -6.289590 3 C s
130 -5.533461 5 C s 126 5.413171 5 C s
64 -4.673033 3 C s 225 -4.127909 8 C s
122 4.017965 5 C s 60 3.432490 3 C s
118 -2.979883 5 C s 143 -2.644498 5 C dyy
Vector 341 Occ=0.000000D+00 E= 3.648343D+01
MO Center= -3.8D-01, 2.9D-01, -7.7D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.530666 4 C s 126 -5.125522 5 C s
68 -5.026467 3 C s 39 3.883231 2 C s
155 3.848671 6 C s 10 -3.578465 1 C s
221 3.580922 8 C s 93 3.123064 4 C s
35 3.089808 2 C s 151 2.964252 6 C s
Vector 342 Occ=0.000000D+00 E= 6.693889D+01
MO Center= 2.9D+00, 8.4D-01, -1.3D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.773124 3 C s 250 -4.071381 9 O s
275 -4.089278 10 O s 279 -3.947127 10 O s
246 -3.535920 9 O s 225 -3.439229 8 C s
271 3.243285 10 O s 130 -2.905127 5 C s
242 2.861144 9 O s 283 2.126133 10 O s
Vector 343 Occ=0.000000D+00 E= 6.763620D+01
MO Center= 2.9D+00, 5.8D-01, -1.2D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 5.887423 9 O s 279 -4.957662 10 O s
246 3.864945 9 O s 275 -3.449147 10 O s
242 -3.285127 9 O s 271 2.903911 10 O s
283 2.145514 10 O s 241 2.040431 9 O s
269 -1.986571 9 O dzz 264 -1.972893 9 O dxx
Vector 344 Occ=0.000000D+00 E= 2.211155D+02
MO Center= -2.0D+00, -2.3D+00, 1.6D-02, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 1.979249 7 Cl s 177 -1.767257 7 Cl s
175 -1.555325 7 Cl s 180 1.239882 7 Cl s
179 1.087364 7 Cl s 196 -0.872880 7 Cl s
178 0.772386 7 Cl s 200 -0.627872 7 Cl dxx
203 -0.628052 7 Cl dyy 205 -0.628293 7 Cl dzz
center of mass
--------------
x = -0.00976454 y = -0.14039464 z = -0.01910813
moments of inertia (a.u.)
------------------
1284.052454443422 -795.477248244889 36.334421552415
-795.477248244889 2117.985618235284 -46.280729569721
36.334421552415 -46.280729569721 3355.909062907836
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 -1.387027 -0.396261 -0.396261 -0.594505
1 0 1 0 1.297347 2.106986 2.106986 -2.916624
1 0 0 1 0.447813 0.626972 0.626972 -0.806132
2 2 0 0 -56.338883 -565.727648 -565.727648 1075.116414
2 1 1 0 -0.668663 -194.327556 -194.327556 387.986449
2 1 0 1 2.128870 8.964892 8.964892 -15.800914
2 0 2 0 -42.834020 -351.865418 -351.865418 660.896816
2 0 1 1 0.822800 -12.976335 -12.976335 26.775470
2 0 0 2 -48.997562 -30.803143 -30.803143 12.608725
Saving state for dft with suffix hess
/home/bylaska/Projects/Work/RUNARROWS/dft-b3lyp-C7Cl1H5O2-93015.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 4645.2 date: Mon Apr 1 13:09:33 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.88956E-07
Largest S eigenvalue : 7.53547E-06
Time after variat. SCF: 4648.7
Time prior to 1st pass: 4648.8
Total DFT energy = -880.581532403707
One electron energy = -2296.835225243296
Coulomb energy = 951.772612724341
Exchange-Corr. energy = -85.327207901204
Nuclear repulsion energy = 549.808288016452
Numeric. integr. density = 80.000005686091
Total iterative time = 121.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.703574 3.062217 0.056465 0.006881 -0.000375 -0.000179
2 C -0.095154 3.259389 -0.002421 0.000000 0.000000 0.000000
3 C 1.393592 1.082325 -0.055510 0.000000 0.000000 0.000000
4 C 0.241559 -1.290374 -0.069412 0.000000 0.000000 0.000000
5 C -2.368129 -1.450770 0.013856 0.000000 0.000000 0.000000
6 C -3.868094 0.705393 0.078183 0.000000 0.000000 0.000000
7 Cl -3.815696 -4.433024 0.029706 0.000000 0.000000 0.000000
8 C 4.226605 1.140576 -0.153748 0.000000 0.000000 0.000000
9 O 5.479096 -0.591163 -0.911252 0.000000 0.000000 0.000000
10 O 5.372941 3.283679 0.670601 0.000000 0.000000 0.000000
11 H -3.864836 4.749050 0.074023 0.000000 0.000000 0.000000
12 H 0.751332 5.119130 -0.082904 0.000000 0.000000 0.000000
13 H 1.401933 -2.965118 -0.147579 0.000000 0.000000 0.000000
14 H -5.900456 0.535277 0.132487 0.000000 0.000000 0.000000
15 H 4.167235 4.413769 1.433572 0.000000 0.000000 0.000000
atom: 1 xyz: 1(-) wall time: 4808.5 date: Mon Apr 1 13:12:16 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.91391E-07
Largest S eigenvalue : 7.61033E-06
Time after variat. SCF: 4812.0
Time prior to 1st pass: 4812.1
Total DFT energy = -880.581533260089
One electron energy = -2296.578299074999
Coulomb energy = 951.642234846135
Exchange-Corr. energy = -85.325819165360
Nuclear repulsion energy = 549.680350134134
Numeric. integr. density = 80.000005666277
Total iterative time = 123.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.723574 3.062217 0.056465 -0.006767 0.000414 0.000067
2 C -0.095154 3.259389 -0.002421 0.000000 0.000000 0.000000
3 C 1.393592 1.082325 -0.055510 0.000000 0.000000 0.000000
4 C 0.241559 -1.290374 -0.069412 0.000000 0.000000 0.000000
5 C -2.368129 -1.450770 0.013856 0.000000 0.000000 0.000000
6 C -3.868094 0.705393 0.078183 0.000000 0.000000 0.000000
7 Cl -3.815696 -4.433024 0.029706 0.000000 0.000000 0.000000
8 C 4.226605 1.140576 -0.153748 0.000000 0.000000 0.000000
9 O 5.479096 -0.591163 -0.911252 0.000000 0.000000 0.000000
10 O 5.372941 3.283679 0.670601 0.000000 0.000000 0.000000
11 H -3.864836 4.749050 0.074023 0.000000 0.000000 0.000000
12 H 0.751332 5.119130 -0.082904 0.000000 0.000000 0.000000
13 H 1.401933 -2.965118 -0.147579 0.000000 0.000000 0.000000
14 H -5.900456 0.535277 0.132487 0.000000 0.000000 0.000000
15 H 4.167235 4.413769 1.433572 0.000000 0.000000 0.000000
atom: 1 xyz: 2(+) wall time: 4975.1 date: Mon Apr 1 13:15:03 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.91690E-07
Largest S eigenvalue : 7.61120E-06
Time after variat. SCF: 4978.6
Time prior to 1st pass: 4978.7
Total DFT energy = -880.581529041790
One electron energy = -2296.528594637758
Coulomb energy = 951.618074533182
Exchange-Corr. energy = -85.325663605367
Nuclear repulsion energy = 549.654654668153
Numeric. integr. density = 80.000005816472
Total iterative time = 74.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.713574 3.072217 0.056465 -0.000392 0.007177 -0.000061
2 C -0.095154 3.259389 -0.002421 0.000000 0.000000 0.000000
3 C 1.393592 1.082325 -0.055510 0.000000 0.000000 0.000000
4 C 0.241559 -1.290374 -0.069412 0.000000 0.000000 0.000000
5 C -2.368129 -1.450770 0.013856 0.000000 0.000000 0.000000
6 C -3.868094 0.705393 0.078183 0.000000 0.000000 0.000000
7 Cl -3.815696 -4.433024 0.029706 0.000000 0.000000 0.000000
8 C 4.226605 1.140576 -0.153748 0.000000 0.000000 0.000000
9 O 5.479096 -0.591163 -0.911252 0.000000 0.000000 0.000000
10 O 5.372941 3.283679 0.670601 0.000000 0.000000 0.000000
11 H -3.864836 4.749050 0.074023 0.000000 0.000000 0.000000
12 H 0.751332 5.119130 -0.082904 0.000000 0.000000 0.000000
13 H 1.401933 -2.965118 -0.147579 0.000000 0.000000 0.000000
14 H -5.900456 0.535277 0.132487 0.000000 0.000000 0.000000
15 H 4.167235 4.413769 1.433572 0.000000 0.000000 0.000000
atom: 1 xyz: 2(-) wall time: 5090.1 date: Mon Apr 1 13:16:58 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.88733E-07
Largest S eigenvalue : 7.53522E-06
Time after variat. SCF: 5093.6
Time prior to 1st pass: 5093.7
Total DFT energy = -880.581529390565
One electron energy = -2296.884603342352
Coulomb energy = 951.796520218025
Exchange-Corr. energy = -85.327336398308
Nuclear repulsion energy = 549.833890132070
Numeric. integr. density = 80.000005520874
Total iterative time = 75.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.713574 3.052217 0.056465 0.000279 -0.007195 -0.000046
2 C -0.095154 3.259389 -0.002421 0.000000 0.000000 0.000000
3 C 1.393592 1.082325 -0.055510 0.000000 0.000000 0.000000
4 C 0.241559 -1.290374 -0.069412 0.000000 0.000000 0.000000
5 C -2.368129 -1.450770 0.013856 0.000000 0.000000 0.000000
6 C -3.868094 0.705393 0.078183 0.000000 0.000000 0.000000
7 Cl -3.815696 -4.433024 0.029706 0.000000 0.000000 0.000000
8 C 4.226605 1.140576 -0.153748 0.000000 0.000000 0.000000
9 O 5.479096 -0.591163 -0.911252 0.000000 0.000000 0.000000
10 O 5.372941 3.283679 0.670601 0.000000 0.000000 0.000000
11 H -3.864836 4.749050 0.074023 0.000000 0.000000 0.000000
12 H 0.751332 5.119130 -0.082904 0.000000 0.000000 0.000000
13 H 1.401933 -2.965118 -0.147579 0.000000 0.000000 0.000000
14 H -5.900456 0.535277 0.132487 0.000000 0.000000 0.000000
15 H 4.167235 4.413769 1.433572 0.000000 0.000000 0.000000
atom: 1 xyz: 3(+) wall time: 5210.0 date: Mon Apr 1 13:18:58 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.87254E-07
Largest S eigenvalue : 7.58702E-06
Time after variat. SCF: 5213.5
Time prior to 1st pass: 5213.6
Total DFT energy = -880.581560849788
One electron energy = -2296.703752906666
Coulomb energy = 951.706649138010
Exchange-Corr. energy = -85.326548457615
Nuclear repulsion energy = 549.742091376482
Numeric. integr. density = 80.000005689808
Total iterative time = 73.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.713574 3.062217 0.066465 -0.000140 -0.000008 0.001302
2 C -0.095154 3.259389 -0.002421 0.000000 0.000000 0.000000
3 C 1.393592 1.082325 -0.055510 0.000000 0.000000 0.000000
4 C 0.241559 -1.290374 -0.069412 0.000000 0.000000 0.000000
5 C -2.368129 -1.450770 0.013856 0.000000 0.000000 0.000000
6 C -3.868094 0.705393 0.078183 0.000000 0.000000 0.000000
7 Cl -3.815696 -4.433024 0.029706 0.000000 0.000000 0.000000
8 C 4.226605 1.140576 -0.153748 0.000000 0.000000 0.000000
9 O 5.479096 -0.591163 -0.911252 0.000000 0.000000 0.000000
10 O 5.372941 3.283679 0.670601 0.000000 0.000000 0.000000
11 H -3.864836 4.749050 0.074023 0.000000 0.000000 0.000000
12 H 0.751332 5.119130 -0.082904 0.000000 0.000000 0.000000
13 H 1.401933 -2.965118 -0.147579 0.000000 0.000000 0.000000
14 H -5.900456 0.535277 0.132487 0.000000 0.000000 0.000000
15 H 4.167235 4.413769 1.433572 0.000000 0.000000 0.000000
atom: 1 xyz: 3(-) wall time: 5327.4 date: Mon Apr 1 13:20:55 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.98987E-07
Largest S eigenvalue : 7.57111E-06
Time after variat. SCF: 5330.9
Time prior to 1st pass: 5331.0
Total DFT energy = -880.581559515123
One electron energy = -2296.707933542756
Coulomb energy = 951.707241858527
Exchange-Corr. energy = -85.326410208507
Nuclear repulsion energy = 549.745542377613
Numeric. integr. density = 80.000005659743
Total iterative time = 73.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.713574 3.062217 0.046465 0.000140 0.000021 -0.001411
2 C -0.095154 3.259389 -0.002421 0.000000 0.000000 0.000000
3 C 1.393592 1.082325 -0.055510 0.000000 0.000000 0.000000
4 C 0.241559 -1.290374 -0.069412 0.000000 0.000000 0.000000
5 C -2.368129 -1.450770 0.013856 0.000000 0.000000 0.000000
6 C -3.868094 0.705393 0.078183 0.000000 0.000000 0.000000
7 Cl -3.815696 -4.433024 0.029706 0.000000 0.000000 0.000000
8 C 4.226605 1.140576 -0.153748 0.000000 0.000000 0.000000
9 O 5.479096 -0.591163 -0.911252 0.000000 0.000000 0.000000
10 O 5.372941 3.283679 0.670601 0.000000 0.000000 0.000000
11 H -3.864836 4.749050 0.074023 0.000000 0.000000 0.000000
12 H 0.751332 5.119130 -0.082904 0.000000 0.000000 0.000000
13 H 1.401933 -2.965118 -0.147579 0.000000 0.000000 0.000000
14 H -5.900456 0.535277 0.132487 0.000000 0.000000 0.000000
15 H 4.167235 4.413769 1.433572 0.000000 0.000000 0.000000
atom: 2 xyz: 1(+) wall time: 5447.4 date: Mon Apr 1 13:22:55 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.95623E-07
Largest S eigenvalue : 7.62559E-06
Time after variat. SCF: 5450.9
Time prior to 1st pass: 5451.0
Total DFT energy = -880.581533768516
One electron energy = -2296.695721001333
Coulomb energy = 951.701458031492
Exchange-Corr. energy = -85.326059654456
Nuclear repulsion energy = 549.738788855781
Numeric. integr. density = 80.000005101688
Total iterative time = 122.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.713574 3.062217 0.056465 -0.003219 0.000208 -0.000001
2 C -0.085154 3.259389 -0.002421 0.006641 0.000328 -0.000072
3 C 1.393592 1.082325 -0.055510 0.000000 0.000000 0.000000
4 C 0.241559 -1.290374 -0.069412 0.000000 0.000000 0.000000
5 C -2.368129 -1.450770 0.013856 0.000000 0.000000 0.000000
6 C -3.868094 0.705393 0.078183 0.000000 0.000000 0.000000
7 Cl -3.815696 -4.433024 0.029706 0.000000 0.000000 0.000000
8 C 4.226605 1.140576 -0.153748 0.000000 0.000000 0.000000
9 O 5.479096 -0.591163 -0.911252 0.000000 0.000000 0.000000
10 O 5.372941 3.283679 0.670601 0.000000 0.000000 0.000000
11 H -3.864836 4.749050 0.074023 0.000000 0.000000 0.000000
12 H 0.751332 5.119130 -0.082904 0.000000 0.000000 0.000000
13 H 1.401933 -2.965118 -0.147579 0.000000 0.000000 0.000000
14 H -5.900456 0.535277 0.132487 0.000000 0.000000 0.000000
15 H 4.167235 4.413769 1.433572 0.000000 0.000000 0.000000
atom: 2 xyz: 1(-) wall time: 5627.7 date: Mon Apr 1 13:25:56 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.84737E-07
Largest S eigenvalue : 7.52169E-06
Time after variat. SCF: 5631.2
Time prior to 1st pass: 5631.3
Total DFT energy = -880.581533234836
One electron energy = -2296.718053520991
Coulomb energy = 951.713530553618
Exchange-Corr. energy = -85.326971146077
Nuclear repulsion energy = 549.749960878614
Numeric. integr. density = 80.000006094146
Total iterative time = 123.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.713574 3.062217 0.056465 0.003336 -0.000184 -0.000112
2 C -0.105154 3.259389 -0.002421 -0.006742 -0.000364 0.000224
3 C 1.393592 1.082325 -0.055510 0.000000 0.000000 0.000000
4 C 0.241559 -1.290374 -0.069412 0.000000 0.000000 0.000000
5 C -2.368129 -1.450770 0.013856 0.000000 0.000000 0.000000
6 C -3.868094 0.705393 0.078183 0.000000 0.000000 0.000000
7 Cl -3.815696 -4.433024 0.029706 0.000000 0.000000 0.000000
8 C 4.226605 1.140576 -0.153748 0.000000 0.000000 0.000000
9 O 5.479096 -0.591163 -0.911252 0.000000 0.000000 0.000000
10 O 5.372941 3.283679 0.670601 0.000000 0.000000 0.000000
11 H -3.864836 4.749050 0.074023 0.000000 0.000000 0.000000
12 H 0.751332 5.119130 -0.082904 0.000000 0.000000 0.000000
13 H 1.401933 -2.965118 -0.147579 0.000000 0.000000 0.000000
14 H -5.900456 0.535277 0.132487 0.000000 0.000000 0.000000
15 H 4.167235 4.413769 1.433572 0.000000 0.000000 0.000000
atom: 2 xyz: 2(+) wall time: 5807.2 date: Mon Apr 1 13:28:55 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.00452E-07
Largest S eigenvalue : 7.62825E-06
Time after variat. SCF: 5810.8
Time prior to 1st pass: 5810.8
Total DFT energy = -880.581530299648
One electron energy = -2296.515935405399
Coulomb energy = 951.613213152859
Exchange-Corr. energy = -85.325533077423
Nuclear repulsion energy = 549.646725030315
Numeric. integr. density = 80.000006166466
Total iterative time = 72.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.713574 3.062217 0.056465 -0.000486 -0.001314 -0.000037
2 C -0.095154 3.269389 -0.002421 0.000345 0.007156 0.000005
3 C 1.393592 1.082325 -0.055510 0.000000 0.000000 0.000000
4 C 0.241559 -1.290374 -0.069412 0.000000 0.000000 0.000000
5 C -2.368129 -1.450770 0.013856 0.000000 0.000000 0.000000
6 C -3.868094 0.705393 0.078183 0.000000 0.000000 0.000000
7 Cl -3.815696 -4.433024 0.029706 0.000000 0.000000 0.000000
8 C 4.226605 1.140576 -0.153748 0.000000 0.000000 0.000000
9 O 5.479096 -0.591163 -0.911252 0.000000 0.000000 0.000000
10 O 5.372941 3.283679 0.670601 0.000000 0.000000 0.000000
11 H -3.864836 4.749050 0.074023 0.000000 0.000000 0.000000
12 H 0.751332 5.119130 -0.082904 0.000000 0.000000 0.000000
13 H 1.401933 -2.965118 -0.147579 0.000000 0.000000 0.000000
14 H -5.900456 0.535277 0.132487 0.000000 0.000000 0.000000
15 H 4.167235 4.413769 1.433572 0.000000 0.000000 0.000000
atom: 2 xyz: 2(-) wall time: 5946.1 date: Mon Apr 1 13:31:14 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.79974E-07
Largest S eigenvalue : 7.51682E-06
Time after variat. SCF: 5949.6
Time prior to 1st pass: 5949.7
Total DFT energy = -880.581529365086
One electron energy = -2296.897138107058
Coulomb energy = 951.801338280945
Exchange-Corr. energy = -85.327472354896
Nuclear repulsion energy = 549.841742815923
Numeric. integr. density = 80.000005244751
Total iterative time = 73.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.713574 3.062217 0.056465 0.000475 0.001328 -0.000072
2 C -0.095154 3.249389 -0.002421 -0.000226 -0.007141 0.000138
3 C 1.393592 1.082325 -0.055510 0.000000 0.000000 0.000000
4 C 0.241559 -1.290374 -0.069412 0.000000 0.000000 0.000000
5 C -2.368129 -1.450770 0.013856 0.000000 0.000000 0.000000
6 C -3.868094 0.705393 0.078183 0.000000 0.000000 0.000000
7 Cl -3.815696 -4.433024 0.029706 0.000000 0.000000 0.000000
8 C 4.226605 1.140576 -0.153748 0.000000 0.000000 0.000000
9 O 5.479096 -0.591163 -0.911252 0.000000 0.000000 0.000000
10 O 5.372941 3.283679 0.670601 0.000000 0.000000 0.000000
11 H -3.864836 4.749050 0.074023 0.000000 0.000000 0.000000
12 H 0.751332 5.119130 -0.082904 0.000000 0.000000 0.000000
13 H 1.401933 -2.965118 -0.147579 0.000000 0.000000 0.000000
14 H -5.900456 0.535277 0.132487 0.000000 0.000000 0.000000
15 H 4.167235 4.413769 1.433572 0.000000 0.000000 0.000000
atom: 2 xyz: 3(+) wall time: 6079.4 date: Mon Apr 1 13:33:27 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.00631E-07
Largest S eigenvalue : 7.54252E-06
Time after variat. SCF: 6083.0
Time prior to 1st pass: 6083.0
Total DFT energy = -880.581559067114
One electron energy = -2296.707922138999
Coulomb energy = 951.708339701624
Exchange-Corr. energy = -85.326491560874
Nuclear repulsion energy = 549.744514931135
Numeric. integr. density = 80.000005329069
Total iterative time = 71.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.713574 3.062217 0.056465 0.000046 0.000005 -0.000693
2 C -0.095154 3.259389 0.007579 -0.000137 -0.000079 0.001424
3 C 1.393592 1.082325 -0.055510 0.000000 0.000000 0.000000
4 C 0.241559 -1.290374 -0.069412 0.000000 0.000000 0.000000
5 C -2.368129 -1.450770 0.013856 0.000000 0.000000 0.000000
6 C -3.868094 0.705393 0.078183 0.000000 0.000000 0.000000
7 Cl -3.815696 -4.433024 0.029706 0.000000 0.000000 0.000000
8 C 4.226605 1.140576 -0.153748 0.000000 0.000000 0.000000
9 O 5.479096 -0.591163 -0.911252 0.000000 0.000000 0.000000
10 O 5.372941 3.283679 0.670601 0.000000 0.000000 0.000000
11 H -3.864836 4.749050 0.074023 0.000000 0.000000 0.000000
12 H 0.751332 5.119130 -0.082904 0.000000 0.000000 0.000000
13 H 1.401933 -2.965118 -0.147579 0.000000 0.000000 0.000000
14 H -5.900456 0.535277 0.132487 0.000000 0.000000 0.000000
15 H 4.167235 4.413769 1.433572 0.000000 0.000000 0.000000
atom: 2 xyz: 3(-) wall time: 6207.0 date: Mon Apr 1 13:35:35 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.83391E-07
Largest S eigenvalue : 7.61292E-06
Time after variat. SCF: 6210.5
Time prior to 1st pass: 6210.6
Total DFT energy = -880.581560964683
One electron energy = -2296.703719801234
Coulomb energy = 951.705545987809
Exchange-Corr. energy = -85.326471343699
Nuclear repulsion energy = 549.743084192442
Numeric. integr. density = 80.000006034941
Total iterative time = 72.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.713574 3.062217 0.056465 -0.000058 0.000011 0.000584
2 C -0.095154 3.259389 -0.012421 0.000152 0.000067 -0.001272
3 C 1.393592 1.082325 -0.055510 0.000000 0.000000 0.000000
4 C 0.241559 -1.290374 -0.069412 0.000000 0.000000 0.000000
5 C -2.368129 -1.450770 0.013856 0.000000 0.000000 0.000000
6 C -3.868094 0.705393 0.078183 0.000000 0.000000 0.000000
7 Cl -3.815696 -4.433024 0.029706 0.000000 0.000000 0.000000
8 C 4.226605 1.140576 -0.153748 0.000000 0.000000 0.000000
9 O 5.479096 -0.591163 -0.911252 0.000000 0.000000 0.000000
10 O 5.372941 3.283679 0.670601 0.000000 0.000000 0.000000
11 H -3.864836 4.749050 0.074023 0.000000 0.000000 0.000000
12 H 0.751332 5.119130 -0.082904 0.000000 0.000000 0.000000
13 H 1.401933 -2.965118 -0.147579 0.000000 0.000000 0.000000
14 H -5.900456 0.535277 0.132487 0.000000 0.000000 0.000000
15 H 4.167235 4.413769 1.433572 0.000000 0.000000 0.000000
atom: 3 xyz: 1(+) wall time: 6336.5 date: Mon Apr 1 13:37:44 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.90225E-07
Largest S eigenvalue : 7.53093E-06
Time after variat. SCF: 6340.0
Time prior to 1st pass: 6340.1
Total DFT energy = -880.581534220421
One electron energy = -2296.667194449395
Coulomb energy = 951.690155579790
Exchange-Corr. energy = -85.326651867838
Nuclear repulsion energy = 549.722156517022
Numeric. integr. density = 80.000005910096
Total iterative time = 73.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.713574 3.062217 0.056465 -0.000415 0.000223 -0.000038
2 C -0.095154 3.259389 -0.002421 -0.001795 0.001065 0.000090
3 C 1.403592 1.082325 -0.055510 0.006109 -0.000083 -0.000169
4 C 0.241559 -1.290374 -0.069412 0.000000 0.000000 0.000000
5 C -2.368129 -1.450770 0.013856 0.000000 0.000000 0.000000
6 C -3.868094 0.705393 0.078183 0.000000 0.000000 0.000000
7 Cl -3.815696 -4.433024 0.029706 0.000000 0.000000 0.000000
8 C 4.226605 1.140576 -0.153748 0.000000 0.000000 0.000000
9 O 5.479096 -0.591163 -0.911252 0.000000 0.000000 0.000000
10 O 5.372941 3.283679 0.670601 0.000000 0.000000 0.000000
11 H -3.864836 4.749050 0.074023 0.000000 0.000000 0.000000
12 H 0.751332 5.119130 -0.082904 0.000000 0.000000 0.000000
13 H 1.401933 -2.965118 -0.147579 0.000000 0.000000 0.000000
14 H -5.900456 0.535277 0.132487 0.000000 0.000000 0.000000
15 H 4.167235 4.413769 1.433572 0.000000 0.000000 0.000000
atom: 3 xyz: 1(-) wall time: 6483.6 date: Mon Apr 1 13:40:12 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.90210E-07
Largest S eigenvalue : 7.61685E-06
Time after variat. SCF: 6487.2
Time prior to 1st pass: 6487.2
Total DFT energy = -880.581534341785
One electron energy = -2296.746371023990
Coulomb energy = 951.724582612948
Exchange-Corr. energy = -85.326365406708
Nuclear repulsion energy = 549.766619475965
Numeric. integr. density = 80.000005410198
Total iterative time = 73.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.713574 3.062217 0.056465 0.000415 -0.000208 -0.000072
2 C -0.095154 3.259389 -0.002421 0.001822 -0.001104 0.000058
3 C 1.383592 1.082325 -0.055510 -0.006086 0.000125 0.000068
4 C 0.241559 -1.290374 -0.069412 0.000000 0.000000 0.000000
5 C -2.368129 -1.450770 0.013856 0.000000 0.000000 0.000000
6 C -3.868094 0.705393 0.078183 0.000000 0.000000 0.000000
7 Cl -3.815696 -4.433024 0.029706 0.000000 0.000000 0.000000
8 C 4.226605 1.140576 -0.153748 0.000000 0.000000 0.000000
9 O 5.479096 -0.591163 -0.911252 0.000000 0.000000 0.000000
10 O 5.372941 3.283679 0.670601 0.000000 0.000000 0.000000
11 H -3.864836 4.749050 0.074023 0.000000 0.000000 0.000000
12 H 0.751332 5.119130 -0.082904 0.000000 0.000000 0.000000
13 H 1.401933 -2.965118 -0.147579 0.000000 0.000000 0.000000
14 H -5.900456 0.535277 0.132487 0.000000 0.000000 0.000000
15 H 4.167235 4.413769 1.433572 0.000000 0.000000 0.000000
atom: 3 xyz: 2(+) wall time: 6626.4 date: Mon Apr 1 13:42:34 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.91583E-07
Largest S eigenvalue : 7.58358E-06
Time after variat. SCF: 6630.0
Time prior to 1st pass: 6630.0
Total DFT energy = -880.581532410766
One electron energy = -2296.678599677270
Coulomb energy = 951.693468059384
Exchange-Corr. energy = -85.326381445658
Nuclear repulsion energy = 549.729980652777
Numeric. integr. density = 80.000005915528
Total iterative time = 122.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.713574 3.062217 0.056465 0.000685 0.000379 -0.000080
2 C -0.095154 3.259389 -0.002421 0.000602 -0.002610 0.000069
3 C 1.393592 1.092325 -0.055510 -0.000165 0.006833 0.000190
4 C 0.241559 -1.290374 -0.069412 0.000000 0.000000 0.000000
5 C -2.368129 -1.450770 0.013856 0.000000 0.000000 0.000000
6 C -3.868094 0.705393 0.078183 0.000000 0.000000 0.000000
7 Cl -3.815696 -4.433024 0.029706 0.000000 0.000000 0.000000
8 C 4.226605 1.140576 -0.153748 0.000000 0.000000 0.000000
9 O 5.479096 -0.591163 -0.911252 0.000000 0.000000 0.000000
10 O 5.372941 3.283679 0.670601 0.000000 0.000000 0.000000
11 H -3.864836 4.749050 0.074023 0.000000 0.000000 0.000000
12 H 0.751332 5.119130 -0.082904 0.000000 0.000000 0.000000
13 H 1.401933 -2.965118 -0.147579 0.000000 0.000000 0.000000
14 H -5.900456 0.535277 0.132487 0.000000 0.000000 0.000000
15 H 4.167235 4.413769 1.433572 0.000000 0.000000 0.000000
atom: 3 xyz: 2(-) wall time: 6816.5 date: Mon Apr 1 13:45:44 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.88530E-07
Largest S eigenvalue : 7.55970E-06
Time after variat. SCF: 6820.0
Time prior to 1st pass: 6820.1
Total DFT energy = -880.581533175318
One electron energy = -2296.734794043422
Coulomb energy = 951.721333438392
Exchange-Corr. energy = -85.326652428943
Nuclear repulsion energy = 549.758579858655
Numeric. integr. density = 80.000005288401
Total iterative time = 122.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.713574 3.062217 0.056465 -0.000689 -0.000362 -0.000030
2 C -0.095154 3.259389 -0.002421 -0.000541 0.002544 0.000079
3 C 1.393592 1.072325 -0.055510 0.000029 -0.006830 -0.000289
4 C 0.241559 -1.290374 -0.069412 0.000000 0.000000 0.000000
5 C -2.368129 -1.450770 0.013856 0.000000 0.000000 0.000000
6 C -3.868094 0.705393 0.078183 0.000000 0.000000 0.000000
7 Cl -3.815696 -4.433024 0.029706 0.000000 0.000000 0.000000
8 C 4.226605 1.140576 -0.153748 0.000000 0.000000 0.000000
9 O 5.479096 -0.591163 -0.911252 0.000000 0.000000 0.000000
10 O 5.372941 3.283679 0.670601 0.000000 0.000000 0.000000
11 H -3.864836 4.749050 0.074023 0.000000 0.000000 0.000000
12 H 0.751332 5.119130 -0.082904 0.000000 0.000000 0.000000
13 H 1.401933 -2.965118 -0.147579 0.000000 0.000000 0.000000
14 H -5.900456 0.535277 0.132487 0.000000 0.000000 0.000000
15 H 4.167235 4.413769 1.433572 0.000000 0.000000 0.000000
atom: 3 xyz: 3(+) wall time: 7010.4 date: Mon Apr 1 13:48:58 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.88591E-07
Largest S eigenvalue : 7.64400E-06
Time after variat. SCF: 7013.9
Time prior to 1st pass: 7013.9
Total DFT energy = -880.581559851236
One electron energy = -2296.704515694200
Coulomb energy = 951.705169442374
Exchange-Corr. energy = -85.326320638957
Nuclear repulsion energy = 549.744107039546
Numeric. integr. density = 80.000005682808
Total iterative time = 73.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.713574 3.062217 0.056465 0.000030 0.000019 0.000024
2 C -0.095154 3.259389 -0.002421 0.000015 -0.000046 -0.000552
3 C 1.393592 1.082325 -0.045510 -0.000127 0.000249 0.001454
4 C 0.241559 -1.290374 -0.069412 0.000000 0.000000 0.000000
5 C -2.368129 -1.450770 0.013856 0.000000 0.000000 0.000000
6 C -3.868094 0.705393 0.078183 0.000000 0.000000 0.000000
7 Cl -3.815696 -4.433024 0.029706 0.000000 0.000000 0.000000
8 C 4.226605 1.140576 -0.153748 0.000000 0.000000 0.000000
9 O 5.479096 -0.591163 -0.911252 0.000000 0.000000 0.000000
10 O 5.372941 3.283679 0.670601 0.000000 0.000000 0.000000
11 H -3.864836 4.749050 0.074023 0.000000 0.000000 0.000000
12 H 0.751332 5.119130 -0.082904 0.000000 0.000000 0.000000
13 H 1.401933 -2.965118 -0.147579 0.000000 0.000000 0.000000
14 H -5.900456 0.535277 0.132487 0.000000 0.000000 0.000000
15 H 4.167235 4.413769 1.433572 0.000000 0.000000 0.000000
atom: 3 xyz: 3(-) wall time: 7150.8 date: Mon Apr 1 13:51:19 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.93724E-07
Largest S eigenvalue : 7.52693E-06
Time after variat. SCF: 7154.3
Time prior to 1st pass: 7154.4
Total DFT energy = -880.581558574846
One electron energy = -2296.706822572809
Coulomb energy = 951.708525786881
Exchange-Corr. energy = -85.326634946542
Nuclear repulsion energy = 549.743373157624
Numeric. integr. density = 80.000005670931
Total iterative time = 73.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.713574 3.062217 0.056465 -0.000034 -0.000003 -0.000134
2 C -0.095154 3.259389 -0.002421 -0.000005 0.000048 0.000703
3 C 1.393592 1.082325 -0.065510 0.000094 -0.000222 -0.001555
4 C 0.241559 -1.290374 -0.069412 0.000000 0.000000 0.000000
5 C -2.368129 -1.450770 0.013856 0.000000 0.000000 0.000000
6 C -3.868094 0.705393 0.078183 0.000000 0.000000 0.000000
7 Cl -3.815696 -4.433024 0.029706 0.000000 0.000000 0.000000
8 C 4.226605 1.140576 -0.153748 0.000000 0.000000 0.000000
9 O 5.479096 -0.591163 -0.911252 0.000000 0.000000 0.000000
10 O 5.372941 3.283679 0.670601 0.000000 0.000000 0.000000
11 H -3.864836 4.749050 0.074023 0.000000 0.000000 0.000000
12 H 0.751332 5.119130 -0.082904 0.000000 0.000000 0.000000
13 H 1.401933 -2.965118 -0.147579 0.000000 0.000000 0.000000
14 H -5.900456 0.535277 0.132487 0.000000 0.000000 0.000000
15 H 4.167235 4.413769 1.433572 0.000000 0.000000 0.000000
atom: 4 xyz: 1(+) wall time: 7288.3 date: Mon Apr 1 13:53:36 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.97335E-07
Largest S eigenvalue : 7.59644E-06
Time after variat. SCF: 7291.8
Time prior to 1st pass: 7291.9
Total DFT energy = -880.581532234156
One electron energy = -2296.628541574064
Coulomb energy = 951.668225766992
Exchange-Corr. energy = -85.325978130351
Nuclear repulsion energy = 549.704761703268
Numeric. integr. density = 80.000005573721
Total iterative time = 122.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.713574 3.062217 0.056465 -0.000458 -0.000273 -0.000050
2 C -0.095154 3.259389 -0.002421 0.000608 -0.000139 0.000048
3 C 1.393592 1.082325 -0.055510 -0.001550 -0.000395 0.000002
4 C 0.251559 -1.290374 -0.069412 0.006933 -0.000510 -0.000211
5 C -2.368129 -1.450770 0.013856 0.000000 0.000000 0.000000
6 C -3.868094 0.705393 0.078183 0.000000 0.000000 0.000000
7 Cl -3.815696 -4.433024 0.029706 0.000000 0.000000 0.000000
8 C 4.226605 1.140576 -0.153748 0.000000 0.000000 0.000000
9 O 5.479096 -0.591163 -0.911252 0.000000 0.000000 0.000000
10 O 5.372941 3.283679 0.670601 0.000000 0.000000 0.000000
11 H -3.864836 4.749050 0.074023 0.000000 0.000000 0.000000
12 H 0.751332 5.119130 -0.082904 0.000000 0.000000 0.000000
13 H 1.401933 -2.965118 -0.147579 0.000000 0.000000 0.000000
14 H -5.900456 0.535277 0.132487 0.000000 0.000000 0.000000
15 H 4.167235 4.413769 1.433572 0.000000 0.000000 0.000000
atom: 4 xyz: 1(-) wall time: 7490.2 date: Mon Apr 1 13:56:58 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.82976E-07
Largest S eigenvalue : 7.55138E-06
Time after variat. SCF: 7493.7
Time prior to 1st pass: 7493.8
Total DFT energy = -880.581531835412
One electron energy = -2296.785285850408
Coulomb energy = 951.746789037689
Exchange-Corr. energy = -85.327051732266
Nuclear repulsion energy = 549.784016709575
Numeric. integr. density = 80.000005784346
Total iterative time = 123.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.713574 3.062217 0.056465 0.000456 0.000291 -0.000059
2 C -0.095154 3.259389 -0.002421 -0.000594 0.000135 0.000101
3 C 1.393592 1.082325 -0.055510 0.001509 0.000405 -0.000102
4 C 0.231559 -1.290374 -0.069412 -0.007039 0.000466 0.000192
5 C -2.368129 -1.450770 0.013856 0.000000 0.000000 0.000000
6 C -3.868094 0.705393 0.078183 0.000000 0.000000 0.000000
7 Cl -3.815696 -4.433024 0.029706 0.000000 0.000000 0.000000
8 C 4.226605 1.140576 -0.153748 0.000000 0.000000 0.000000
9 O 5.479096 -0.591163 -0.911252 0.000000 0.000000 0.000000
10 O 5.372941 3.283679 0.670601 0.000000 0.000000 0.000000
11 H -3.864836 4.749050 0.074023 0.000000 0.000000 0.000000
12 H 0.751332 5.119130 -0.082904 0.000000 0.000000 0.000000
13 H 1.401933 -2.965118 -0.147579 0.000000 0.000000 0.000000
14 H -5.900456 0.535277 0.132487 0.000000 0.000000 0.000000
15 H 4.167235 4.413769 1.433572 0.000000 0.000000 0.000000
atom: 4 xyz: 2(+) wall time: 7694.1 date: Mon Apr 1 14:00:22 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.80135E-07
Largest S eigenvalue : 7.50779E-06
Time after variat. SCF: 7697.6
Time prior to 1st pass: 7697.6
Total DFT energy = -880.581531682074
One electron energy = -2296.834442718402
Coulomb energy = 951.771537763993
Exchange-Corr. energy = -85.327346906028
Nuclear repulsion energy = 549.808720178364
Numeric. integr. density = 80.000005782957
Total iterative time = 121.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.713574 3.062217 0.056465 -0.000314 -0.000190 -0.000051
2 C -0.095154 3.259389 -0.002421 0.000290 -0.000581 0.000059
3 C 1.393592 1.082325 -0.055510 -0.001014 -0.002834 -0.000073
4 C 0.241559 -1.280374 -0.069412 -0.000431 0.007115 0.000111
5 C -2.368129 -1.450770 0.013856 0.000000 0.000000 0.000000
6 C -3.868094 0.705393 0.078183 0.000000 0.000000 0.000000
7 Cl -3.815696 -4.433024 0.029706 0.000000 0.000000 0.000000
8 C 4.226605 1.140576 -0.153748 0.000000 0.000000 0.000000
9 O 5.479096 -0.591163 -0.911252 0.000000 0.000000 0.000000
10 O 5.372941 3.283679 0.670601 0.000000 0.000000 0.000000
11 H -3.864836 4.749050 0.074023 0.000000 0.000000 0.000000
12 H 0.751332 5.119130 -0.082904 0.000000 0.000000 0.000000
13 H 1.401933 -2.965118 -0.147579 0.000000 0.000000 0.000000
14 H -5.900456 0.535277 0.132487 0.000000 0.000000 0.000000
15 H 4.167235 4.413769 1.433572 0.000000 0.000000 0.000000
atom: 4 xyz: 2(-) wall time: 7885.5 date: Mon Apr 1 14:03:33 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.00290E-07
Largest S eigenvalue : 7.63767E-06
Time after variat. SCF: 7889.1
Time prior to 1st pass: 7889.1
Total DFT energy = -880.581531130776
One electron energy = -2296.578760511845
Coulomb energy = 951.643126361943
Exchange-Corr. energy = -85.325671332651
Nuclear repulsion energy = 549.679774351777
Numeric. integr. density = 80.000005573678
Total iterative time = 122.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.713574 3.062217 0.056465 0.000309 0.000205 -0.000059
2 C -0.095154 3.259389 -0.002421 -0.000274 0.000567 0.000091
3 C 1.393592 1.082325 -0.055510 0.000928 0.002780 -0.000028
4 C 0.241559 -1.300374 -0.069412 0.000550 -0.007107 -0.000136
5 C -2.368129 -1.450770 0.013856 0.000000 0.000000 0.000000
6 C -3.868094 0.705393 0.078183 0.000000 0.000000 0.000000
7 Cl -3.815696 -4.433024 0.029706 0.000000 0.000000 0.000000
8 C 4.226605 1.140576 -0.153748 0.000000 0.000000 0.000000
9 O 5.479096 -0.591163 -0.911252 0.000000 0.000000 0.000000
10 O 5.372941 3.283679 0.670601 0.000000 0.000000 0.000000
11 H -3.864836 4.749050 0.074023 0.000000 0.000000 0.000000
12 H 0.751332 5.119130 -0.082904 0.000000 0.000000 0.000000
13 H 1.401933 -2.965118 -0.147579 0.000000 0.000000 0.000000
14 H -5.900456 0.535277 0.132487 0.000000 0.000000 0.000000
15 H 4.167235 4.413769 1.433572 0.000000 0.000000 0.000000
atom: 4 xyz: 3(+) wall time: 8084.1 date: Mon Apr 1 14:06:52 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.89502E-07
Largest S eigenvalue : 7.57155E-06
Time after variat. SCF: 8087.6
Time prior to 1st pass: 8087.7
Total DFT energy = -880.581560082152
One electron energy = -2296.708349177418
Coulomb energy = 951.707839439096
Exchange-Corr. energy = -85.326542033850
Nuclear repulsion energy = 549.745491690020
Numeric. integr. density = 80.000005537651
Total iterative time = 72.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.713574 3.062217 0.056465 -0.000000 0.000016 -0.000092
2 C -0.095154 3.259389 -0.002421 -0.000002 -0.000013 0.000156
3 C 1.393592 1.082325 -0.055510 0.000009 -0.000019 -0.000698
4 C 0.241559 -1.290374 -0.059412 -0.000200 0.000113 0.001368
5 C -2.368129 -1.450770 0.013856 0.000000 0.000000 0.000000
6 C -3.868094 0.705393 0.078183 0.000000 0.000000 0.000000
7 Cl -3.815696 -4.433024 0.029706 0.000000 0.000000 0.000000
8 C 4.226605 1.140576 -0.153748 0.000000 0.000000 0.000000
9 O 5.479096 -0.591163 -0.911252 0.000000 0.000000 0.000000
10 O 5.372941 3.283679 0.670601 0.000000 0.000000 0.000000
11 H -3.864836 4.749050 0.074023 0.000000 0.000000 0.000000
12 H 0.751332 5.119130 -0.082904 0.000000 0.000000 0.000000
13 H 1.401933 -2.965118 -0.147579 0.000000 0.000000 0.000000
14 H -5.900456 0.535277 0.132487 0.000000 0.000000 0.000000
15 H 4.167235 4.413769 1.433572 0.000000 0.000000 0.000000
atom: 4 xyz: 3(-) wall time: 8229.8 date: Mon Apr 1 14:09:18 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.92772E-07
Largest S eigenvalue : 7.58489E-06
Time after variat. SCF: 8233.3
Time prior to 1st pass: 8233.4
Total DFT energy = -880.581559976059
One electron energy = -2296.703184186088
Coulomb energy = 951.705991460325
Exchange-Corr. energy = -85.326419322301
Nuclear repulsion energy = 549.742052072006
Numeric. integr. density = 80.000005796317
Total iterative time = 71.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.713574 3.062217 0.056465 -0.000005 0.000001 -0.000017
2 C -0.095154 3.259389 -0.002421 0.000016 0.000008 -0.000006
3 C 1.393592 1.082325 -0.055510 -0.000042 0.000053 0.000598
4 C 0.241559 -1.290374 -0.079412 0.000209 -0.000132 -0.001390
5 C -2.368129 -1.450770 0.013856 0.000000 0.000000 0.000000
6 C -3.868094 0.705393 0.078183 0.000000 0.000000 0.000000
7 Cl -3.815696 -4.433024 0.029706 0.000000 0.000000 0.000000
8 C 4.226605 1.140576 -0.153748 0.000000 0.000000 0.000000
9 O 5.479096 -0.591163 -0.911252 0.000000 0.000000 0.000000
10 O 5.372941 3.283679 0.670601 0.000000 0.000000 0.000000
11 H -3.864836 4.749050 0.074023 0.000000 0.000000 0.000000
12 H 0.751332 5.119130 -0.082904 0.000000 0.000000 0.000000
13 H 1.401933 -2.965118 -0.147579 0.000000 0.000000 0.000000
14 H -5.900456 0.535277 0.132487 0.000000 0.000000 0.000000
15 H 4.167235 4.413769 1.433572 0.000000 0.000000 0.000000
atom: 5 xyz: 1(+) wall time: 8384.6 date: Mon Apr 1 14:11:53 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.87717E-07
Largest S eigenvalue : 7.54737E-06
Time after variat. SCF: 8388.1
Time prior to 1st pass: 8388.2
Total DFT energy = -880.581535716018
One electron energy = -2296.748801108715
Coulomb energy = 951.728948096561
Exchange-Corr. energy = -85.327044888053
Nuclear repulsion energy = 549.765362184189
Numeric. integr. density = 80.000006062367
Total iterative time = 121.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.713574 3.062217 0.056465 0.000658 0.000361 -0.000062
2 C -0.095154 3.259389 -0.002421 -0.000569 0.000277 0.000097
3 C 1.393592 1.082325 -0.055510 -0.000245 -0.000814 -0.000070
4 C 0.241559 -1.290374 -0.069412 -0.003341 0.000312 0.000094
5 C -2.358129 -1.450770 0.013856 0.006264 -0.000522 -0.000136
6 C -3.868094 0.705393 0.078183 0.000000 0.000000 0.000000
7 Cl -3.815696 -4.433024 0.029706 0.000000 0.000000 0.000000
8 C 4.226605 1.140576 -0.153748 0.000000 0.000000 0.000000
9 O 5.479096 -0.591163 -0.911252 0.000000 0.000000 0.000000
10 O 5.372941 3.283679 0.670601 0.000000 0.000000 0.000000
11 H -3.864836 4.749050 0.074023 0.000000 0.000000 0.000000
12 H 0.751332 5.119130 -0.082904 0.000000 0.000000 0.000000
13 H 1.401933 -2.965118 -0.147579 0.000000 0.000000 0.000000
14 H -5.900456 0.535277 0.132487 0.000000 0.000000 0.000000
15 H 4.167235 4.413769 1.433572 0.000000 0.000000 0.000000
atom: 5 xyz: 1(-) wall time: 8587.8 date: Mon Apr 1 14:15:16 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.92463E-07
Largest S eigenvalue : 7.59902E-06
Time after variat. SCF: 8591.3
Time prior to 1st pass: 8591.4
Total DFT energy = -880.581536007978
One electron energy = -2296.664682010390
Coulomb energy = 951.685892188847
Exchange-Corr. energy = -85.325988831300
Nuclear repulsion energy = 549.723242644865
Numeric. integr. density = 80.000005193674
Total iterative time = 121.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.713574 3.062217 0.056465 -0.000662 -0.000345 -0.000047
2 C -0.095154 3.259389 -0.002421 0.000582 -0.000281 0.000053
3 C 1.393592 1.082325 -0.055510 0.000203 0.000834 -0.000030
4 C 0.241559 -1.290374 -0.069412 0.003229 -0.000339 -0.000111
5 C -2.378129 -1.450770 0.013856 -0.006180 0.000535 0.000188
6 C -3.868094 0.705393 0.078183 0.000000 0.000000 0.000000
7 Cl -3.815696 -4.433024 0.029706 0.000000 0.000000 0.000000
8 C 4.226605 1.140576 -0.153748 0.000000 0.000000 0.000000
9 O 5.479096 -0.591163 -0.911252 0.000000 0.000000 0.000000
10 O 5.372941 3.283679 0.670601 0.000000 0.000000 0.000000
11 H -3.864836 4.749050 0.074023 0.000000 0.000000 0.000000
12 H 0.751332 5.119130 -0.082904 0.000000 0.000000 0.000000
13 H 1.401933 -2.965118 -0.147579 0.000000 0.000000 0.000000
14 H -5.900456 0.535277 0.132487 0.000000 0.000000 0.000000
15 H 4.167235 4.413769 1.433572 0.000000 0.000000 0.000000
atom: 5 xyz: 2(+) wall time: 8788.7 date: Mon Apr 1 14:18:37 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.90483E-07
Largest S eigenvalue : 7.57322E-06
Time after variat. SCF: 8792.2
Time prior to 1st pass: 8792.3
Total DFT energy = -880.581538658864
One electron energy = -2296.730208784785
Coulomb energy = 951.720140449245
Exchange-Corr. energy = -85.327380343355
Nuclear repulsion energy = 549.755910020031
Numeric. integr. density = 80.000004861912
Total iterative time = 72.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.713574 3.062217 0.056465 -0.000248 -0.000650 -0.000052
2 C -0.095154 3.259389 -0.002421 0.000237 -0.000077 0.000075
3 C 1.393592 1.082325 -0.055510 -0.000272 0.000251 -0.000029
4 C 0.241559 -1.290374 -0.069412 -0.000320 -0.001210 -0.000017
5 C -2.368129 -1.440770 0.013856 -0.000662 0.005327 0.000085
6 C -3.868094 0.705393 0.078183 0.000000 0.000000 0.000000
7 Cl -3.815696 -4.433024 0.029706 0.000000 0.000000 0.000000
8 C 4.226605 1.140576 -0.153748 0.000000 0.000000 0.000000
9 O 5.479096 -0.591163 -0.911252 0.000000 0.000000 0.000000
10 O 5.372941 3.283679 0.670601 0.000000 0.000000 0.000000
11 H -3.864836 4.749050 0.074023 0.000000 0.000000 0.000000
12 H 0.751332 5.119130 -0.082904 0.000000 0.000000 0.000000
13 H 1.401933 -2.965118 -0.147579 0.000000 0.000000 0.000000
14 H -5.900456 0.535277 0.132487 0.000000 0.000000 0.000000
15 H 4.167235 4.413769 1.433572 0.000000 0.000000 0.000000
atom: 5 xyz: 2(-) wall time: 8940.1 date: Mon Apr 1 14:21:08 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.89936E-07
Largest S eigenvalue : 7.57503E-06
Time after variat. SCF: 8943.6
Time prior to 1st pass: 8943.6
Total DFT energy = -880.581538965674
One electron energy = -2296.683291724333
Coulomb energy = 951.694515640776
Exchange-Corr. energy = -85.325621680780
Nuclear repulsion energy = 549.732858798663
Numeric. integr. density = 80.000006463434
Total iterative time = 72.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.713574 3.062217 0.056465 0.000238 0.000660 -0.000057
2 C -0.095154 3.259389 -0.002421 -0.000222 0.000069 0.000076
3 C 1.393592 1.082325 -0.055510 0.000235 -0.000225 -0.000071
4 C 0.241559 -1.290374 -0.069412 0.000336 0.001189 -0.000005
5 C -2.368129 -1.460770 0.013856 0.000561 -0.005323 -0.000028
6 C -3.868094 0.705393 0.078183 0.000000 0.000000 0.000000
7 Cl -3.815696 -4.433024 0.029706 0.000000 0.000000 0.000000
8 C 4.226605 1.140576 -0.153748 0.000000 0.000000 0.000000
9 O 5.479096 -0.591163 -0.911252 0.000000 0.000000 0.000000
10 O 5.372941 3.283679 0.670601 0.000000 0.000000 0.000000
11 H -3.864836 4.749050 0.074023 0.000000 0.000000 0.000000
12 H 0.751332 5.119130 -0.082904 0.000000 0.000000 0.000000
13 H 1.401933 -2.965118 -0.147579 0.000000 0.000000 0.000000
14 H -5.900456 0.535277 0.132487 0.000000 0.000000 0.000000
15 H 4.167235 4.413769 1.433572 0.000000 0.000000 0.000000
atom: 5 xyz: 3(+) wall time: 9099.2 date: Mon Apr 1 14:23:47 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.90658E-07
Largest S eigenvalue : 7.56251E-06
Time after variat. SCF: 9102.7
Time prior to 1st pass: 9102.8
Total DFT energy = -880.581560408552
One electron energy = -2296.704524189485
Coulomb energy = 951.706351222647
Exchange-Corr. energy = -85.326459246121
Nuclear repulsion energy = 549.743071804407
Numeric. integr. density = 80.000005827640
Total iterative time = 72.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.713574 3.062217 0.056465 -0.000022 -0.000015 0.000013
2 C -0.095154 3.259389 -0.002421 0.000018 -0.000008 0.000023
3 C 1.393592 1.082325 -0.055510 -0.000012 0.000036 0.000013
4 C 0.241559 -1.290374 -0.069412 0.000100 -0.000021 -0.000668
5 C -2.368129 -1.450770 0.023856 -0.000197 0.000041 0.001293
6 C -3.868094 0.705393 0.078183 0.000000 0.000000 0.000000
7 Cl -3.815696 -4.433024 0.029706 0.000000 0.000000 0.000000
8 C 4.226605 1.140576 -0.153748 0.000000 0.000000 0.000000
9 O 5.479096 -0.591163 -0.911252 0.000000 0.000000 0.000000
10 O 5.372941 3.283679 0.670601 0.000000 0.000000 0.000000
11 H -3.864836 4.749050 0.074023 0.000000 0.000000 0.000000
12 H 0.751332 5.119130 -0.082904 0.000000 0.000000 0.000000
13 H 1.401933 -2.965118 -0.147579 0.000000 0.000000 0.000000
14 H -5.900456 0.535277 0.132487 0.000000 0.000000 0.000000
15 H 4.167235 4.413769 1.433572 0.000000 0.000000 0.000000
atom: 5 xyz: 3(-) wall time: 9244.4 date: Mon Apr 1 14:26:12 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.90692E-07
Largest S eigenvalue : 7.60182E-06
Time after variat. SCF: 9247.9
Time prior to 1st pass: 9248.0
Total DFT energy = -880.581560800441
One electron energy = -2296.706763234019
Coulomb energy = 951.707335511989
Exchange-Corr. energy = -85.326504330614
Nuclear repulsion energy = 549.744371252204
Numeric. integr. density = 80.000005525697
Total iterative time = 72.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.713574 3.062217 0.056465 0.000018 0.000032 -0.000122
2 C -0.095154 3.259389 -0.002421 -0.000004 0.000003 0.000127
3 C 1.393592 1.082325 -0.055510 -0.000025 -0.000010 -0.000113
4 C 0.241559 -1.290374 -0.069412 -0.000080 -0.000002 0.000645
5 C -2.368129 -1.450770 0.003856 0.000170 -0.000067 -0.001238
6 C -3.868094 0.705393 0.078183 0.000000 0.000000 0.000000
7 Cl -3.815696 -4.433024 0.029706 0.000000 0.000000 0.000000
8 C 4.226605 1.140576 -0.153748 0.000000 0.000000 0.000000
9 O 5.479096 -0.591163 -0.911252 0.000000 0.000000 0.000000
10 O 5.372941 3.283679 0.670601 0.000000 0.000000 0.000000
11 H -3.864836 4.749050 0.074023 0.000000 0.000000 0.000000
12 H 0.751332 5.119130 -0.082904 0.000000 0.000000 0.000000
13 H 1.401933 -2.965118 -0.147579 0.000000 0.000000 0.000000
14 H -5.900456 0.535277 0.132487 0.000000 0.000000 0.000000
15 H 4.167235 4.413769 1.433572 0.000000 0.000000 0.000000
atom: 6 xyz: 1(+) wall time: 9392.4 date: Mon Apr 1 14:28:40 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.82407E-07
Largest S eigenvalue : 7.56789E-06
Time after variat. SCF: 9395.9
Time prior to 1st pass: 9396.0
Total DFT energy = -880.581528171984
One electron energy = -2296.903092334526
Coulomb energy = 951.804551927186
Exchange-Corr. energy = -85.327371159741
Nuclear repulsion energy = 549.844383395097
Numeric. integr. density = 80.000005374859
Total iterative time = 73.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.713574 3.062217 0.056465 -0.001747 -0.001170 -0.000028
2 C -0.095154 3.259389 -0.002421 -0.000235 -0.000310 0.000089
3 C 1.393592 1.082325 -0.055510 -0.000013 0.000070 -0.000053
4 C 0.241559 -1.290374 -0.069412 -0.000382 0.000197 0.000002
5 C -2.368129 -1.450770 0.013856 -0.002002 0.001352 0.000077
6 C -3.858094 0.705393 0.078183 0.007483 0.000129 -0.000164
7 Cl -3.815696 -4.433024 0.029706 0.000000 0.000000 0.000000
8 C 4.226605 1.140576 -0.153748 0.000000 0.000000 0.000000
9 O 5.479096 -0.591163 -0.911252 0.000000 0.000000 0.000000
10 O 5.372941 3.283679 0.670601 0.000000 0.000000 0.000000
11 H -3.864836 4.749050 0.074023 0.000000 0.000000 0.000000
12 H 0.751332 5.119130 -0.082904 0.000000 0.000000 0.000000
13 H 1.401933 -2.965118 -0.147579 0.000000 0.000000 0.000000
14 H -5.900456 0.535277 0.132487 0.000000 0.000000 0.000000
15 H 4.167235 4.413769 1.433572 0.000000 0.000000 0.000000
atom: 6 xyz: 1(-) wall time: 9550.0 date: Mon Apr 1 14:31:18 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.98148E-07
Largest S eigenvalue : 7.57958E-06
Time after variat. SCF: 9553.5
Time prior to 1st pass: 9553.6
Total DFT energy = -880.581527941527
One electron energy = -2296.509866293457
Coulomb energy = 951.609930688684
Exchange-Corr. energy = -85.325629731616
Nuclear repulsion energy = 549.644037394863
Numeric. integr. density = 80.000005951622
Total iterative time = 75.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.713574 3.062217 0.056465 0.001746 0.001166 -0.000081
2 C -0.095154 3.259389 -0.002421 0.000247 0.000302 0.000061
3 C 1.393592 1.082325 -0.055510 -0.000027 -0.000043 -0.000047
4 C 0.241559 -1.290374 -0.069412 0.000391 -0.000217 -0.000024
5 C -2.368129 -1.450770 0.013856 0.001969 -0.001339 -0.000022
6 C -3.878094 0.705393 0.078183 -0.007570 -0.000170 0.000188
7 Cl -3.815696 -4.433024 0.029706 0.000000 0.000000 0.000000
8 C 4.226605 1.140576 -0.153748 0.000000 0.000000 0.000000
9 O 5.479096 -0.591163 -0.911252 0.000000 0.000000 0.000000
10 O 5.372941 3.283679 0.670601 0.000000 0.000000 0.000000
11 H -3.864836 4.749050 0.074023 0.000000 0.000000 0.000000
12 H 0.751332 5.119130 -0.082904 0.000000 0.000000 0.000000
13 H 1.401933 -2.965118 -0.147579 0.000000 0.000000 0.000000
14 H -5.900456 0.535277 0.132487 0.000000 0.000000 0.000000
15 H 4.167235 4.413769 1.433572 0.000000 0.000000 0.000000
atom: 6 xyz: 2(+) wall time: 9711.9 date: Mon Apr 1 14:34:00 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.89174E-07
Largest S eigenvalue : 7.52598E-06
Time after variat. SCF: 9715.4
Time prior to 1st pass: 9715.5
Total DFT energy = -880.581534459997
One electron energy = -2296.651865152746
Coulomb energy = 951.679923686737
Exchange-Corr. energy = -85.326547369014
Nuclear repulsion energy = 549.716954375026
Numeric. integr. density = 80.000005499900
Total iterative time = 126.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.713574 3.062217 0.056465 -0.000486 -0.002972 -0.000041
2 C -0.095154 3.259389 -0.002421 -0.000798 0.000219 0.000098
3 C 1.393592 1.082325 -0.055510 0.000041 -0.000613 -0.000072
4 C 0.241559 -1.290374 -0.069412 0.000678 0.000391 -0.000020
5 C -2.368129 -1.450770 0.013856 0.000629 -0.002355 -0.000009
6 C -3.868094 0.715393 0.078183 0.000230 0.006537 0.000039
7 Cl -3.815696 -4.433024 0.029706 0.000000 0.000000 0.000000
8 C 4.226605 1.140576 -0.153748 0.000000 0.000000 0.000000
9 O 5.479096 -0.591163 -0.911252 0.000000 0.000000 0.000000
10 O 5.372941 3.283679 0.670601 0.000000 0.000000 0.000000
11 H -3.864836 4.749050 0.074023 0.000000 0.000000 0.000000
12 H 0.751332 5.119130 -0.082904 0.000000 0.000000 0.000000
13 H 1.401933 -2.965118 -0.147579 0.000000 0.000000 0.000000
14 H -5.900456 0.535277 0.132487 0.000000 0.000000 0.000000
15 H 4.167235 4.413769 1.433572 0.000000 0.000000 0.000000
atom: 6 xyz: 2(-) wall time: 9911.9 date: Mon Apr 1 14:37:20 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.91170E-07
Largest S eigenvalue : 7.62078E-06
Time after variat. SCF: 9915.4
Time prior to 1st pass: 9915.5
Total DFT energy = -880.581534198598
One electron energy = -2296.762048013047
Coulomb energy = 951.735156776676
Exchange-Corr. energy = -85.326487091111
Nuclear repulsion energy = 549.771844128884
Numeric. integr. density = 80.000005713527
Total iterative time = 121.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.713574 3.062217 0.056465 0.000432 0.002901 -0.000068
2 C -0.095154 3.259389 -0.002421 0.000810 -0.000224 0.000052
3 C 1.393592 1.082325 -0.055510 -0.000077 0.000638 -0.000028
4 C 0.241559 -1.290374 -0.069412 -0.000667 -0.000413 -0.000002
5 C -2.368129 -1.450770 0.013856 -0.000706 0.002395 0.000066
6 C -3.868094 0.695393 0.078183 -0.000100 -0.006522 -0.000021
7 Cl -3.815696 -4.433024 0.029706 0.000000 0.000000 0.000000
8 C 4.226605 1.140576 -0.153748 0.000000 0.000000 0.000000
9 O 5.479096 -0.591163 -0.911252 0.000000 0.000000 0.000000
10 O 5.372941 3.283679 0.670601 0.000000 0.000000 0.000000
11 H -3.864836 4.749050 0.074023 0.000000 0.000000 0.000000
12 H 0.751332 5.119130 -0.082904 0.000000 0.000000 0.000000
13 H 1.401933 -2.965118 -0.147579 0.000000 0.000000 0.000000
14 H -5.900456 0.535277 0.132487 0.000000 0.000000 0.000000
15 H 4.167235 4.413769 1.433572 0.000000 0.000000 0.000000
atom: 6 xyz: 3(+) wall time: 10121.3 date: Mon Apr 1 14:40:49 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.94142E-07
Largest S eigenvalue : 7.58621E-06
Time after variat. SCF: 10124.8
Time prior to 1st pass: 10124.9
Total DFT energy = -880.581559988650
One electron energy = -2296.699256535549
Coulomb energy = 951.703579690691
Exchange-Corr. energy = -85.326430444049
Nuclear repulsion energy = 549.740547300257
Numeric. integr. density = 80.000005667420
Total iterative time = 72.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.713574 3.062217 0.056465 0.000015 0.000037 -0.000678
2 C -0.095154 3.259389 -0.002421 0.000021 -0.000000 0.000150
3 C 1.393592 1.082325 -0.055510 -0.000019 0.000002 -0.000098
4 C 0.241559 -1.290374 -0.069412 0.000019 -0.000022 0.000067
5 C -2.368129 -1.450770 0.013856 0.000045 -0.000066 -0.000623
6 C -3.868094 0.705393 0.088183 -0.000167 0.000006 0.001358
7 Cl -3.815696 -4.433024 0.029706 0.000000 0.000000 0.000000
8 C 4.226605 1.140576 -0.153748 0.000000 0.000000 0.000000
9 O 5.479096 -0.591163 -0.911252 0.000000 0.000000 0.000000
10 O 5.372941 3.283679 0.670601 0.000000 0.000000 0.000000
11 H -3.864836 4.749050 0.074023 0.000000 0.000000 0.000000
12 H 0.751332 5.119130 -0.082904 0.000000 0.000000 0.000000
13 H 1.401933 -2.965118 -0.147579 0.000000 0.000000 0.000000
14 H -5.900456 0.535277 0.132487 0.000000 0.000000 0.000000
15 H 4.167235 4.413769 1.433572 0.000000 0.000000 0.000000
atom: 6 xyz: 3(-) wall time: 10270.8 date: Mon Apr 1 14:43:19 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.90356E-07
Largest S eigenvalue : 7.57344E-06
Time after variat. SCF: 10274.3
Time prior to 1st pass: 10274.4
Total DFT energy = -880.581560427899
One electron energy = -2296.712379276200
Coulomb energy = 951.710301070265
Exchange-Corr. energy = -85.326532328840
Nuclear repulsion energy = 549.747050106877
Numeric. integr. density = 80.000005685784
Total iterative time = 72.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.713574 3.062217 0.056465 -0.000015 -0.000011 0.000568
2 C -0.095154 3.259389 -0.002421 -0.000008 -0.000006 0.000000
3 C 1.393592 1.082325 -0.055510 -0.000017 0.000026 -0.000001
4 C 0.241559 -1.290374 -0.069412 -0.000006 -0.000000 -0.000089
5 C -2.368129 -1.450770 0.013856 -0.000066 0.000038 0.000677
6 C -3.868094 0.705393 0.068183 0.000185 -0.000021 -0.001336
7 Cl -3.815696 -4.433024 0.029706 0.000000 0.000000 0.000000
8 C 4.226605 1.140576 -0.153748 0.000000 0.000000 0.000000
9 O 5.479096 -0.591163 -0.911252 0.000000 0.000000 0.000000
10 O 5.372941 3.283679 0.670601 0.000000 0.000000 0.000000
11 H -3.864836 4.749050 0.074023 0.000000 0.000000 0.000000
12 H 0.751332 5.119130 -0.082904 0.000000 0.000000 0.000000
13 H 1.401933 -2.965118 -0.147579 0.000000 0.000000 0.000000
14 H -5.900456 0.535277 0.132487 0.000000 0.000000 0.000000
15 H 4.167235 4.413769 1.433572 0.000000 0.000000 0.000000
atom: 7 xyz: 1(+) wall time: 10424.8 date: Mon Apr 1 14:45:53 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.89316E-07
Largest S eigenvalue : 7.57143E-06
Time after variat. SCF: 10428.4
Time prior to 1st pass: 10428.4
Total DFT energy = -880.581562599744
One electron energy = -2296.952528415221
Coulomb energy = 951.829780419185
Exchange-Corr. energy = -85.327414037221
Nuclear repulsion energy = 549.868599433513
Numeric. integr. density = 80.000005645359
Total iterative time = 75.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.713574 3.062217 0.056465 -0.000038 -0.000000 -0.000051
2 C -0.095154 3.259389 -0.002421 0.000016 -0.000016 0.000075
3 C 1.393592 1.082325 -0.055510 -0.000057 0.000038 -0.000047
4 C 0.241559 -1.290374 -0.069412 -0.000207 -0.000408 -0.000007
5 C -2.368129 -1.450770 0.013856 -0.000616 -0.000412 0.000034
6 C -3.868094 0.705393 0.078183 0.000088 -0.000002 0.000011
7 Cl -3.805696 -4.433024 0.029706 0.000739 0.000770 -0.000029
8 C 4.226605 1.140576 -0.153748 0.000000 0.000000 0.000000
9 O 5.479096 -0.591163 -0.911252 0.000000 0.000000 0.000000
10 O 5.372941 3.283679 0.670601 0.000000 0.000000 0.000000
11 H -3.864836 4.749050 0.074023 0.000000 0.000000 0.000000
12 H 0.751332 5.119130 -0.082904 0.000000 0.000000 0.000000
13 H 1.401933 -2.965118 -0.147579 0.000000 0.000000 0.000000
14 H -5.900456 0.535277 0.132487 0.000000 0.000000 0.000000
15 H 4.167235 4.413769 1.433572 0.000000 0.000000 0.000000
atom: 7 xyz: 1(-) wall time: 10580.7 date: Mon Apr 1 14:48:29 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.91107E-07
Largest S eigenvalue : 7.57657E-06
Time after variat. SCF: 10584.2
Time prior to 1st pass: 10584.3
Total DFT energy = -880.581562868122
One electron energy = -2296.460154883968
Coulomb energy = 951.584596990972
Exchange-Corr. energy = -85.325577256449
Nuclear repulsion energy = 549.619572281323
Numeric. integr. density = 80.000005705440
Total iterative time = 73.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.713574 3.062217 0.056465 0.000033 0.000015 -0.000059
2 C -0.095154 3.259389 -0.002421 -0.000003 0.000010 0.000075
3 C 1.393592 1.082325 -0.055510 0.000020 -0.000013 -0.000053
4 C 0.241559 -1.290374 -0.069412 0.000217 0.000383 -0.000015
5 C -2.368129 -1.450770 0.013856 0.000591 0.000387 0.000021
6 C -3.868094 0.705393 0.078183 -0.000072 -0.000012 0.000011
7 Cl -3.825696 -4.433024 0.029706 -0.000730 -0.000730 -0.000007
8 C 4.226605 1.140576 -0.153748 0.000000 0.000000 0.000000
9 O 5.479096 -0.591163 -0.911252 0.000000 0.000000 0.000000
10 O 5.372941 3.283679 0.670601 0.000000 0.000000 0.000000
11 H -3.864836 4.749050 0.074023 0.000000 0.000000 0.000000
12 H 0.751332 5.119130 -0.082904 0.000000 0.000000 0.000000
13 H 1.401933 -2.965118 -0.147579 0.000000 0.000000 0.000000
14 H -5.900456 0.535277 0.132487 0.000000 0.000000 0.000000
15 H 4.167235 4.413769 1.433572 0.000000 0.000000 0.000000
atom: 7 xyz: 2(+) wall time: 10737.2 date: Mon Apr 1 14:51:05 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.88331E-07
Largest S eigenvalue : 7.58674E-06
Time after variat. SCF: 10740.7
Time prior to 1st pass: 10740.8
Total DFT energy = -880.581555507635
One electron energy = -2297.135959489455
Coulomb energy = 951.921081872042
Exchange-Corr. energy = -85.328399773805
Nuclear repulsion energy = 549.961721883584
Numeric. integr. density = 80.000005684561
Total iterative time = 73.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.713574 3.062217 0.056465 0.000031 -0.000016 -0.000053
2 C -0.095154 3.259389 -0.002421 -0.000018 -0.000011 0.000076
3 C 1.393592 1.082325 -0.055510 -0.000031 0.000010 -0.000053
4 C 0.241559 -1.290374 -0.069412 -0.000178 -0.000227 -0.000009
5 C -2.368129 -1.450770 0.013856 -0.000432 -0.001301 0.000030
6 C -3.868094 0.705393 0.078183 -0.000179 -0.000481 0.000013
7 Cl -3.815696 -4.423024 0.029706 0.000756 0.001944 -0.000023
8 C 4.226605 1.140576 -0.153748 0.000000 0.000000 0.000000
9 O 5.479096 -0.591163 -0.911252 0.000000 0.000000 0.000000
10 O 5.372941 3.283679 0.670601 0.000000 0.000000 0.000000
11 H -3.864836 4.749050 0.074023 0.000000 0.000000 0.000000
12 H 0.751332 5.119130 -0.082904 0.000000 0.000000 0.000000
13 H 1.401933 -2.965118 -0.147579 0.000000 0.000000 0.000000
14 H -5.900456 0.535277 0.132487 0.000000 0.000000 0.000000
15 H 4.167235 4.413769 1.433572 0.000000 0.000000 0.000000
atom: 7 xyz: 2(-) wall time: 10891.9 date: Mon Apr 1 14:53:40 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.92090E-07
Largest S eigenvalue : 7.56113E-06
Time after variat. SCF: 10895.4
Time prior to 1st pass: 10895.5
Total DFT energy = -880.581556278452
One electron energy = -2296.278105379725
Coulomb energy = 951.493952229547
Exchange-Corr. energy = -85.324605123192
Nuclear repulsion energy = 549.527201994917
Numeric. integr. density = 80.000005651602
Total iterative time = 71.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.713574 3.062217 0.056465 -0.000036 0.000033 -0.000057
2 C -0.095154 3.259389 -0.002421 0.000032 0.000007 0.000074
3 C 1.393592 1.082325 -0.055510 -0.000006 0.000015 -0.000046
4 C 0.241559 -1.290374 -0.069412 0.000189 0.000205 -0.000013
5 C -2.368129 -1.450770 0.013856 0.000387 0.001245 0.000025
6 C -3.868094 0.705393 0.078183 0.000192 0.000460 0.000009
7 Cl -3.815696 -4.443024 0.029706 -0.000729 -0.001877 -0.000012
8 C 4.226605 1.140576 -0.153748 0.000000 0.000000 0.000000
9 O 5.479096 -0.591163 -0.911252 0.000000 0.000000 0.000000
10 O 5.372941 3.283679 0.670601 0.000000 0.000000 0.000000
11 H -3.864836 4.749050 0.074023 0.000000 0.000000 0.000000
12 H 0.751332 5.119130 -0.082904 0.000000 0.000000 0.000000
13 H 1.401933 -2.965118 -0.147579 0.000000 0.000000 0.000000
14 H -5.900456 0.535277 0.132487 0.000000 0.000000 0.000000
15 H 4.167235 4.413769 1.433572 0.000000 0.000000 0.000000
atom: 7 xyz: 3(+) wall time: 11056.4 date: Mon Apr 1 14:56:24 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.90587E-07
Largest S eigenvalue : 7.57818E-06
Time after variat. SCF: 11059.9
Time prior to 1st pass: 11060.0
Total DFT energy = -880.581566478765
One electron energy = -2296.702080407731
Coulomb energy = 951.705034927991
Exchange-Corr. energy = -85.326481447556
Nuclear repulsion energy = 549.741960448531
Numeric. integr. density = 80.000005847460
Total iterative time = 71.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.713574 3.062217 0.056465 -0.000000 0.000006 -0.000008
2 C -0.095154 3.259389 -0.002421 0.000006 -0.000003 0.000066
3 C 1.393592 1.082325 -0.055510 -0.000015 0.000015 -0.000000
4 C 0.241559 -1.290374 -0.069412 0.000010 -0.000003 0.000036
5 C -2.368129 -1.450770 0.013856 -0.000004 -0.000005 -0.000215
6 C -3.868094 0.705393 0.078183 0.000003 -0.000014 0.000057
7 Cl -3.815696 -4.433024 0.039706 -0.000009 0.000008 0.000102
8 C 4.226605 1.140576 -0.153748 0.000000 0.000000 0.000000
9 O 5.479096 -0.591163 -0.911252 0.000000 0.000000 0.000000
10 O 5.372941 3.283679 0.670601 0.000000 0.000000 0.000000
11 H -3.864836 4.749050 0.074023 0.000000 0.000000 0.000000
12 H 0.751332 5.119130 -0.082904 0.000000 0.000000 0.000000
13 H 1.401933 -2.965118 -0.147579 0.000000 0.000000 0.000000
14 H -5.900456 0.535277 0.132487 0.000000 0.000000 0.000000
15 H 4.167235 4.413769 1.433572 0.000000 0.000000 0.000000
atom: 7 xyz: 3(-) wall time: 11214.7 date: Mon Apr 1 14:59:03 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.89906E-07
Largest S eigenvalue : 7.57016E-06
Time after variat. SCF: 11218.2
Time prior to 1st pass: 11218.2
Total DFT energy = -880.581566121500
One electron energy = -2296.709747687109
Coulomb energy = 951.708924169005
Exchange-Corr. energy = -85.326503257084
Nuclear repulsion energy = 549.745760653688
Numeric. integr. density = 80.000005506678
Total iterative time = 71.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.713574 3.062217 0.056465 -0.000004 0.000009 -0.000101
2 C -0.095154 3.259389 -0.002421 0.000007 -0.000003 0.000084
3 C 1.393592 1.082325 -0.055510 -0.000022 0.000013 -0.000100
4 C 0.241559 -1.290374 -0.069412 0.000004 -0.000020 -0.000058
5 C -2.368129 -1.450770 0.013856 -0.000018 -0.000010 0.000270
6 C -3.868094 0.705393 0.078183 0.000010 -0.000001 -0.000035
7 Cl -3.815696 -4.433024 0.019706 0.000013 0.000019 -0.000137
8 C 4.226605 1.140576 -0.153748 0.000000 0.000000 0.000000
9 O 5.479096 -0.591163 -0.911252 0.000000 0.000000 0.000000
10 O 5.372941 3.283679 0.670601 0.000000 0.000000 0.000000
11 H -3.864836 4.749050 0.074023 0.000000 0.000000 0.000000
12 H 0.751332 5.119130 -0.082904 0.000000 0.000000 0.000000
13 H 1.401933 -2.965118 -0.147579 0.000000 0.000000 0.000000
14 H -5.900456 0.535277 0.132487 0.000000 0.000000 0.000000
15 H 4.167235 4.413769 1.433572 0.000000 0.000000 0.000000
atom: 8 xyz: 1(+) wall time: 11364.7 date: Mon Apr 1 15:01:33 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.90455E-07
Largest S eigenvalue : 7.61744E-06
Time after variat. SCF: 11368.2
Time prior to 1st pass: 11368.3
Total DFT energy = -880.581533626240
One electron energy = -2296.668735777978
Coulomb energy = 951.691439592103
Exchange-Corr. energy = -85.328167271901
Nuclear repulsion energy = 549.723929831537
Numeric. integr. density = 80.000005677431
Total iterative time = 119.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.713574 3.062217 0.056465 0.000050 0.000031 -0.000057
2 C -0.095154 3.259389 -0.002421 -0.000185 0.000132 0.000094
3 C 1.393592 1.082325 -0.055510 -0.001666 -0.000060 -0.000052
4 C 0.241559 -1.290374 -0.069412 -0.000231 -0.000193 -0.000018
5 C -2.368129 -1.450770 0.013856 0.000019 -0.000064 0.000031
6 C -3.868094 0.705393 0.078183 0.000018 -0.000006 0.000010
7 Cl -3.815696 -4.433024 0.029706 0.000019 0.000045 -0.000019
8 C 4.236605 1.140576 -0.153748 0.006709 -0.002012 -0.001052
9 O 5.479096 -0.591163 -0.911252 0.000000 0.000000 0.000000
10 O 5.372941 3.283679 0.670601 0.000000 0.000000 0.000000
11 H -3.864836 4.749050 0.074023 0.000000 0.000000 0.000000
12 H 0.751332 5.119130 -0.082904 0.000000 0.000000 0.000000
13 H 1.401933 -2.965118 -0.147579 0.000000 0.000000 0.000000
14 H -5.900456 0.535277 0.132487 0.000000 0.000000 0.000000
15 H 4.167235 4.413769 1.433572 0.000000 0.000000 0.000000
atom: 8 xyz: 1(-) wall time: 11568.2 date: Mon Apr 1 15:04:56 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.89960E-07
Largest S eigenvalue : 7.52923E-06
Time after variat. SCF: 11571.7
Time prior to 1st pass: 11571.8
Total DFT energy = -880.581533129853
One electron energy = -2296.744737965204
Coulomb energy = 951.723414853061
Exchange-Corr. energy = -85.324855211043
Nuclear repulsion energy = 549.764645193332
Numeric. integr. density = 80.000005748949
Total iterative time = 118.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.713574 3.062217 0.056465 -0.000055 -0.000016 -0.000053
2 C -0.095154 3.259389 -0.002421 0.000203 -0.000138 0.000056
3 C 1.393592 1.082325 -0.055510 0.001698 0.000085 -0.000051
4 C 0.241559 -1.290374 -0.069412 0.000246 0.000173 -0.000004
5 C -2.368129 -1.450770 0.013856 -0.000045 0.000045 0.000024
6 C -3.868094 0.705393 0.078183 -0.000005 -0.000010 0.000012
7 Cl -3.815696 -4.433024 0.029706 -0.000013 -0.000013 -0.000017
8 C 4.216605 1.140576 -0.153748 -0.006724 0.001883 0.001044
9 O 5.479096 -0.591163 -0.911252 0.000000 0.000000 0.000000
10 O 5.372941 3.283679 0.670601 0.000000 0.000000 0.000000
11 H -3.864836 4.749050 0.074023 0.000000 0.000000 0.000000
12 H 0.751332 5.119130 -0.082904 0.000000 0.000000 0.000000
13 H 1.401933 -2.965118 -0.147579 0.000000 0.000000 0.000000
14 H -5.900456 0.535277 0.132487 0.000000 0.000000 0.000000
15 H 4.167235 4.413769 1.433572 0.000000 0.000000 0.000000
atom: 8 xyz: 2(+) wall time: 11772.0 date: Mon Apr 1 15:08:20 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.90184E-07
Largest S eigenvalue : 7.57701E-06
Time after variat. SCF: 11775.5
Time prior to 1st pass: 11775.6
Total DFT energy = -880.581529919841
One electron energy = -2296.675186847137
Coulomb energy = 951.690884067267
Exchange-Corr. energy = -85.325305477577
Nuclear repulsion energy = 549.728078337606
Numeric. integr. density = 80.000005697372
Total iterative time = 118.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.713574 3.062217 0.056465 0.000065 -0.000044 -0.000061
2 C -0.095154 3.259389 -0.002421 0.000246 0.000110 0.000055
3 C 1.393592 1.082325 -0.055510 -0.000191 -0.000986 -0.000051
4 C 0.241559 -1.290374 -0.069412 -0.000272 0.000060 -0.000001
5 C -2.368129 -1.450770 0.013856 -0.000068 -0.000054 0.000030
6 C -3.868094 0.705393 0.078183 0.000013 -0.000050 0.000013
7 Cl -3.815696 -4.433024 0.029706 -0.000012 -0.000001 -0.000018
8 C 4.226605 1.150576 -0.153748 -0.001856 0.007442 0.002173
9 O 5.479096 -0.591163 -0.911252 0.000000 0.000000 0.000000
10 O 5.372941 3.283679 0.670601 0.000000 0.000000 0.000000
11 H -3.864836 4.749050 0.074023 0.000000 0.000000 0.000000
12 H 0.751332 5.119130 -0.082904 0.000000 0.000000 0.000000
13 H 1.401933 -2.965118 -0.147579 0.000000 0.000000 0.000000
14 H -5.900456 0.535277 0.132487 0.000000 0.000000 0.000000
15 H 4.167235 4.413769 1.433572 0.000000 0.000000 0.000000
atom: 8 xyz: 2(-) wall time: 11976.8 date: Mon Apr 1 15:11:45 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.90228E-07
Largest S eigenvalue : 7.57121E-06
Time after variat. SCF: 11980.3
Time prior to 1st pass: 11980.4
Total DFT energy = -880.581529077389
One electron energy = -2296.738394106319
Coulomb energy = 951.723963252981
Exchange-Corr. energy = -85.327737107745
Nuclear repulsion energy = 549.760638883694
Numeric. integr. density = 80.000005741430
Total iterative time = 119.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.713574 3.062217 0.056465 -0.000067 0.000059 -0.000049
2 C -0.095154 3.259389 -0.002421 -0.000232 -0.000117 0.000095
3 C 1.393592 1.082325 -0.055510 0.000148 0.001012 -0.000048
4 C 0.241559 -1.290374 -0.069412 0.000284 -0.000082 -0.000021
5 C -2.368129 -1.450770 0.013856 0.000044 0.000036 0.000025
6 C -3.868094 0.705393 0.078183 -0.000000 0.000036 0.000009
7 Cl -3.815696 -4.433024 0.029706 0.000019 0.000033 -0.000017
8 C 4.226605 1.130576 -0.153748 0.002027 -0.007544 -0.002185
9 O 5.479096 -0.591163 -0.911252 0.000000 0.000000 0.000000
10 O 5.372941 3.283679 0.670601 0.000000 0.000000 0.000000
11 H -3.864836 4.749050 0.074023 0.000000 0.000000 0.000000
12 H 0.751332 5.119130 -0.082904 0.000000 0.000000 0.000000
13 H 1.401933 -2.965118 -0.147579 0.000000 0.000000 0.000000
14 H -5.900456 0.535277 0.132487 0.000000 0.000000 0.000000
15 H 4.167235 4.413769 1.433572 0.000000 0.000000 0.000000
atom: 8 xyz: 3(+) wall time: 12180.8 date: Mon Apr 1 15:15:09 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.90644E-07
Largest S eigenvalue : 7.56089E-06
Time after variat. SCF: 12184.3
Time prior to 1st pass: 12184.4
Total DFT energy = -880.581551975618
One electron energy = -2296.700623570819
Coulomb energy = 951.703943621097
Exchange-Corr. energy = -85.325965353412
Nuclear repulsion energy = 549.741093327515
Numeric. integr. density = 80.000005455008
Total iterative time = 123.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.713574 3.062217 0.056465 0.000009 0.000010 0.000020
2 C -0.095154 3.259389 -0.002421 -0.000003 -0.000009 0.000066
3 C 1.393592 1.082325 -0.055510 -0.000054 0.000045 -0.000842
4 C 0.241559 -1.290374 -0.069412 0.000033 0.000013 0.000010
5 C -2.368129 -1.450770 0.013856 -0.000023 -0.000015 0.000107
6 C -3.868094 0.705393 0.078183 0.000011 -0.000014 -0.000001
7 Cl -3.815696 -4.433024 0.029706 0.000001 0.000011 -0.000017
8 C 4.226605 1.140576 -0.143748 -0.001026 0.002136 0.002987
9 O 5.479096 -0.591163 -0.911252 0.000000 0.000000 0.000000
10 O 5.372941 3.283679 0.670601 0.000000 0.000000 0.000000
11 H -3.864836 4.749050 0.074023 0.000000 0.000000 0.000000
12 H 0.751332 5.119130 -0.082904 0.000000 0.000000 0.000000
13 H 1.401933 -2.965118 -0.147579 0.000000 0.000000 0.000000
14 H -5.900456 0.535277 0.132487 0.000000 0.000000 0.000000
15 H 4.167235 4.413769 1.433572 0.000000 0.000000 0.000000
atom: 8 xyz: 3(-) wall time: 12387.6 date: Mon Apr 1 15:18:36 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.89777E-07
Largest S eigenvalue : 7.58906E-06
Time after variat. SCF: 12391.1
Time prior to 1st pass: 12391.2
Total DFT energy = -880.581552181224
One electron energy = -2296.710800901693
Coulomb energy = 951.709820371765
Exchange-Corr. energy = -85.327002763951
Nuclear repulsion energy = 549.746431112655
Numeric. integr. density = 80.000005923423
Total iterative time = 121.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.713574 3.062217 0.056465 -0.000013 0.000006 -0.000130
2 C -0.095154 3.259389 -0.002421 0.000015 0.000003 0.000084
3 C 1.393592 1.082325 -0.055510 0.000014 -0.000019 0.000743
4 C 0.241559 -1.290374 -0.069412 -0.000020 -0.000035 -0.000032
5 C -2.368129 -1.450770 0.013856 -0.000002 -0.000004 -0.000052
6 C -3.868094 0.705393 0.078183 0.000002 -0.000001 0.000023
7 Cl -3.815696 -4.433024 0.029706 0.000005 0.000020 -0.000019
8 C 4.226605 1.140576 -0.163748 0.001069 -0.002217 -0.002963
9 O 5.479096 -0.591163 -0.911252 0.000000 0.000000 0.000000
10 O 5.372941 3.283679 0.670601 0.000000 0.000000 0.000000
11 H -3.864836 4.749050 0.074023 0.000000 0.000000 0.000000
12 H 0.751332 5.119130 -0.082904 0.000000 0.000000 0.000000
13 H 1.401933 -2.965118 -0.147579 0.000000 0.000000 0.000000
14 H -5.900456 0.535277 0.132487 0.000000 0.000000 0.000000
15 H 4.167235 4.413769 1.433572 0.000000 0.000000 0.000000
atom: 9 xyz: 1(+) wall time: 12596.7 date: Mon Apr 1 15:22:05 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.90264E-07
Largest S eigenvalue : 7.57348E-06
Time after variat. SCF: 12600.3
Time prior to 1st pass: 12600.3
Total DFT energy = -880.581550573002
One electron energy = -2296.435765774559
Coulomb energy = 951.568541066900
Exchange-Corr. energy = -85.323628685512
Nuclear repulsion energy = 549.609302820169
Numeric. integr. density = 80.000005629220
Total iterative time = 122.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.713574 3.062217 0.056465 -0.000030 0.000021 -0.000065
2 C -0.095154 3.259389 -0.002421 -0.000041 -0.000077 0.000082
3 C 1.393592 1.082325 -0.055510 -0.000404 0.000429 0.000131
4 C 0.241559 -1.290374 -0.069412 0.000008 0.000026 0.000001
5 C -2.368129 -1.450770 0.013856 -0.000003 0.000010 0.000021
6 C -3.868094 0.705393 0.078183 -0.000004 0.000008 0.000012
7 Cl -3.815696 -4.433024 0.029706 -0.000005 0.000001 -0.000017
8 C 4.226605 1.140576 -0.153748 -0.003154 0.002612 0.001206
9 O 5.489096 -0.591163 -0.911252 0.003294 -0.003060 -0.001396
10 O 5.372941 3.283679 0.670601 0.000000 0.000000 0.000000
11 H -3.864836 4.749050 0.074023 0.000000 0.000000 0.000000
12 H 0.751332 5.119130 -0.082904 0.000000 0.000000 0.000000
13 H 1.401933 -2.965118 -0.147579 0.000000 0.000000 0.000000
14 H -5.900456 0.535277 0.132487 0.000000 0.000000 0.000000
15 H 4.167235 4.413769 1.433572 0.000000 0.000000 0.000000
atom: 9 xyz: 1(-) wall time: 12806.0 date: Mon Apr 1 15:25:34 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.90155E-07
Largest S eigenvalue : 7.57441E-06
Time after variat. SCF: 12809.5
Time prior to 1st pass: 12809.5
Total DFT energy = -880.581550154016
One electron energy = -2296.977303468321
Coulomb energy = 951.846062052879
Exchange-Corr. energy = -85.329374128715
Nuclear repulsion energy = 549.879065390141
Numeric. integr. density = 80.000005747614
Total iterative time = 120.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.713574 3.062217 0.056465 0.000027 -0.000006 -0.000045
2 C -0.095154 3.259389 -0.002421 0.000054 0.000073 0.000068
3 C 1.393592 1.082325 -0.055510 0.000371 -0.000407 -0.000234
4 C 0.241559 -1.290374 -0.069412 0.000008 -0.000049 -0.000024
5 C -2.368129 -1.450770 0.013856 -0.000021 -0.000029 0.000034
6 C -3.868094 0.705393 0.078183 0.000017 -0.000023 0.000010
7 Cl -3.815696 -4.433024 0.029706 0.000011 0.000032 -0.000019
8 C 4.226605 1.140576 -0.153748 0.003207 -0.002758 -0.001222
9 O 5.469096 -0.591163 -0.911252 -0.003339 0.003162 0.001413
10 O 5.372941 3.283679 0.670601 0.000000 0.000000 0.000000
11 H -3.864836 4.749050 0.074023 0.000000 0.000000 0.000000
12 H 0.751332 5.119130 -0.082904 0.000000 0.000000 0.000000
13 H 1.401933 -2.965118 -0.147579 0.000000 0.000000 0.000000
14 H -5.900456 0.535277 0.132487 0.000000 0.000000 0.000000
15 H 4.167235 4.413769 1.433572 0.000000 0.000000 0.000000
atom: 9 xyz: 2(+) wall time: 13005.7 date: Mon Apr 1 15:28:54 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.90163E-07
Largest S eigenvalue : 7.57649E-06
Time after variat. SCF: 13009.3
Time prior to 1st pass: 13009.3
Total DFT energy = -880.581539537555
One electron energy = -2296.937772882057
Coulomb energy = 951.825634641217
Exchange-Corr. energy = -85.330410113334
Nuclear repulsion energy = 549.861008816619
Numeric. integr. density = 80.000005553182
Total iterative time = 120.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.713574 3.062217 0.056465 0.000000 0.000011 -0.000046
2 C -0.095154 3.259389 -0.002421 0.000006 0.000020 0.000082
3 C 1.393592 1.082325 -0.055510 0.000252 -0.000002 -0.000148
4 C 0.241559 -1.290374 -0.069412 -0.000049 -0.000076 -0.000008
5 C -2.368129 -1.450770 0.013856 0.000007 -0.000001 0.000030
6 C -3.868094 0.705393 0.078183 0.000006 -0.000002 0.000009
7 Cl -3.815696 -4.433024 0.029706 0.000008 0.000026 -0.000018
8 C 4.226605 1.140576 -0.153748 0.002791 -0.004539 -0.001634
9 O 5.479096 -0.581163 -0.911252 -0.003167 0.005445 0.002211
10 O 5.372941 3.283679 0.670601 0.000000 0.000000 0.000000
11 H -3.864836 4.749050 0.074023 0.000000 0.000000 0.000000
12 H 0.751332 5.119130 -0.082904 0.000000 0.000000 0.000000
13 H 1.401933 -2.965118 -0.147579 0.000000 0.000000 0.000000
14 H -5.900456 0.535277 0.132487 0.000000 0.000000 0.000000
15 H 4.167235 4.413769 1.433572 0.000000 0.000000 0.000000
atom: 9 xyz: 2(-) wall time: 13210.1 date: Mon Apr 1 15:32:18 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.90250E-07
Largest S eigenvalue : 7.57141E-06
Time after variat. SCF: 13213.7
Time prior to 1st pass: 13213.7
Total DFT energy = -880.581540624088
One electron energy = -2296.475772028083
Coulomb energy = 951.589222104747
Exchange-Corr. energy = -85.322617802488
Nuclear repulsion energy = 549.627627101736
Numeric. integr. density = 80.000005850990
Total iterative time = 123.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.713574 3.062217 0.056465 -0.000004 0.000005 -0.000064
2 C -0.095154 3.259389 -0.002421 0.000007 -0.000026 0.000068
3 C 1.393592 1.082325 -0.055510 -0.000289 0.000030 0.000048
4 C 0.241559 -1.290374 -0.069412 0.000062 0.000054 -0.000014
5 C -2.368129 -1.450770 0.013856 -0.000031 -0.000018 0.000025
6 C -3.868094 0.705393 0.078183 0.000007 -0.000014 0.000013
7 Cl -3.815696 -4.433024 0.029706 -0.000002 0.000007 -0.000018
8 C 4.226605 1.140576 -0.153748 -0.002659 0.004355 0.001585
9 O 5.479096 -0.601163 -0.911252 0.003045 -0.005296 -0.002154
10 O 5.372941 3.283679 0.670601 0.000000 0.000000 0.000000
11 H -3.864836 4.749050 0.074023 0.000000 0.000000 0.000000
12 H 0.751332 5.119130 -0.082904 0.000000 0.000000 0.000000
13 H 1.401933 -2.965118 -0.147579 0.000000 0.000000 0.000000
14 H -5.900456 0.535277 0.132487 0.000000 0.000000 0.000000
15 H 4.167235 4.413769 1.433572 0.000000 0.000000 0.000000
atom: 9 xyz: 3(+) wall time: 13408.3 date: Mon Apr 1 15:35:36 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.90149E-07
Largest S eigenvalue : 7.56262E-06
Time after variat. SCF: 13411.8
Time prior to 1st pass: 13411.9
Total DFT energy = -880.581559645362
One electron energy = -2296.819669816748
Coulomb energy = 951.763283356129
Exchange-Corr. energy = -85.327757577691
Nuclear repulsion energy = 549.802584392949
Numeric. integr. density = 80.000005745433
Total iterative time = 75.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.713574 3.062217 0.056465 -0.000014 0.000003 -0.000064
2 C -0.095154 3.259389 -0.002421 0.000026 0.000017 0.000105
3 C 1.393592 1.082325 -0.055510 0.000103 -0.000099 0.000109
4 C 0.241559 -1.290374 -0.069412 -0.000003 -0.000048 -0.000007
5 C -2.368129 -1.450770 0.013856 -0.000008 -0.000026 0.000021
6 C -3.868094 0.705393 0.078183 0.000001 -0.000008 0.000013
7 Cl -3.815696 -4.433024 0.029706 0.000006 0.000024 -0.000017
8 C 4.226605 1.140576 -0.153748 0.001253 -0.001730 -0.001491
9 O 5.479096 -0.591163 -0.901252 -0.001422 0.002214 0.001271
10 O 5.372941 3.283679 0.670601 0.000000 0.000000 0.000000
11 H -3.864836 4.749050 0.074023 0.000000 0.000000 0.000000
12 H 0.751332 5.119130 -0.082904 0.000000 0.000000 0.000000
13 H 1.401933 -2.965118 -0.147579 0.000000 0.000000 0.000000
14 H -5.900456 0.535277 0.132487 0.000000 0.000000 0.000000
15 H 4.167235 4.413769 1.433572 0.000000 0.000000 0.000000
atom: 9 xyz: 3(-) wall time: 13568.6 date: Mon Apr 1 15:38:16 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.90270E-07
Largest S eigenvalue : 7.58523E-06
Time after variat. SCF: 13572.1
Time prior to 1st pass: 13572.1
Total DFT energy = -880.581559483824
One electron energy = -2296.592341309627
Coulomb energy = 951.650798754028
Exchange-Corr. energy = -85.325245089524
Nuclear repulsion energy = 549.685228161300
Numeric. integr. density = 80.000005615050
Total iterative time = 74.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.713574 3.062217 0.056465 0.000011 0.000013 -0.000046
2 C -0.095154 3.259389 -0.002421 -0.000013 -0.000022 0.000045
3 C 1.393592 1.082325 -0.055510 -0.000140 0.000127 -0.000207
4 C 0.241559 -1.290374 -0.069412 0.000015 0.000025 -0.000015
5 C -2.368129 -1.450770 0.013856 -0.000016 0.000007 0.000034
6 C -3.868094 0.705393 0.078183 0.000012 -0.000007 0.000009
7 Cl -3.815696 -4.433024 0.029706 -0.000000 0.000008 -0.000018
8 C 4.226605 1.140576 -0.153748 -0.001217 0.001638 0.001518
9 O 5.479096 -0.591163 -0.921252 0.001400 -0.002170 -0.001304
10 O 5.372941 3.283679 0.670601 0.000000 0.000000 0.000000
11 H -3.864836 4.749050 0.074023 0.000000 0.000000 0.000000
12 H 0.751332 5.119130 -0.082904 0.000000 0.000000 0.000000
13 H 1.401933 -2.965118 -0.147579 0.000000 0.000000 0.000000
14 H -5.900456 0.535277 0.132487 0.000000 0.000000 0.000000
15 H 4.167235 4.413769 1.433572 0.000000 0.000000 0.000000
atom: 10 xyz: 1(+) wall time: 13723.5 date: Mon Apr 1 15:40:51 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.90285E-07
Largest S eigenvalue : 7.57745E-06
Time after variat. SCF: 13727.0
Time prior to 1st pass: 13727.1
Total DFT energy = -880.581545823621
One electron energy = -2296.469031472945
Coulomb energy = 951.586653145285
Exchange-Corr. energy = -85.323440262313
Nuclear repulsion energy = 549.624272766352
Numeric. integr. density = 80.000005716992
Total iterative time = 122.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.713574 3.062217 0.056465 0.000002 0.000007 -0.000051
2 C -0.095154 3.259389 -0.002421 -0.000007 -0.000015 0.000072
3 C 1.393592 1.082325 -0.055510 -0.000219 -0.000357 -0.000170
4 C 0.241559 -1.290374 -0.069412 -0.000056 0.000028 -0.000015
5 C -2.368129 -1.450770 0.013856 -0.000018 -0.000010 0.000034
6 C -3.868094 0.705393 0.078183 0.000001 -0.000019 0.000011
7 Cl -3.815696 -4.433024 0.029706 -0.000008 0.000003 -0.000017
8 C 4.226605 1.140576 -0.153748 -0.001678 -0.000481 -0.000058
9 O 5.479096 -0.591163 -0.911252 0.000342 0.000222 0.000051
10 O 5.382941 3.283679 0.670601 0.004240 -0.001000 -0.001044
11 H -3.864836 4.749050 0.074023 0.000000 0.000000 0.000000
12 H 0.751332 5.119130 -0.082904 0.000000 0.000000 0.000000
13 H 1.401933 -2.965118 -0.147579 0.000000 0.000000 0.000000
14 H -5.900456 0.535277 0.132487 0.000000 0.000000 0.000000
15 H 4.167235 4.413769 1.433572 0.000000 0.000000 0.000000
atom: 10 xyz: 1(-) wall time: 13937.9 date: Mon Apr 1 15:44:26 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.90131E-07
Largest S eigenvalue : 7.57039E-06
Time after variat. SCF: 13941.4
Time prior to 1st pass: 13941.4
Total DFT energy = -880.581545446153
One electron energy = -2296.943873429715
Coulomb energy = 951.827867025901
Exchange-Corr. energy = -85.329558881702
Nuclear repulsion energy = 549.864019839364
Numeric. integr. density = 80.000005719297
Total iterative time = 123.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.713574 3.062217 0.056465 -0.000006 0.000009 -0.000059
2 C -0.095154 3.259389 -0.002421 0.000022 0.000009 0.000078
3 C 1.393592 1.082325 -0.055510 0.000186 0.000389 0.000072
4 C 0.241559 -1.290374 -0.069412 0.000069 -0.000051 -0.000008
5 C -2.368129 -1.450770 0.013856 -0.000008 -0.000009 0.000021
6 C -3.868094 0.705393 0.078183 0.000013 0.000004 0.000011
7 Cl -3.815696 -4.433024 0.029706 0.000015 0.000029 -0.000019
8 C 4.226605 1.140576 -0.153748 0.001713 0.000417 0.000077
9 O 5.479096 -0.591163 -0.911252 -0.000357 -0.000190 -0.000067
10 O 5.362941 3.283679 0.670601 -0.004287 0.001048 0.001148
11 H -3.864836 4.749050 0.074023 0.000000 0.000000 0.000000
12 H 0.751332 5.119130 -0.082904 0.000000 0.000000 0.000000
13 H 1.401933 -2.965118 -0.147579 0.000000 0.000000 0.000000
14 H -5.900456 0.535277 0.132487 0.000000 0.000000 0.000000
15 H 4.167235 4.413769 1.433572 0.000000 0.000000 0.000000
atom: 10 xyz: 2(+) wall time: 14149.2 date: Mon Apr 1 15:47:57 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.89999E-07
Largest S eigenvalue : 7.55946E-06
Time after variat. SCF: 14152.7
Time prior to 1st pass: 14152.8
Total DFT energy = -880.581542884476
One electron energy = -2296.488643247658
Coulomb energy = 951.595741857340
Exchange-Corr. energy = -85.325082601750
Nuclear repulsion energy = 549.636441107592
Numeric. integr. density = 80.000005934425
Total iterative time = 74.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.713574 3.062217 0.056465 -0.000039 0.000022 -0.000047
2 C -0.095154 3.259389 -0.002421 0.000010 -0.000059 0.000082
3 C 1.393592 1.082325 -0.055510 -0.000192 -0.000078 -0.000140
4 C 0.241559 -1.290374 -0.069412 -0.000018 -0.000012 -0.000016
5 C -2.368129 -1.450770 0.013856 -0.000005 -0.000004 0.000034
6 C -3.868094 0.705393 0.078183 0.000006 -0.000018 0.000010
7 Cl -3.815696 -4.433024 0.029706 0.000001 0.000020 -0.000017
8 C 4.226605 1.140576 -0.153748 -0.000860 -0.001795 -0.000434
9 O 5.479096 -0.591163 -0.911252 0.000037 -0.000845 -0.000433
10 O 5.372941 3.293679 0.670601 -0.001038 0.004694 0.002331
11 H -3.864836 4.749050 0.074023 0.000000 0.000000 0.000000
12 H 0.751332 5.119130 -0.082904 0.000000 0.000000 0.000000
13 H 1.401933 -2.965118 -0.147579 0.000000 0.000000 0.000000
14 H -5.900456 0.535277 0.132487 0.000000 0.000000 0.000000
15 H 4.167235 4.413769 1.433572 0.000000 0.000000 0.000000
atom: 10 xyz: 2(-) wall time: 14308.5 date: Mon Apr 1 15:50:36 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.90416E-07
Largest S eigenvalue : 7.58837E-06
Time after variat. SCF: 14312.0
Time prior to 1st pass: 14312.1
Total DFT energy = -880.581542569245
One electron energy = -2296.924898238233
Coulomb energy = 951.819044899467
Exchange-Corr. energy = -85.327932979187
Nuclear repulsion energy = 549.852243748708
Numeric. integr. density = 80.000005513691
Total iterative time = 70.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.713574 3.062217 0.056465 0.000036 -0.000006 -0.000063
2 C -0.095154 3.259389 -0.002421 0.000003 0.000054 0.000067
3 C 1.393592 1.082325 -0.055510 0.000155 0.000104 0.000040
4 C 0.241559 -1.290374 -0.069412 0.000031 -0.000010 -0.000007
5 C -2.368129 -1.450770 0.013856 -0.000019 -0.000015 0.000021
6 C -3.868094 0.705393 0.078183 0.000007 0.000002 0.000012
7 Cl -3.815696 -4.433024 0.029706 0.000005 0.000011 -0.000019
8 C 4.226605 1.140576 -0.153748 0.000926 0.001782 0.000478
9 O 5.479096 -0.591163 -0.911252 -0.000052 0.000887 0.000423
10 O 5.372941 3.273679 0.670601 0.000941 -0.004736 -0.002261
11 H -3.864836 4.749050 0.074023 0.000000 0.000000 0.000000
12 H 0.751332 5.119130 -0.082904 0.000000 0.000000 0.000000
13 H 1.401933 -2.965118 -0.147579 0.000000 0.000000 0.000000
14 H -5.900456 0.535277 0.132487 0.000000 0.000000 0.000000
15 H 4.167235 4.413769 1.433572 0.000000 0.000000 0.000000
atom: 10 xyz: 3(+) wall time: 14473.7 date: Mon Apr 1 15:53:22 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.90324E-07
Largest S eigenvalue : 7.58693E-06
Time after variat. SCF: 14477.2
Time prior to 1st pass: 14477.3
Total DFT energy = -880.581558770025
One electron energy = -2296.632357379866
Coulomb energy = 951.669408320137
Exchange-Corr. energy = -85.326361764883
Nuclear repulsion energy = 549.707752054587
Numeric. integr. density = 80.000005693555
Total iterative time = 73.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.713574 3.062217 0.056465 -0.000017 0.000001 -0.000054
2 C -0.095154 3.259389 -0.002421 0.000002 0.000006 0.000082
3 C 1.393592 1.082325 -0.055510 -0.000074 -0.000070 0.000081
4 C 0.241559 -1.290374 -0.069412 -0.000019 -0.000023 0.000004
5 C -2.368129 -1.450770 0.013856 -0.000011 -0.000016 0.000018
6 C -3.868094 0.705393 0.078183 0.000005 0.000000 0.000012
7 Cl -3.815696 -4.433024 0.029706 0.000001 0.000015 -0.000018
8 C 4.226605 1.140576 -0.153748 -0.000283 -0.000570 -0.000700
9 O 5.479096 -0.591163 -0.911252 0.000008 -0.000436 -0.000053
10 O 5.372941 3.283679 0.680601 -0.001081 0.002325 0.001583
11 H -3.864836 4.749050 0.074023 0.000000 0.000000 0.000000
12 H 0.751332 5.119130 -0.082904 0.000000 0.000000 0.000000
13 H 1.401933 -2.965118 -0.147579 0.000000 0.000000 0.000000
14 H -5.900456 0.535277 0.132487 0.000000 0.000000 0.000000
15 H 4.167235 4.413769 1.433572 0.000000 0.000000 0.000000
atom: 10 xyz: 3(-) wall time: 14630.5 date: Mon Apr 1 15:55:58 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.90095E-07
Largest S eigenvalue : 7.56095E-06
Time after variat. SCF: 14634.0
Time prior to 1st pass: 14634.1
Total DFT energy = -880.581559283249
One electron energy = -2296.779802057260
Coulomb energy = 951.744796643245
Exchange-Corr. energy = -85.326641035751
Nuclear repulsion energy = 549.780087166518
Numeric. integr. density = 80.000005687146
Total iterative time = 71.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.713574 3.062217 0.056465 0.000013 0.000015 -0.000056
2 C -0.095154 3.259389 -0.002421 0.000013 -0.000012 0.000069
3 C 1.393592 1.082325 -0.055510 0.000037 0.000096 -0.000182
4 C 0.241559 -1.290374 -0.069412 0.000032 -0.000001 -0.000026
5 C -2.368129 -1.450770 0.013856 -0.000012 -0.000004 0.000037
6 C -3.868094 0.705393 0.078183 0.000007 -0.000016 0.000010
7 Cl -3.815696 -4.433024 0.029706 0.000005 0.000017 -0.000017
8 C 4.226605 1.140576 -0.153748 0.000313 0.000489 0.000709
9 O 5.479096 -0.591163 -0.911252 -0.000026 0.000474 0.000037
10 O 5.372941 3.283679 0.660601 0.001063 -0.002301 -0.001521
11 H -3.864836 4.749050 0.074023 0.000000 0.000000 0.000000
12 H 0.751332 5.119130 -0.082904 0.000000 0.000000 0.000000
13 H 1.401933 -2.965118 -0.147579 0.000000 0.000000 0.000000
14 H -5.900456 0.535277 0.132487 0.000000 0.000000 0.000000
15 H 4.167235 4.413769 1.433572 0.000000 0.000000 0.000000
atom: 11 xyz: 1(+) wall time: 14786.8 date: Mon Apr 1 15:58:35 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.89980E-07
Largest S eigenvalue : 7.57269E-06
Time after variat. SCF: 14790.4
Time prior to 1st pass: 14790.4
Total DFT energy = -880.581558683911
One electron energy = -2296.738625477731
Coulomb energy = 951.724130876925
Exchange-Corr. energy = -85.327554663650
Nuclear repulsion energy = 549.760490580545
Numeric. integr. density = 80.000005676019
Total iterative time = 71.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.713574 3.062217 0.056465 -0.001480 0.001306 -0.000035
2 C -0.095154 3.259389 -0.002421 -0.000140 0.000280 0.000078
3 C 1.393592 1.082325 -0.055510 -0.000072 0.000019 -0.000047
4 C 0.241559 -1.290374 -0.069412 0.000008 -0.000023 -0.000014
5 C -2.368129 -1.450770 0.013856 -0.000042 -0.000038 0.000030
6 C -3.868094 0.705393 0.078183 0.000123 -0.000115 0.000009
7 Cl -3.815696 -4.433024 0.029706 0.000004 -0.000001 -0.000018
8 C 4.226605 1.140576 -0.153748 0.000028 -0.000012 0.000012
9 O 5.479096 -0.591163 -0.911252 -0.000009 0.000009 -0.000009
10 O 5.372941 3.283679 0.670601 -0.000008 -0.000001 0.000033
11 H -3.854836 4.749050 0.074023 0.001553 -0.001418 -0.000007
12 H 0.751332 5.119130 -0.082904 0.000000 0.000000 0.000000
13 H 1.401933 -2.965118 -0.147579 0.000000 0.000000 0.000000
14 H -5.900456 0.535277 0.132487 0.000000 0.000000 0.000000
15 H 4.167235 4.413769 1.433572 0.000000 0.000000 0.000000
atom: 11 xyz: 1(-) wall time: 14935.9 date: Mon Apr 1 16:01:04 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.90441E-07
Largest S eigenvalue : 7.57521E-06
Time after variat. SCF: 14939.4
Time prior to 1st pass: 14939.5
Total DFT energy = -880.581558820744
One electron energy = -2296.674303821206
Coulomb energy = 951.690394197834
Exchange-Corr. energy = -85.325436798105
Nuclear repulsion energy = 549.727787600734
Numeric. integr. density = 80.000005688304
Total iterative time = 73.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.713574 3.062217 0.056465 0.001471 -0.001263 -0.000075
2 C -0.095154 3.259389 -0.002421 0.000151 -0.000283 0.000072
3 C 1.393592 1.082325 -0.055510 0.000035 0.000009 -0.000052
4 C 0.241559 -1.290374 -0.069412 0.000004 -0.000000 -0.000008
5 C -2.368129 -1.450770 0.013856 0.000017 0.000019 0.000025
6 C -3.868094 0.705393 0.078183 -0.000108 0.000098 0.000013
7 Cl -3.815696 -4.433024 0.029706 0.000002 0.000033 -0.000018
8 C 4.226605 1.140576 -0.153748 0.000000 -0.000070 0.000000
9 O 5.479096 -0.591163 -0.911252 -0.000007 0.000027 -0.000005
10 O 5.372941 3.283679 0.670601 0.000004 0.000013 0.000037
11 H -3.874836 4.749050 0.074023 -0.001538 0.001382 0.000037
12 H 0.751332 5.119130 -0.082904 0.000000 0.000000 0.000000
13 H 1.401933 -2.965118 -0.147579 0.000000 0.000000 0.000000
14 H -5.900456 0.535277 0.132487 0.000000 0.000000 0.000000
15 H 4.167235 4.413769 1.433572 0.000000 0.000000 0.000000
atom: 11 xyz: 2(+) wall time: 15089.7 date: Mon Apr 1 16:03:38 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.90438E-07
Largest S eigenvalue : 7.57163E-06
Time after variat. SCF: 15093.2
Time prior to 1st pass: 15093.3
Total DFT energy = -880.581553076797
One electron energy = -2296.660431558894
Coulomb energy = 951.683012262393
Exchange-Corr. energy = -85.324945318853
Nuclear repulsion energy = 549.720811538557
Numeric. integr. density = 80.000005689537
Total iterative time = 73.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.713574 3.062217 0.056465 0.001263 -0.002451 -0.000073
2 C -0.095154 3.259389 -0.002421 0.000003 0.000041 0.000073
3 C 1.393592 1.082325 -0.055510 -0.000034 -0.000003 -0.000053
4 C 0.241559 -1.290374 -0.069412 -0.000003 -0.000003 -0.000007
5 C -2.368129 -1.450770 0.013856 -0.000001 -0.000035 0.000028
6 C -3.868094 0.705393 0.078183 0.000181 -0.000228 0.000009
7 Cl -3.815696 -4.433024 0.029706 0.000003 0.000012 -0.000018
8 C 4.226605 1.140576 -0.153748 -0.000002 -0.000053 -0.000000
9 O 5.479096 -0.591163 -0.911252 -0.000020 0.000033 -0.000000
10 O 5.372941 3.283679 0.670601 0.000001 0.000008 0.000036
11 H -3.864836 4.759050 0.074023 -0.001371 0.002614 0.000035
12 H 0.751332 5.119130 -0.082904 0.000000 0.000000 0.000000
13 H 1.401933 -2.965118 -0.147579 0.000000 0.000000 0.000000
14 H -5.900456 0.535277 0.132487 0.000000 0.000000 0.000000
15 H 4.167235 4.413769 1.433572 0.000000 0.000000 0.000000
atom: 11 xyz: 2(-) wall time: 15247.9 date: Mon Apr 1 16:06:16 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.89987E-07
Largest S eigenvalue : 7.57619E-06
Time after variat. SCF: 15251.4
Time prior to 1st pass: 15251.5
Total DFT energy = -880.581552723210
One electron energy = -2296.752661875876
Coulomb energy = 951.731609121395
Exchange-Corr. energy = -85.328056220385
Nuclear repulsion energy = 549.767556251656
Numeric. integr. density = 80.000005683478
Total iterative time = 73.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.713574 3.062217 0.056465 -0.001315 0.002518 -0.000036
2 C -0.095154 3.259389 -0.002421 0.000010 -0.000048 0.000077
3 C 1.393592 1.082325 -0.055510 -0.000003 0.000031 -0.000047
4 C 0.241559 -1.290374 -0.069412 0.000016 -0.000021 -0.000015
5 C -2.368129 -1.450770 0.013856 -0.000025 0.000016 0.000027
6 C -3.868094 0.705393 0.078183 -0.000168 0.000215 0.000013
7 Cl -3.815696 -4.433024 0.029706 0.000004 0.000021 -0.000018
8 C 4.226605 1.140576 -0.153748 0.000032 -0.000028 0.000013
9 O 5.479096 -0.591163 -0.911252 0.000004 0.000002 -0.000014
10 O 5.372941 3.283679 0.670601 -0.000006 0.000003 0.000034
11 H -3.864836 4.739050 0.074023 0.001428 -0.002675 -0.000005
12 H 0.751332 5.119130 -0.082904 0.000000 0.000000 0.000000
13 H 1.401933 -2.965118 -0.147579 0.000000 0.000000 0.000000
14 H -5.900456 0.535277 0.132487 0.000000 0.000000 0.000000
15 H 4.167235 4.413769 1.433572 0.000000 0.000000 0.000000
atom: 11 xyz: 3(+) wall time: 15403.6 date: Mon Apr 1 16:08:52 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.91385E-07
Largest S eigenvalue : 7.57454E-06
Time after variat. SCF: 15407.1
Time prior to 1st pass: 15407.2
Total DFT energy = -880.581565509464
One electron energy = -2296.705892956758
Coulomb energy = 951.707004257567
Exchange-Corr. energy = -85.326486441013
Nuclear repulsion energy = 549.743809630740
Numeric. integr. density = 80.000005668339
Total iterative time = 72.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.713574 3.062217 0.056465 0.000027 -0.000012 -0.000425
2 C -0.095154 3.259389 -0.002421 0.000012 -0.000006 0.000106
3 C 1.393592 1.082325 -0.055510 -0.000016 0.000011 0.000017
4 C 0.241559 -1.290374 -0.069412 0.000011 -0.000008 -0.000021
5 C -2.368129 -1.450770 0.013856 -0.000012 -0.000010 0.000099
6 C -3.868094 0.705393 0.078183 0.000003 -0.000011 0.000047
7 Cl -3.815696 -4.433024 0.029706 0.000003 0.000016 -0.000018
8 C 4.226605 1.140576 -0.153748 0.000012 -0.000035 0.000015
9 O 5.479096 -0.591163 -0.911252 -0.000008 0.000016 -0.000011
10 O 5.372941 3.283679 0.670601 -0.000005 0.000005 0.000035
11 H -3.864836 4.749050 0.084023 -0.000022 0.000024 0.000273
12 H 0.751332 5.119130 -0.082904 0.000000 0.000000 0.000000
13 H 1.401933 -2.965118 -0.147579 0.000000 0.000000 0.000000
14 H -5.900456 0.535277 0.132487 0.000000 0.000000 0.000000
15 H 4.167235 4.413769 1.433572 0.000000 0.000000 0.000000
atom: 11 xyz: 3(-) wall time: 15558.2 date: Mon Apr 1 16:11:26 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.89224E-07
Largest S eigenvalue : 7.57342E-06
Time after variat. SCF: 15561.7
Time prior to 1st pass: 15561.8
Total DFT energy = -880.581565812401
One electron energy = -2296.706858364154
Coulomb energy = 951.707427740934
Exchange-Corr. energy = -85.326496279210
Nuclear repulsion energy = 549.744361090030
Numeric. integr. density = 80.000005684185
Total iterative time = 72.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.713574 3.062217 0.056465 -0.000023 0.000015 0.000315
2 C -0.095154 3.259389 -0.002421 0.000002 -0.000000 0.000044
3 C 1.393592 1.082325 -0.055510 -0.000022 0.000014 -0.000117
4 C 0.241559 -1.290374 -0.069412 0.000002 -0.000016 -0.000001
5 C -2.368129 -1.450770 0.013856 -0.000011 -0.000010 -0.000044
6 C -3.868094 0.705393 0.078183 0.000010 -0.000006 -0.000025
7 Cl -3.815696 -4.433024 0.029706 0.000003 0.000017 -0.000018
8 C 4.226605 1.140576 -0.153748 0.000020 -0.000052 -0.000004
9 O 5.479096 -0.591163 -0.911252 -0.000011 0.000022 -0.000002
10 O 5.372941 3.283679 0.670601 0.000001 0.000010 0.000037
11 H -3.864836 4.749050 0.064023 0.000022 -0.000019 -0.000242
12 H 0.751332 5.119130 -0.082904 0.000000 0.000000 0.000000
13 H 1.401933 -2.965118 -0.147579 0.000000 0.000000 0.000000
14 H -5.900456 0.535277 0.132487 0.000000 0.000000 0.000000
15 H 4.167235 4.413769 1.433572 0.000000 0.000000 0.000000
atom: 12 xyz: 1(+) wall time: 15716.9 date: Mon Apr 1 16:14:05 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.89137E-07
Largest S eigenvalue : 7.56406E-06
Time after variat. SCF: 15720.4
Time prior to 1st pass: 15720.5
Total DFT energy = -880.581561030303
One electron energy = -2296.695249462767
Coulomb energy = 951.700867018901
Exchange-Corr. energy = -85.325715964408
Nuclear repulsion energy = 549.738537377970
Numeric. integr. density = 80.000006046406
Total iterative time = 72.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.713574 3.062217 0.056465 -0.000105 -0.000306 -0.000044
2 C -0.095154 3.259389 -0.002421 -0.001052 -0.000993 0.000122
3 C 1.393592 1.082325 -0.055510 0.000105 0.000146 -0.000057
4 C 0.241559 -1.290374 -0.069412 -0.000028 0.000012 -0.000005
5 C -2.368129 -1.450770 0.013856 -0.000014 0.000012 0.000027
6 C -3.868094 0.705393 0.078183 -0.000046 -0.000024 0.000015
7 Cl -3.815696 -4.433024 0.029706 0.000008 0.000022 -0.000018
8 C 4.226605 1.140576 -0.153748 0.000022 -0.000045 0.000001
9 O 5.479096 -0.591163 -0.911252 -0.000006 0.000018 -0.000007
10 O 5.372941 3.283679 0.670601 -0.000013 0.000007 0.000033
11 H -3.864836 4.749050 0.074023 0.000014 0.000004 0.000013
12 H 0.761332 5.119130 -0.082904 0.001128 0.001112 -0.000065
13 H 1.401933 -2.965118 -0.147579 0.000000 0.000000 0.000000
14 H -5.900456 0.535277 0.132487 0.000000 0.000000 0.000000
15 H 4.167235 4.413769 1.433572 0.000000 0.000000 0.000000
atom: 12 xyz: 1(-) wall time: 15872.0 date: Mon Apr 1 16:16:40 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.91286E-07
Largest S eigenvalue : 7.58372E-06
Time after variat. SCF: 15875.5
Time prior to 1st pass: 15875.6
Total DFT energy = -880.581560998025
One electron energy = -2296.717647434887
Coulomb energy = 951.713640971637
Exchange-Corr. energy = -85.327271871126
Nuclear repulsion energy = 549.749717336351
Numeric. integr. density = 80.000005327469
Total iterative time = 70.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.713574 3.062217 0.056465 0.000102 0.000324 -0.000066
2 C -0.095154 3.259389 -0.002421 0.001060 0.000998 0.000027
3 C 1.393592 1.082325 -0.055510 -0.000142 -0.000120 -0.000042
4 C 0.241559 -1.290374 -0.069412 0.000040 -0.000037 -0.000017
5 C -2.368129 -1.450770 0.013856 -0.000010 -0.000032 0.000028
6 C -3.868094 0.705393 0.078183 0.000061 0.000010 0.000007
7 Cl -3.815696 -4.433024 0.029706 -0.000002 0.000009 -0.000018
8 C 4.226605 1.140576 -0.153748 0.000007 -0.000036 0.000011
9 O 5.479096 -0.591163 -0.911252 -0.000010 0.000017 -0.000008
10 O 5.372941 3.283679 0.670601 0.000008 0.000005 0.000037
11 H -3.864836 4.749050 0.074023 -0.000005 -0.000012 0.000018
12 H 0.741332 5.119130 -0.082904 -0.001131 -0.001127 0.000012
13 H 1.401933 -2.965118 -0.147579 0.000000 0.000000 0.000000
14 H -5.900456 0.535277 0.132487 0.000000 0.000000 0.000000
15 H 4.167235 4.413769 1.433572 0.000000 0.000000 0.000000
atom: 12 xyz: 2(+) wall time: 16026.2 date: Mon Apr 1 16:19:14 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.87744E-07
Largest S eigenvalue : 7.57306E-06
Time after variat. SCF: 16029.7
Time prior to 1st pass: 16029.8
Total DFT energy = -880.581551005392
One electron energy = -2296.653310529724
Coulomb energy = 951.679865702947
Exchange-Corr. energy = -85.324696411898
Nuclear repulsion energy = 549.716590233283
Numeric. integr. density = 80.000005896721
Total iterative time = 69.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.713574 3.062217 0.056465 -0.000022 0.000006 -0.000052
2 C -0.095154 3.259389 -0.002421 -0.000990 -0.002803 0.000172
3 C 1.393592 1.082325 -0.055510 -0.000142 -0.000193 -0.000046
4 C 0.241559 -1.290374 -0.069412 0.000014 -0.000058 -0.000009
5 C -2.368129 -1.450770 0.013856 0.000013 0.000019 0.000027
6 C -3.868094 0.705393 0.078183 0.000014 -0.000032 0.000014
7 Cl -3.815696 -4.433024 0.029706 0.000008 0.000030 -0.000018
8 C 4.226605 1.140576 -0.153748 -0.000001 -0.000101 -0.000021
9 O 5.479096 -0.591163 -0.911252 -0.000011 0.000038 0.000002
10 O 5.372941 3.283679 0.670601 0.000008 0.000047 0.000038
11 H -3.864836 4.749050 0.074023 -0.000001 0.000013 0.000013
12 H 0.751332 5.129130 -0.082904 0.001091 0.002995 -0.000139
13 H 1.401933 -2.965118 -0.147579 0.000000 0.000000 0.000000
14 H -5.900456 0.535277 0.132487 0.000000 0.000000 0.000000
15 H 4.167235 4.413769 1.433572 0.000000 0.000000 0.000000
atom: 12 xyz: 2(-) wall time: 16184.3 date: Mon Apr 1 16:21:52 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.92690E-07
Largest S eigenvalue : 7.57489E-06
Time after variat. SCF: 16187.9
Time prior to 1st pass: 16187.9
Total DFT energy = -880.581550496935
One electron energy = -2296.759832048885
Coulomb energy = 951.734781853914
Exchange-Corr. energy = -85.328309219421
Nuclear repulsion energy = 549.771808917456
Numeric. integr. density = 80.000005485316
Total iterative time = 70.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.713574 3.062217 0.056465 0.000018 0.000008 -0.000058
2 C -0.095154 3.259389 -0.002421 0.001046 0.002874 -0.000026
3 C 1.393592 1.082325 -0.055510 0.000106 0.000221 -0.000053
4 C 0.241559 -1.290374 -0.069412 -0.000001 0.000036 -0.000013
5 C -2.368129 -1.450770 0.013856 -0.000039 -0.000040 0.000028
6 C -3.868094 0.705393 0.078183 0.000001 0.000020 0.000008
7 Cl -3.815696 -4.433024 0.029706 -0.000003 -0.000000 -0.000018
8 C 4.226605 1.140576 -0.153748 0.000030 0.000020 0.000034
9 O 5.479096 -0.591163 -0.911252 -0.000004 -0.000003 -0.000016
10 O 5.372941 3.283679 0.670601 -0.000013 -0.000035 0.000032
11 H -3.864836 4.749050 0.074023 0.000010 -0.000021 0.000018
12 H 0.751332 5.109130 -0.082904 -0.001146 -0.003072 0.000088
13 H 1.401933 -2.965118 -0.147579 0.000000 0.000000 0.000000
14 H -5.900456 0.535277 0.132487 0.000000 0.000000 0.000000
15 H 4.167235 4.413769 1.433572 0.000000 0.000000 0.000000
atom: 12 xyz: 3(+) wall time: 16334.8 date: Mon Apr 1 16:24:23 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.87964E-07
Largest S eigenvalue : 7.57392E-06
Time after variat. SCF: 16338.3
Time prior to 1st pass: 16338.4
Total DFT energy = -880.581565992332
One electron energy = -2296.709601108626
Coulomb energy = 951.709244364177
Exchange-Corr. energy = -85.326657892959
Nuclear repulsion energy = 549.745448645075
Numeric. integr. density = 80.000005856541
Total iterative time = 73.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.713574 3.062217 0.056465 0.000008 0.000011 -0.000021
2 C -0.095154 3.259389 -0.002421 0.000054 0.000117 -0.000277
3 C 1.393592 1.082325 -0.055510 -0.000013 0.000007 -0.000030
4 C 0.241559 -1.290374 -0.069412 0.000017 -0.000009 0.000050
5 C -2.368129 -1.450770 0.013856 -0.000017 -0.000015 0.000020
6 C -3.868094 0.705393 0.078183 0.000003 -0.000001 0.000080
7 Cl -3.815696 -4.433024 0.029706 0.000003 0.000016 -0.000025
8 C 4.226605 1.140576 -0.153748 0.000004 -0.000029 -0.000024
9 O 5.479096 -0.591163 -0.911252 0.000001 0.000007 -0.000006
10 O 5.372941 3.283679 0.670601 -0.000013 0.000001 0.000030
11 H -3.864836 4.749050 0.074023 0.000003 -0.000006 -0.000024
12 H 0.751332 5.119130 -0.072904 -0.000042 -0.000114 0.000220
13 H 1.401933 -2.965118 -0.147579 0.000000 0.000000 0.000000
14 H -5.900456 0.535277 0.132487 0.000000 0.000000 0.000000
15 H 4.167235 4.413769 1.433572 0.000000 0.000000 0.000000
atom: 12 xyz: 3(-) wall time: 16488.5 date: Mon Apr 1 16:26:56 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.92563E-07
Largest S eigenvalue : 7.57424E-06
Time after variat. SCF: 16492.1
Time prior to 1st pass: 16492.1
Total DFT energy = -880.581565399564
One electron energy = -2296.703148532994
Coulomb energy = 951.705193933893
Exchange-Corr. energy = -85.326324984657
Nuclear repulsion energy = 549.742714184194
Numeric. integr. density = 80.000005500309
Total iterative time = 71.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.713574 3.062217 0.056465 -0.000010 0.000006 -0.000088
2 C -0.095154 3.259389 -0.002421 -0.000048 -0.000136 0.000429
3 C 1.393592 1.082325 -0.055510 -0.000025 0.000022 -0.000070
4 C 0.241559 -1.290374 -0.069412 -0.000004 -0.000015 -0.000072
5 C -2.368129 -1.450770 0.013856 -0.000007 -0.000005 0.000034
6 C -3.868094 0.705393 0.078183 0.000010 -0.000014 -0.000058
7 Cl -3.815696 -4.433024 0.029706 0.000003 0.000016 -0.000010
8 C 4.226605 1.140576 -0.153748 0.000025 -0.000053 0.000036
9 O 5.479096 -0.591163 -0.911252 -0.000017 0.000028 -0.000009
10 O 5.372941 3.283679 0.670601 0.000006 0.000011 0.000041
11 H -3.864836 4.749050 0.074023 0.000006 -0.000002 0.000054
12 H 0.751332 5.119130 -0.092904 0.000038 0.000123 -0.000277
13 H 1.401933 -2.965118 -0.147579 0.000000 0.000000 0.000000
14 H -5.900456 0.535277 0.132487 0.000000 0.000000 0.000000
15 H 4.167235 4.413769 1.433572 0.000000 0.000000 0.000000
atom: 13 xyz: 1(+) wall time: 16639.9 date: Mon Apr 1 16:29:28 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.89183E-07
Largest S eigenvalue : 7.57869E-06
Time after variat. SCF: 16643.4
Time prior to 1st pass: 16643.5
Total DFT energy = -880.581558621517
One electron energy = -2296.681878858481
Coulomb energy = 951.695860602942
Exchange-Corr. energy = -85.325341398857
Nuclear repulsion energy = 549.729801032878
Numeric. integr. density = 80.000005643236
Total iterative time = 71.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.713574 3.062217 0.056465 -0.000000 -0.000005 -0.000056
2 C -0.095154 3.259389 -0.002421 -0.000027 -0.000026 0.000079
3 C 1.393592 1.082325 -0.055510 0.000105 -0.000074 -0.000053
4 C 0.241559 -1.290374 -0.069412 -0.001474 0.001303 0.000044
5 C -2.368129 -1.450770 0.013856 -0.000157 0.000236 0.000038
6 C -3.868094 0.705393 0.078183 -0.000045 0.000004 0.000015
7 Cl -3.815696 -4.433024 0.029706 0.000016 0.000018 -0.000020
8 C 4.226605 1.140576 -0.153748 0.000025 -0.000070 -0.000004
9 O 5.479096 -0.591163 -0.911252 -0.000019 0.000020 -0.000011
10 O 5.372941 3.283679 0.670601 0.000002 0.000024 0.000044
11 H -3.864836 4.749050 0.074023 0.000011 -0.000017 0.000015
12 H 0.751332 5.119130 -0.082904 -0.000000 -0.000019 -0.000027
13 H 1.411933 -2.965118 -0.147579 0.001548 -0.001419 -0.000048
14 H -5.900456 0.535277 0.132487 0.000000 0.000000 0.000000
15 H 4.167235 4.413769 1.433572 0.000000 0.000000 0.000000
atom: 13 xyz: 1(-) wall time: 16803.2 date: Mon Apr 1 16:32:11 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.91237E-07
Largest S eigenvalue : 7.56915E-06
Time after variat. SCF: 16806.7
Time prior to 1st pass: 16806.8
Total DFT energy = -880.581558557577
One electron energy = -2296.731100446324
Coulomb energy = 951.718690249297
Exchange-Corr. energy = -85.327650027112
Nuclear repulsion energy = 549.758501666563
Numeric. integr. density = 80.000005726443
Total iterative time = 70.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.713574 3.062217 0.056465 -0.000004 0.000021 -0.000054
2 C -0.095154 3.259389 -0.002421 0.000040 0.000020 0.000071
3 C 1.393592 1.082325 -0.055510 -0.000143 0.000100 -0.000047
4 C 0.241559 -1.290374 -0.069412 0.001492 -0.001353 -0.000067
5 C -2.368129 -1.450770 0.013856 0.000136 -0.000257 0.000016
6 C -3.868094 0.705393 0.078183 0.000059 -0.000021 0.000007
7 Cl -3.815696 -4.433024 0.029706 -0.000010 0.000014 -0.000016
8 C 4.226605 1.140576 -0.153748 0.000004 -0.000011 0.000017
9 O 5.479096 -0.591163 -0.911252 0.000002 0.000016 -0.000004
10 O 5.372941 3.283679 0.670601 -0.000007 -0.000013 0.000026
11 H -3.864836 4.749050 0.074023 -0.000005 0.000008 0.000016
12 H 0.751332 5.119130 -0.082904 -0.000008 0.000016 -0.000028
13 H 1.391933 -2.965118 -0.147579 -0.001564 0.001458 0.000083
14 H -5.900456 0.535277 0.132487 0.000000 0.000000 0.000000
15 H 4.167235 4.413769 1.433572 0.000000 0.000000 0.000000
atom: 13 xyz: 2(+) wall time: 16956.1 date: Mon Apr 1 16:34:44 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.91889E-07
Largest S eigenvalue : 7.57539E-06
Time after variat. SCF: 16959.6
Time prior to 1st pass: 16959.7
Total DFT energy = -880.581552443156
One electron energy = -2296.748782303902
Coulomb energy = 951.727281632809
Exchange-Corr. energy = -85.328108175619
Nuclear repulsion energy = 549.768056403556
Numeric. integr. density = 80.000005637955
Total iterative time = 71.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.713574 3.062217 0.056465 -0.000012 0.000023 -0.000053
2 C -0.095154 3.259389 -0.002421 0.000006 -0.000051 0.000072
3 C 1.393592 1.082325 -0.055510 0.000137 -0.000198 -0.000063
4 C 0.241559 -1.290374 -0.069412 0.001371 -0.002549 -0.000104
5 C -2.368129 -1.450770 0.013856 -0.000021 0.000037 0.000028
6 C -3.868094 0.705393 0.078183 -0.000013 -0.000033 0.000010
7 Cl -3.815696 -4.433024 0.029706 -0.000004 0.000035 -0.000017
8 C 4.226605 1.140576 -0.153748 0.000034 -0.000083 -0.000011
9 O 5.479096 -0.591163 -0.911252 -0.000016 0.000057 0.000002
10 O 5.372941 3.283679 0.670601 -0.000001 0.000016 0.000038
11 H -3.864836 4.749050 0.074023 -0.000010 0.000016 0.000016
12 H 0.751332 5.119130 -0.082904 0.000006 0.000002 -0.000028
13 H 1.401933 -2.955118 -0.147579 -0.001471 0.002708 0.000125
14 H -5.900456 0.535277 0.132487 0.000000 0.000000 0.000000
15 H 4.167235 4.413769 1.433572 0.000000 0.000000 0.000000
atom: 13 xyz: 2(-) wall time: 17115.3 date: Mon Apr 1 16:37:23 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.88536E-07
Largest S eigenvalue : 7.57248E-06
Time after variat. SCF: 17120.2
Time prior to 1st pass: 17120.3
Total DFT energy = -880.581552861093
One electron energy = -2296.664292286176
Coulomb energy = 951.687328161237
Exchange-Corr. energy = -85.324893319090
Nuclear repulsion energy = 549.720304582935
Numeric. integr. density = 80.000005751813
Total iterative time = 71.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.713574 3.062217 0.056465 0.000008 -0.000007 -0.000056
2 C -0.095154 3.259389 -0.002421 0.000007 0.000045 0.000079
3 C 1.393592 1.082325 -0.055510 -0.000174 0.000223 -0.000037
4 C 0.241559 -1.290374 -0.069412 -0.001309 0.002474 0.000079
5 C -2.368129 -1.450770 0.013856 -0.000005 -0.000054 0.000027
6 C -3.868094 0.705393 0.078183 0.000025 0.000017 0.000011
7 Cl -3.815696 -4.433024 0.029706 0.000010 -0.000003 -0.000019
8 C 4.226605 1.140576 -0.153748 -0.000005 0.000002 0.000024
9 O 5.479096 -0.591163 -0.911252 0.000001 -0.000022 -0.000017
10 O 5.372941 3.283679 0.670601 -0.000005 -0.000005 0.000032
11 H -3.864836 4.749050 0.074023 0.000017 -0.000024 0.000015
12 H 0.751332 5.119130 -0.082904 -0.000014 -0.000005 -0.000027
13 H 1.401933 -2.975118 -0.147579 0.001414 -0.002645 -0.000088
14 H -5.900456 0.535277 0.132487 0.000000 0.000000 0.000000
15 H 4.167235 4.413769 1.433572 0.000000 0.000000 0.000000
atom: 13 xyz: 3(+) wall time: 17270.5 date: Mon Apr 1 16:39:58 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.90691E-07
Largest S eigenvalue : 7.57659E-06
Time after variat. SCF: 17274.0
Time prior to 1st pass: 17274.1
Total DFT energy = -880.581565429281
One electron energy = -2296.707736609370
Coulomb energy = 951.707967352204
Exchange-Corr. energy = -85.326593320840
Nuclear repulsion energy = 549.744797148725
Numeric. integr. density = 80.000005673340
Total iterative time = 71.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.713574 3.062217 0.056465 -0.000005 0.000010 -0.000065
2 C -0.095154 3.259389 -0.002421 0.000012 -0.000002 0.000134
3 C 1.393592 1.082325 -0.055510 -0.000029 0.000001 -0.000008
4 C 0.241559 -1.290374 -0.069412 0.000063 -0.000098 -0.000400
5 C -2.368129 -1.450770 0.013856 0.000004 -0.000014 0.000069
6 C -3.868094 0.705393 0.078183 0.000010 -0.000015 0.000071
7 Cl -3.815696 -4.433024 0.029706 0.000000 0.000017 -0.000045
8 C 4.226605 1.140576 -0.153748 0.000018 -0.000026 -0.000026
9 O 5.479096 -0.591163 -0.911252 -0.000002 0.000013 -0.000011
10 O 5.372941 3.283679 0.670601 -0.000009 -0.000009 0.000034
11 H -3.864836 4.749050 0.074023 0.000001 -0.000001 0.000009
12 H 0.751332 5.119130 -0.082904 -0.000003 0.000001 -0.000023
13 H 1.401933 -2.965118 -0.137579 -0.000069 0.000111 0.000283
14 H -5.900456 0.535277 0.132487 0.000000 0.000000 0.000000
15 H 4.167235 4.413769 1.433572 0.000000 0.000000 0.000000
atom: 13 xyz: 3(-) wall time: 17424.7 date: Mon Apr 1 16:42:33 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.89798E-07
Largest S eigenvalue : 7.57139E-06
Time after variat. SCF: 17428.3
Time prior to 1st pass: 17428.3
Total DFT energy = -880.581565769025
One electron energy = -2296.705007762456
Coulomb energy = 951.706474817874
Exchange-Corr. energy = -85.326388681985
Nuclear repulsion energy = 549.743355857542
Numeric. integr. density = 80.000005675292
Total iterative time = 73.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.713574 3.062217 0.056465 0.000001 0.000006 -0.000044
2 C -0.095154 3.259389 -0.002421 0.000001 -0.000003 0.000016
3 C 1.393592 1.082325 -0.055510 -0.000008 0.000025 -0.000092
4 C 0.241559 -1.290374 -0.069412 -0.000060 0.000087 0.000379
5 C -2.368129 -1.450770 0.013856 -0.000027 -0.000006 -0.000014
6 C -3.868094 0.705393 0.078183 0.000003 -0.000001 -0.000049
7 Cl -3.815696 -4.433024 0.029706 0.000006 0.000015 0.000010
8 C 4.226605 1.140576 -0.153748 0.000013 -0.000056 0.000039
9 O 5.479096 -0.591163 -0.911252 -0.000016 0.000023 -0.000003
10 O 5.372941 3.283679 0.670601 0.000004 0.000020 0.000037
11 H -3.864836 4.749050 0.074023 0.000005 -0.000007 0.000022
12 H 0.751332 5.119130 -0.082904 -0.000005 -0.000003 -0.000032
13 H 1.401933 -2.965118 -0.157579 0.000069 -0.000112 -0.000252
14 H -5.900456 0.535277 0.132487 0.000000 0.000000 0.000000
15 H 4.167235 4.413769 1.433572 0.000000 0.000000 0.000000
atom: 14 xyz: 1(+) wall time: 17588.8 date: Mon Apr 1 16:45:17 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.91824E-07
Largest S eigenvalue : 7.57381E-06
Time after variat. SCF: 17592.4
Time prior to 1st pass: 17592.4
Total DFT energy = -880.581547405976
One electron energy = -2296.761541514032
Coulomb energy = 951.735416206880
Exchange-Corr. energy = -85.328421371184
Nuclear repulsion energy = 549.772999272360
Numeric. integr. density = 80.000005692195
Total iterative time = 73.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.713574 3.062217 0.056465 -0.000107 -0.000007 -0.000049
2 C -0.095154 3.259389 -0.002421 -0.000019 0.000004 0.000082
3 C 1.393592 1.082325 -0.055510 0.000001 0.000021 -0.000052
4 C 0.241559 -1.290374 -0.069412 -0.000037 -0.000010 -0.000012
5 C -2.368129 -1.450770 0.013856 -0.000179 -0.000031 0.000032
6 C -3.868094 0.705393 0.078183 -0.003428 -0.000231 0.000093
7 Cl -3.815696 -4.433024 0.029706 0.000025 0.000020 -0.000019
8 C 4.226605 1.140576 -0.153748 0.000041 -0.000025 0.000008
9 O 5.479096 -0.591163 -0.911252 0.000005 -0.000003 -0.000015
10 O 5.372941 3.283679 0.670601 0.000002 0.000004 0.000034
11 H -3.864836 4.749050 0.074023 0.000017 -0.000013 0.000014
12 H 0.751332 5.119130 -0.082904 0.000001 0.000014 -0.000028
13 H 1.401933 -2.965118 -0.147579 0.000004 -0.000011 0.000016
14 H -5.890456 0.535277 0.132487 0.003674 0.000245 -0.000090
15 H 4.167235 4.413769 1.433572 0.000000 0.000000 0.000000
atom: 14 xyz: 1(-) wall time: 17739.7 date: Mon Apr 1 16:47:48 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.88609E-07
Largest S eigenvalue : 7.57409E-06
Time after variat. SCF: 17743.2
Time prior to 1st pass: 17743.3
Total DFT energy = -880.581547909031
One electron energy = -2296.651674701339
Coulomb energy = 951.679276433972
Exchange-Corr. energy = -85.324588914117
Nuclear repulsion energy = 549.715439272453
Numeric. integr. density = 80.000005690317
Total iterative time = 72.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.713574 3.062217 0.056465 0.000103 0.000022 -0.000061
2 C -0.095154 3.259389 -0.002421 0.000033 -0.000008 0.000068
3 C 1.393592 1.082325 -0.055510 -0.000037 0.000005 -0.000048
4 C 0.241559 -1.290374 -0.069412 0.000049 -0.000013 -0.000010
5 C -2.368129 -1.450770 0.013856 0.000155 0.000012 0.000023
6 C -3.868094 0.705393 0.078183 0.003332 0.000205 -0.000068
7 Cl -3.815696 -4.433024 0.029706 -0.000018 0.000013 -0.000017
8 C 4.226605 1.140576 -0.153748 -0.000012 -0.000055 0.000005
9 O 5.479096 -0.591163 -0.911252 -0.000021 0.000038 0.000000
10 O 5.372941 3.283679 0.670601 -0.000007 0.000008 0.000036
11 H -3.864836 4.749050 0.074023 -0.000011 0.000004 0.000017
12 H 0.751332 5.119130 -0.082904 -0.000009 -0.000017 -0.000027
13 H 1.401933 -2.965118 -0.147579 -0.000012 0.000019 0.000016
14 H -5.910456 0.535277 0.132487 -0.003555 -0.000240 0.000091
15 H 4.167235 4.413769 1.433572 0.000000 0.000000 0.000000
atom: 14 xyz: 2(+) wall time: 17899.3 date: Mon Apr 1 16:50:27 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.90184E-07
Largest S eigenvalue : 7.57368E-06
Time after variat. SCF: 17902.8
Time prior to 1st pass: 17902.9
Total DFT energy = -880.581563920175
One electron energy = -2296.702264674429
Coulomb energy = 951.706141260839
Exchange-Corr. energy = -85.326681983461
Nuclear repulsion energy = 549.741241476877
Numeric. integr. density = 80.000005789794
Total iterative time = 74.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.713574 3.062217 0.056465 -0.000290 0.000033 -0.000047
2 C -0.095154 3.259389 -0.002421 -0.000020 -0.000046 0.000076
3 C 1.393592 1.082325 -0.055510 -0.000016 0.000008 -0.000050
4 C 0.241559 -1.290374 -0.069412 0.000036 -0.000056 -0.000014
5 C -2.368129 -1.450770 0.013856 0.000239 0.000040 0.000021
6 C -3.868094 0.705393 0.078183 -0.000219 -0.000602 0.000016
7 Cl -3.815696 -4.433024 0.029706 0.000009 0.000027 -0.000018
8 C 4.226605 1.140576 -0.153748 0.000015 -0.000040 0.000007
9 O 5.479096 -0.591163 -0.911252 -0.000005 0.000017 -0.000008
10 O 5.372941 3.283679 0.670601 -0.000003 0.000008 0.000035
11 H -3.864836 4.749050 0.074023 0.000011 0.000002 0.000015
12 H 0.751332 5.119130 -0.082904 -0.000018 -0.000005 -0.000028
13 H 1.401933 -2.965118 -0.147579 0.000012 0.000003 0.000016
14 H -5.900456 0.545277 0.132487 0.000244 0.000596 -0.000002
15 H 4.167235 4.413769 1.433572 0.000000 0.000000 0.000000
atom: 14 xyz: 2(-) wall time: 18053.4 date: Mon Apr 1 16:53:01 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.90244E-07
Largest S eigenvalue : 7.57416E-06
Time after variat. SCF: 18057.0
Time prior to 1st pass: 18057.0
Total DFT energy = -880.581563834614
One electron energy = -2296.710557329171
Coulomb energy = 951.708321265703
Exchange-Corr. energy = -85.326300547036
Nuclear repulsion energy = 549.746972775889
Numeric. integr. density = 80.000005563105
Total iterative time = 72.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.713574 3.062217 0.056465 0.000284 -0.000018 -0.000062
2 C -0.095154 3.259389 -0.002421 0.000035 0.000041 0.000074
3 C 1.393592 1.082325 -0.055510 -0.000020 0.000018 -0.000050
4 C 0.241559 -1.290374 -0.069412 -0.000023 0.000033 -0.000008
5 C -2.368129 -1.450770 0.013856 -0.000265 -0.000059 0.000034
6 C -3.868094 0.705393 0.078183 0.000245 0.000589 0.000006
7 Cl -3.815696 -4.433024 0.029706 -0.000003 0.000006 -0.000018
8 C 4.226605 1.140576 -0.153748 0.000014 -0.000041 0.000006
9 O 5.479096 -0.591163 -0.911252 -0.000011 0.000019 -0.000006
10 O 5.372941 3.283679 0.670601 -0.000002 0.000004 0.000035
11 H -3.864836 4.749050 0.074023 -0.000004 -0.000011 0.000016
12 H 0.751332 5.119130 -0.082904 0.000010 0.000002 -0.000027
13 H 1.401933 -2.965118 -0.147579 -0.000020 0.000006 0.000017
14 H -5.900456 0.525277 0.132487 -0.000243 -0.000605 0.000007
15 H 4.167235 4.413769 1.433572 0.000000 0.000000 0.000000
atom: 14 xyz: 3(+) wall time: 18207.4 date: Mon Apr 1 16:55:35 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.90085E-07
Largest S eigenvalue : 7.57399E-06
Time after variat. SCF: 18210.9
Time prior to 1st pass: 18211.0
Total DFT energy = -880.581565648312
One electron energy = -2296.704788537388
Coulomb energy = 951.706404603201
Exchange-Corr. energy = -85.326439296602
Nuclear repulsion energy = 549.743257582478
Numeric. integr. density = 80.000005594515
Total iterative time = 76.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.713574 3.062217 0.056465 0.000004 0.000016 -0.000016
2 C -0.095154 3.259389 -0.002421 0.000014 -0.000007 0.000147
3 C 1.393592 1.082325 -0.055510 -0.000023 0.000013 -0.000057
4 C 0.241559 -1.290374 -0.069412 0.000015 -0.000010 0.000046
5 C -2.368129 -1.450770 0.013856 0.000004 -0.000019 0.000064
6 C -3.868094 0.705393 0.078183 0.000091 -0.000001 -0.000368
7 Cl -3.815696 -4.433024 0.029706 0.000001 0.000017 -0.000043
8 C 4.226605 1.140576 -0.153748 0.000015 -0.000046 -0.000004
9 O 5.479096 -0.591163 -0.911252 -0.000012 0.000022 -0.000004
10 O 5.372941 3.283679 0.670601 -0.000004 0.000007 0.000036
11 H -3.864836 4.749050 0.074023 0.000000 -0.000003 -0.000026
12 H 0.751332 5.119130 -0.082904 -0.000005 -0.000003 -0.000027
13 H 1.401933 -2.965118 -0.147579 -0.000006 0.000007 0.000016
14 H -5.900456 0.535277 0.142487 -0.000100 -0.000008 0.000258
15 H 4.167235 4.413769 1.433572 0.000000 0.000000 0.000000
atom: 14 xyz: 3(-) wall time: 18370.0 date: Mon Apr 1 16:58:18 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.90470E-07
Largest S eigenvalue : 7.57391E-06
Time after variat. SCF: 18373.6
Time prior to 1st pass: 18373.6
Total DFT energy = -880.581565696616
One electron energy = -2296.707955679060
Coulomb energy = 951.708026752314
Exchange-Corr. energy = -85.326543088032
Nuclear repulsion energy = 549.744906318161
Numeric. integr. density = 80.000005764806
Total iterative time = 74.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.713574 3.062217 0.056465 -0.000008 0.000000 -0.000093
2 C -0.095154 3.259389 -0.002421 -0.000000 0.000001 0.000003
3 C 1.393592 1.082325 -0.055510 -0.000014 0.000013 -0.000043
4 C 0.241559 -1.290374 -0.069412 -0.000002 -0.000014 -0.000069
5 C -2.368129 -1.450770 0.013856 -0.000027 -0.000001 -0.000009
6 C -3.868094 0.705393 0.078183 -0.000063 -0.000014 0.000389
7 Cl -3.815696 -4.433024 0.029706 0.000005 0.000015 0.000007
8 C 4.226605 1.140576 -0.153748 0.000016 -0.000041 0.000015
9 O 5.479096 -0.591163 -0.911252 -0.000007 0.000016 -0.000009
10 O 5.372941 3.283679 0.670601 0.000000 0.000007 0.000036
11 H -3.864836 4.749050 0.074023 0.000006 -0.000004 0.000057
12 H 0.751332 5.119130 -0.082904 -0.000002 0.000001 -0.000028
13 H 1.401933 -2.965118 -0.147579 -0.000002 0.000003 0.000017
14 H -5.900456 0.535277 0.122487 0.000095 0.000001 -0.000252
15 H 4.167235 4.413769 1.433572 0.000000 0.000000 0.000000
atom: 15 xyz: 1(+) wall time: 18530.6 date: Mon Apr 1 17:00:59 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.90281E-07
Largest S eigenvalue : 7.57344E-06
Time after variat. SCF: 18534.2
Time prior to 1st pass: 18534.2
Total DFT energy = -880.581554336299
One electron energy = -2296.720328863885
Coulomb energy = 951.715091731778
Exchange-Corr. energy = -85.328126029721
Nuclear repulsion energy = 549.751808825530
Numeric. integr. density = 80.000005718793
Total iterative time = 124.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.713574 3.062217 0.056465 -0.000010 0.000016 -0.000050
2 C -0.095154 3.259389 -0.002421 -0.000008 -0.000041 0.000076
3 C 1.393592 1.082325 -0.055510 -0.000039 -0.000010 -0.000058
4 C 0.241559 -1.290374 -0.069412 0.000009 -0.000003 -0.000013
5 C -2.368129 -1.450770 0.013856 -0.000014 -0.000014 0.000028
6 C -3.868094 0.705393 0.078183 0.000009 -0.000002 0.000010
7 Cl -3.815696 -4.433024 0.029706 0.000005 0.000020 -0.000018
8 C 4.226605 1.140576 -0.153748 0.000177 -0.000113 -0.000065
9 O 5.479096 -0.591163 -0.911252 0.000002 -0.000062 -0.000031
10 O 5.372941 3.283679 0.670601 -0.002621 0.002114 0.001512
11 H -3.864836 4.749050 0.074023 0.000003 -0.000005 0.000016
12 H 0.751332 5.119130 -0.082904 -0.000021 0.000019 -0.000045
13 H 1.401933 -2.965118 -0.147579 -0.000001 0.000006 0.000015
14 H -5.900456 0.535277 0.132487 0.000006 -0.000002 0.000002
15 H 4.177235 4.413769 1.433572 0.002506 -0.001925 -0.001378
atom: 15 xyz: 1(-) wall time: 18733.4 date: Mon Apr 1 17:04:21 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.90139E-07
Largest S eigenvalue : 7.57446E-06
Time after variat. SCF: 18736.9
Time prior to 1st pass: 18737.0
Total DFT energy = -880.581554692247
One electron energy = -2296.692643980996
Coulomb energy = 951.699459217094
Exchange-Corr. energy = -85.324876722733
Nuclear repulsion energy = 549.736506794387
Numeric. integr. density = 80.000005691571
Total iterative time = 123.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.713574 3.062217 0.056465 0.000008 -0.000001 -0.000060
2 C -0.095154 3.259389 -0.002421 0.000021 0.000036 0.000074
3 C 1.393592 1.082325 -0.055510 0.000002 0.000038 -0.000041
4 C 0.241559 -1.290374 -0.069412 0.000004 -0.000020 -0.000009
5 C -2.368129 -1.450770 0.013856 -0.000010 -0.000005 0.000027
6 C -3.868094 0.705393 0.078183 0.000005 -0.000013 0.000013
7 Cl -3.815696 -4.433024 0.029706 0.000001 0.000011 -0.000018
8 C 4.226605 1.140576 -0.153748 -0.000148 0.000031 0.000077
9 O 5.479096 -0.591163 -0.911252 -0.000018 0.000097 0.000017
10 O 5.372941 3.283679 0.670601 0.002586 -0.002043 -0.001401
11 H -3.864836 4.749050 0.074023 0.000004 -0.000004 0.000015
12 H 0.751332 5.119130 -0.082904 0.000016 -0.000024 -0.000009
13 H 1.401933 -2.965118 -0.147579 -0.000006 0.000003 0.000017
14 H -5.900456 0.535277 0.132487 0.000005 -0.000004 0.000003
15 H 4.157235 4.413769 1.433572 -0.002470 0.001897 0.001295
atom: 15 xyz: 2(+) wall time: 18942.5 date: Mon Apr 1 17:07:50 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.90521E-07
Largest S eigenvalue : 7.57964E-06
Time after variat. SCF: 18946.0
Time prior to 1st pass: 18946.1
Total DFT energy = -880.581555169781
One electron energy = -2296.658961156264
Coulomb energy = 951.684957775657
Exchange-Corr. energy = -85.324783785635
Nuclear repulsion energy = 549.717231996462
Numeric. integr. density = 80.000005277473
Total iterative time = 124.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.713574 3.062217 0.056465 -0.000009 0.000001 -0.000052
2 C -0.095154 3.259389 -0.002421 0.000015 0.000025 0.000074
3 C 1.393592 1.082325 -0.055510 -0.000020 0.000023 -0.000039
4 C 0.241559 -1.290374 -0.069412 0.000005 -0.000024 -0.000006
5 C -2.368129 -1.450770 0.013856 -0.000006 -0.000017 0.000025
6 C -3.868094 0.705393 0.078183 0.000007 -0.000001 0.000011
7 Cl -3.815696 -4.433024 0.029706 0.000005 0.000020 -0.000018
8 C 4.226605 1.140576 -0.153748 0.000319 -0.000316 -0.000137
9 O 5.479096 -0.591163 -0.911252 -0.000062 -0.000034 -0.000053
10 O 5.372941 3.283679 0.670601 0.001613 -0.002015 -0.001205
11 H -3.864836 4.749050 0.074023 0.000005 -0.000004 0.000015
12 H 0.751332 5.119130 -0.082904 0.000005 0.000001 -0.000024
13 H 1.401933 -2.965118 -0.147579 -0.000003 0.000005 0.000017
14 H -5.900456 0.535277 0.132487 0.000006 -0.000003 0.000002
15 H 4.167235 4.423769 1.433572 -0.001879 0.002340 0.001391
atom: 15 xyz: 2(-) wall time: 19149.7 date: Mon Apr 1 17:11:18 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.89895E-07
Largest S eigenvalue : 7.56811E-06
Time after variat. SCF: 19153.9
Time prior to 1st pass: 19153.9
Total DFT energy = -880.581555371615
One electron energy = -2296.754023660162
Coulomb energy = 951.729604077961
Exchange-Corr. energy = -85.328218165253
Nuclear repulsion energy = 549.771082375839
Numeric. integr. density = 80.000006147204
Total iterative time = 123.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.713574 3.062217 0.056465 0.000006 0.000015 -0.000058
2 C -0.095154 3.259389 -0.002421 -0.000002 -0.000031 0.000076
3 C 1.393592 1.082325 -0.055510 -0.000017 0.000005 -0.000061
4 C 0.241559 -1.290374 -0.069412 0.000008 0.000002 -0.000016
5 C -2.368129 -1.450770 0.013856 -0.000018 -0.000002 0.000030
6 C -3.868094 0.705393 0.078183 0.000006 -0.000015 0.000011
7 Cl -3.815696 -4.433024 0.029706 0.000001 0.000012 -0.000018
8 C 4.226605 1.140576 -0.153748 -0.000292 0.000243 0.000155
9 O 5.479096 -0.591163 -0.911252 0.000046 0.000069 0.000039
10 O 5.372941 3.283679 0.670601 -0.001667 0.002043 0.001307
11 H -3.864836 4.749050 0.074023 0.000002 -0.000004 0.000016
12 H 0.751332 5.119130 -0.082904 -0.000013 -0.000004 -0.000031
13 H 1.401933 -2.965118 -0.147579 -0.000005 0.000004 0.000016
14 H -5.900456 0.535277 0.132487 0.000005 -0.000003 0.000003
15 H 4.167235 4.403769 1.433572 0.001940 -0.002334 -0.001470
atom: 15 xyz: 3(+) wall time: 19356.3 date: Mon Apr 1 17:14:44 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.89907E-07
Largest S eigenvalue : 7.56799E-06
Time after variat. SCF: 19359.8
Time prior to 1st pass: 19359.9
Total DFT energy = -880.581561601198
One electron energy = -2296.679864159845
Coulomb energy = 951.696020135972
Exchange-Corr. energy = -85.325706088683
Nuclear repulsion energy = 549.727988511359
Numeric. integr. density = 80.000005918246
Total iterative time = 72.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.713574 3.062217 0.056465 -0.000004 0.000017 -0.000056
2 C -0.095154 3.259389 -0.002421 0.000011 -0.000025 0.000073
3 C 1.393592 1.082325 -0.055510 -0.000025 0.000025 -0.000051
4 C 0.241559 -1.290374 -0.069412 0.000010 -0.000015 -0.000009
5 C -2.368129 -1.450770 0.013856 -0.000007 -0.000007 0.000028
6 C -3.868094 0.705393 0.078183 0.000011 -0.000014 0.000011
7 Cl -3.815696 -4.433024 0.029706 0.000005 0.000020 -0.000018
8 C 4.226605 1.140576 -0.153748 0.000155 -0.000144 -0.000125
9 O 5.479096 -0.591163 -0.911252 -0.000042 -0.000009 0.000048
10 O 5.372941 3.283679 0.670601 0.001217 -0.001303 -0.000909
11 H -3.864836 4.749050 0.074023 0.000001 -0.000000 0.000016
12 H 0.751332 5.119130 -0.082904 -0.000018 0.000017 -0.000022
13 H 1.401933 -2.965118 -0.147579 -0.000006 0.000010 0.000016
14 H -5.900456 0.535277 0.132487 0.000004 -0.000002 0.000003
15 H 4.167235 4.413769 1.443572 -0.001312 0.001431 0.000995
atom: 15 xyz: 3(-) wall time: 19503.3 date: Mon Apr 1 17:17:11 2019
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.90511E-07
Largest S eigenvalue : 7.57984E-06
Time after variat. SCF: 19506.8
Time prior to 1st pass: 19506.9
Total DFT energy = -880.581561247870
One electron energy = -2296.732966128026
Coulomb energy = 951.718495805922
Exchange-Corr. energy = -85.327289106718
Nuclear repulsion energy = 549.760198180952
Numeric. integr. density = 80.000005464005
Total iterative time = 72.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -2.713574 3.062217 0.056465 0.000001 -0.000001 -0.000053
2 C -0.095154 3.259389 -0.002421 0.000001 0.000019 0.000077
3 C 1.393592 1.082325 -0.055510 -0.000012 0.000003 -0.000048
4 C 0.241559 -1.290374 -0.069412 0.000003 -0.000008 -0.000013
5 C -2.368129 -1.450770 0.013856 -0.000018 -0.000012 0.000027
6 C -3.868094 0.705393 0.078183 0.000002 -0.000001 0.000010
7 Cl -3.815696 -4.433024 0.029706 0.000001 0.000012 -0.000018
8 C 4.226605 1.140576 -0.153748 -0.000126 0.000066 0.000138
9 O 5.479096 -0.591163 -0.911252 0.000027 0.000043 -0.000063
10 O 5.372941 3.283679 0.670601 -0.001234 0.001327 0.000966
11 H -3.864836 4.749050 0.074023 0.000005 -0.000008 0.000015
12 H 0.751332 5.119130 -0.082904 0.000010 -0.000019 -0.000033
13 H 1.401933 -2.965118 -0.147579 -0.000001 -0.000002 0.000016
14 H -5.900456 0.535277 0.132487 0.000006 -0.000004 0.000002
15 H 4.167235 4.413769 1.423572 0.001336 -0.001415 -0.001023
finite difference hessian delta = 1.00000000000000002E-002
1 2 3 4 5 6 7 8
1 0.6824 -0.0365 -0.0131 -0.3278 -0.0480 0.0052 -0.0415 0.0687
2 -0.0365 0.7186 -0.0011 0.0196 -0.1321 -0.0003 0.0216 0.0371
3 -0.0131 -0.0011 0.1356 0.0055 0.0017 -0.0639 0.0017 -0.0025
4 -0.3278 0.0196 0.0055 0.6692 0.0316 -0.0146 -0.1809 0.0571
5 -0.0480 -0.1321 0.0017 0.0316 0.7149 -0.0070 0.1085 -0.2577
6 0.0052 -0.0003 -0.0639 -0.0146 -0.0070 0.1348 0.0016 -0.0005
7 -0.0415 0.0216 0.0017 -0.1809 0.1085 0.0016 0.6098 -0.0101
8 0.0687 0.0371 -0.0025 0.0571 -0.2577 -0.0005 -0.0101 0.6832
9 0.0032 0.0011 0.0079 0.0010 -0.0047 -0.0628 -0.0114 0.0237
10 -0.0457 -0.0282 0.0005 0.0601 -0.0137 -0.0027 -0.1530 -0.0400
11 -0.0311 -0.0198 0.0004 0.0282 -0.0574 -0.0016 -0.0971 -0.2807
12 0.0003 0.0008 -0.0038 -0.0009 -0.0010 0.0081 0.0025 -0.0036
13 0.0660 0.0353 -0.0007 -0.0575 0.0279 0.0022 -0.0224 -0.0824
14 -0.0243 -0.0655 0.0003 0.0230 -0.0073 -0.0000 -0.0253 0.0238
15 -0.0020 -0.0024 0.0068 0.0011 -0.0006 -0.0052 0.0006 0.0023
16 -0.1746 -0.1168 0.0026 -0.0241 -0.0306 0.0014 0.0007 0.0056
17 -0.0459 -0.2936 0.0013 -0.0804 0.0221 0.0023 0.0059 -0.0625
18 0.0015 0.0024 -0.0623 0.0014 0.0003 0.0075 -0.0001 -0.0012
19 -0.0035 -0.0008 0.0004 0.0010 -0.0013 -0.0000 -0.0038 0.0025
20 0.0033 -0.0025 0.0002 -0.0025 -0.0009 0.0001 -0.0013 -0.0003
21 0.0002 -0.0001 0.0047 -0.0001 0.0000 -0.0009 0.0004 0.0001
22 0.0053 0.0023 -0.0002 -0.0194 0.0135 0.0019 -0.1682 -0.0073
23 0.0066 -0.0051 -0.0006 0.0239 0.0114 -0.0020 -0.0169 -0.0999
24 0.0011 0.0002 0.0075 -0.0009 -0.0006 -0.0009 -0.0034 0.0032
25 -0.0028 0.0014 -0.0010 -0.0048 -0.0075 0.0007 -0.0388 0.0418
26 0.0002 0.0003 0.0009 -0.0000 0.0023 0.0007 0.0270 -0.0016
27 -0.0012 -0.0005 -0.0009 0.0019 0.0019 0.0030 0.0121 -0.0113
28 0.0004 -0.0001 0.0004 -0.0014 -0.0012 -0.0003 -0.0202 -0.0373
29 -0.0037 0.0014 0.0008 0.0003 -0.0057 0.0008 -0.0174 -0.0091
30 -0.0015 -0.0007 0.0001 -0.0005 0.0009 0.0007 -0.0056 -0.0083
31 -0.1476 0.1285 0.0020 -0.0146 0.0281 0.0003 -0.0053 0.0005
32 0.1289 -0.2484 -0.0018 -0.0004 0.0045 -0.0002 -0.0015 -0.0017
33 0.0025 -0.0013 -0.0370 0.0005 -0.0003 0.0031 0.0003 -0.0001
34 -0.0103 -0.0315 0.0011 -0.1056 -0.0995 0.0048 0.0124 0.0133
35 -0.0020 -0.0001 0.0003 -0.1018 -0.2839 0.0099 -0.0124 -0.0207
36 0.0009 0.0002 0.0033 0.0051 0.0127 -0.0353 0.0006 -0.0008
37 0.0002 -0.0013 -0.0001 -0.0034 -0.0023 0.0004 0.0124 -0.0087
38 -0.0010 0.0015 0.0001 -0.0001 -0.0048 -0.0004 0.0155 -0.0211
39 -0.0003 0.0002 -0.0010 0.0006 0.0001 0.0059 -0.0011 -0.0012
40 -0.0105 -0.0015 0.0006 -0.0026 0.0006 0.0007 0.0019 0.0008
41 -0.0287 0.0026 0.0007 -0.0027 -0.0044 0.0001 0.0002 -0.0005
42 0.0006 0.0008 0.0039 0.0007 -0.0004 0.0072 -0.0004 0.0000
43 -0.0009 0.0008 0.0005 -0.0015 -0.0038 0.0001 -0.0021 -0.0024
44 -0.0008 -0.0007 0.0003 0.0009 0.0028 -0.0001 -0.0001 0.0009
45 -0.0002 0.0009 -0.0002 0.0005 -0.0022 -0.0002 -0.0006 0.0011
9 10 11 12 13 14 15 16
1 0.0032 -0.0457 -0.0311 0.0003 0.0660 -0.0243 -0.0020 -0.1746
2 0.0011 -0.0282 -0.0198 0.0008 0.0353 -0.0655 -0.0024 -0.1168
3 0.0079 0.0005 0.0004 -0.0038 -0.0007 0.0003 0.0068 0.0026
4 0.0010 0.0601 0.0282 -0.0009 -0.0575 0.0230 0.0011 -0.0241
5 -0.0047 -0.0137 -0.0574 -0.0010 0.0279 -0.0073 -0.0006 -0.0306
6 -0.0628 -0.0027 -0.0016 0.0081 0.0022 -0.0000 -0.0052 0.0014
7 -0.0114 -0.1530 -0.0971 0.0025 -0.0224 -0.0253 0.0006 0.0007
8 0.0237 -0.0400 -0.2807 -0.0036 -0.0824 0.0238 0.0023 0.0056
9 0.1505 0.0052 -0.0023 -0.0648 -0.0020 0.0021 0.0063 -0.0003
10 0.0052 0.6986 -0.0489 -0.0203 -0.3285 -0.0328 0.0090 -0.0386
11 -0.0023 -0.0489 0.7111 0.0123 0.0326 -0.1200 -0.0009 0.0207
12 -0.0648 -0.0203 0.0123 0.1379 0.0103 -0.0006 -0.0657 0.0013
13 -0.0020 -0.3285 0.0326 0.0103 0.6222 -0.0570 -0.0173 -0.1986
14 0.0021 -0.0328 -0.1200 -0.0006 -0.0570 0.5325 0.0055 0.1345
15 0.0063 0.0090 -0.0009 -0.0657 -0.0173 0.0055 0.1266 0.0049
16 -0.0003 -0.0386 0.0207 0.0013 -0.1986 0.1345 0.0049 0.7527
17 -0.0022 0.0672 0.0402 -0.0009 0.0667 -0.2375 -0.0038 0.0157
18 -0.0049 0.0012 -0.0011 0.0078 0.0055 -0.0052 -0.0650 -0.0176
19 0.0003 -0.0212 -0.0396 0.0004 -0.0603 -0.0400 0.0006 0.0080
20 -0.0004 -0.0184 -0.0216 0.0002 -0.0410 -0.1273 0.0003 -0.0185
21 0.0050 0.0003 0.0009 0.0047 0.0007 0.0003 -0.0242 -0.0003
22 -0.0000 -0.0238 -0.0183 -0.0007 0.0032 -0.0054 0.0003 0.0011
23 -0.0002 -0.0278 0.0071 0.0010 -0.0056 -0.0045 0.0002 0.0007
24 -0.0792 0.0026 0.0024 0.0021 -0.0010 -0.0005 0.0080 0.0005
25 0.0183 0.0000 0.0038 0.0013 0.0009 0.0020 -0.0006 -0.0011
26 -0.0098 -0.0056 -0.0065 0.0003 0.0019 0.0008 0.0003 -0.0000
27 0.0158 -0.0009 -0.0037 0.0004 0.0004 -0.0017 -0.0007 -0.0006
28 -0.0121 -0.0063 0.0039 -0.0004 -0.0005 -0.0000 0.0007 -0.0006
29 -0.0090 -0.0024 -0.0001 -0.0004 0.0007 0.0006 0.0006 -0.0001
30 0.0131 -0.0025 -0.0011 0.0015 0.0000 -0.0006 -0.0009 -0.0001
31 0.0002 0.0002 -0.0011 -0.0003 -0.0030 -0.0028 0.0002 0.0115
32 -0.0003 -0.0010 0.0009 0.0004 0.0012 -0.0026 0.0000 0.0175
33 0.0067 0.0004 0.0004 -0.0010 -0.0001 0.0000 0.0072 -0.0003
34 -0.0008 -0.0034 0.0025 0.0006 -0.0002 0.0022 -0.0001 -0.0053
35 0.0004 0.0007 -0.0047 0.0002 0.0026 0.0030 -0.0001 0.0007
36 0.0020 0.0010 0.0003 0.0061 -0.0005 -0.0005 -0.0007 -0.0003
37 -0.0003 -0.1483 0.1328 0.0056 -0.0147 0.0246 0.0011 -0.0052
38 -0.0013 0.1340 -0.2512 -0.0091 -0.0008 0.0045 0.0001 -0.0019
39 0.0042 0.0062 -0.0092 -0.0390 0.0015 -0.0004 0.0041 0.0003
40 -0.0002 -0.0043 0.0001 -0.0001 -0.0167 -0.0021 0.0005 -0.3380
41 0.0000 0.0029 -0.0045 -0.0003 0.0252 0.0050 -0.0006 -0.0232
42 -0.0007 0.0009 0.0002 0.0057 0.0015 -0.0009 0.0036 0.0077
43 -0.0009 0.0002 0.0008 -0.0002 -0.0002 -0.0004 0.0000 0.0002
44 0.0011 -0.0001 -0.0013 0.0005 0.0006 -0.0007 -0.0002 0.0001
45 -0.0002 0.0003 -0.0003 0.0002 0.0006 0.0003 0.0001 0.0004
17 18 19 20 21 22 23 24
1 -0.0459 0.0015 -0.0035 0.0033 0.0002 0.0053 0.0066 0.0011
2 -0.2936 0.0024 -0.0008 -0.0025 -0.0001 0.0023 -0.0051 0.0002
3 0.0013 -0.0623 0.0004 0.0002 0.0047 -0.0002 -0.0006 0.0075
4 -0.0804 0.0014 0.0010 -0.0025 -0.0001 -0.0194 0.0239 -0.0009
5 0.0221 0.0003 -0.0013 -0.0009 0.0000 0.0135 0.0114 -0.0006
6 0.0023 0.0075 -0.0000 0.0001 -0.0009 0.0019 -0.0020 -0.0009
7 0.0059 -0.0001 -0.0038 -0.0013 0.0004 -0.1682 -0.0169 -0.0034
8 -0.0625 -0.0012 0.0025 -0.0003 0.0001 -0.0073 -0.0999 0.0032
9 -0.0022 -0.0049 0.0003 -0.0004 0.0050 -0.0000 -0.0002 -0.0792
10 0.0672 0.0012 -0.0212 -0.0184 0.0003 -0.0238 -0.0278 0.0026
11 0.0402 -0.0011 -0.0396 -0.0216 0.0009 -0.0183 0.0071 0.0024
12 -0.0009 0.0078 0.0004 0.0002 0.0047 -0.0007 0.0010 0.0021
13 0.0667 0.0055 -0.0603 -0.0410 0.0007 0.0032 -0.0056 -0.0010
14 -0.2375 -0.0052 -0.0400 -0.1273 0.0003 -0.0054 -0.0045 -0.0005
15 -0.0038 -0.0650 0.0006 0.0003 -0.0242 0.0003 0.0002 0.0080
16 0.0157 -0.0176 0.0080 -0.0185 -0.0003 0.0011 0.0007 0.0005
17 0.6529 0.0022 0.0005 -0.0471 -0.0006 0.0002 -0.0043 -0.0006
18 0.0022 0.1347 0.0000 0.0002 0.0046 -0.0001 0.0002 -0.0012
19 0.0005 0.0000 0.0735 0.0746 -0.0011 0.0016 -0.0016 -0.0002
20 -0.0471 0.0002 0.0746 0.1911 -0.0006 0.0029 -0.0017 -0.0005
21 -0.0006 0.0046 -0.0011 -0.0006 0.0120 -0.0001 -0.0000 0.0001
22 0.0002 -0.0001 0.0016 0.0029 -0.0001 0.6717 -0.1945 -0.1048
23 -0.0043 0.0002 -0.0016 -0.0017 -0.0000 -0.1945 0.7493 0.2178
24 -0.0006 -0.0012 -0.0002 -0.0005 0.0001 -0.1048 0.2178 0.2975
25 0.0016 0.0001 -0.0008 -0.0015 0.0001 -0.3180 0.2685 0.1214
26 0.0006 -0.0002 0.0005 0.0009 0.0000 0.2725 -0.4447 -0.1609
27 -0.0001 0.0002 0.0003 0.0008 0.0001 0.1235 -0.1684 -0.1505
28 -0.0012 0.0000 -0.0011 -0.0013 0.0001 -0.1696 -0.0449 -0.0067
29 -0.0010 -0.0001 -0.0002 0.0004 0.0001 -0.0893 -0.1789 -0.0456
30 0.0008 0.0001 -0.0002 -0.0001 -0.0001 -0.0298 -0.0529 -0.0704
31 -0.0107 -0.0002 0.0001 -0.0017 -0.0000 0.0014 0.0029 0.0006
32 -0.0222 -0.0002 -0.0000 -0.0004 -0.0000 -0.0017 -0.0013 -0.0007
33 -0.0002 0.0036 -0.0000 -0.0000 -0.0000 -0.0004 0.0009 0.0009
34 -0.0017 0.0004 0.0005 0.0007 -0.0000 0.0008 -0.0004 -0.0005
35 -0.0026 0.0003 0.0005 0.0015 -0.0000 -0.0015 -0.0060 -0.0027
36 0.0006 0.0069 -0.0000 -0.0000 -0.0008 -0.0010 0.0012 -0.0030
37 0.0012 0.0004 0.0013 0.0002 -0.0002 0.0010 -0.0030 -0.0011
38 -0.0025 -0.0001 -0.0007 0.0019 0.0001 0.0020 -0.0043 -0.0018
39 -0.0007 0.0060 -0.0003 0.0001 -0.0027 0.0002 0.0015 -0.0032
40 -0.0218 0.0080 0.0022 0.0003 -0.0001 0.0026 0.0015 0.0002
41 -0.0595 0.0005 0.0006 0.0011 0.0000 0.0000 0.0000 0.0000
42 0.0007 -0.0378 -0.0002 0.0001 -0.0025 -0.0001 -0.0002 -0.0009
43 0.0005 -0.0001 0.0002 0.0005 0.0000 0.0162 -0.0072 -0.0071
44 0.0007 0.0000 0.0002 0.0004 -0.0000 0.0305 -0.0279 -0.0146
45 -0.0007 0.0000 0.0002 0.0004 -0.0000 0.0141 -0.0105 -0.0131
25 26 27 28 29 30 31 32
1 -0.0028 0.0002 -0.0012 0.0004 -0.0037 -0.0015 -0.1476 0.1289
2 0.0014 0.0003 -0.0005 -0.0001 0.0014 -0.0007 0.1285 -0.2484
3 -0.0010 0.0009 -0.0009 0.0004 0.0008 0.0001 0.0020 -0.0018
4 -0.0048 -0.0000 0.0019 -0.0014 0.0003 -0.0005 -0.0146 -0.0004
5 -0.0075 0.0023 0.0019 -0.0012 -0.0057 0.0009 0.0281 0.0045
6 0.0007 0.0007 0.0030 -0.0003 0.0008 0.0007 0.0003 -0.0002
7 -0.0388 0.0270 0.0121 -0.0202 -0.0174 -0.0056 -0.0053 -0.0015
8 0.0418 -0.0016 -0.0113 -0.0373 -0.0091 -0.0083 0.0005 -0.0017
9 0.0183 -0.0098 0.0158 -0.0121 -0.0090 0.0131 0.0002 -0.0003
10 0.0000 -0.0056 -0.0009 -0.0063 -0.0024 -0.0025 0.0002 -0.0010
11 0.0038 -0.0065 -0.0037 0.0039 -0.0001 -0.0011 -0.0011 0.0009
12 0.0013 0.0003 0.0004 -0.0004 -0.0004 0.0015 -0.0003 0.0004
13 0.0009 0.0019 0.0004 -0.0005 0.0007 0.0000 -0.0030 0.0012
14 0.0020 0.0008 -0.0017 -0.0000 0.0006 -0.0006 -0.0028 -0.0026
15 -0.0006 0.0003 -0.0007 0.0007 0.0006 -0.0009 0.0002 0.0000
16 -0.0011 -0.0000 -0.0006 -0.0006 -0.0001 -0.0001 0.0115 0.0175
17 0.0016 0.0006 -0.0001 -0.0012 -0.0010 0.0008 -0.0107 -0.0222
18 0.0001 -0.0002 0.0002 0.0000 -0.0001 0.0001 -0.0002 -0.0002
19 -0.0008 0.0005 0.0003 -0.0011 -0.0002 -0.0002 0.0001 -0.0000
20 -0.0015 0.0009 0.0008 -0.0013 0.0004 -0.0001 -0.0017 -0.0004
21 0.0001 0.0000 0.0001 0.0001 0.0001 -0.0001 -0.0000 -0.0000
22 -0.3180 0.2725 0.1235 -0.1696 -0.0893 -0.0298 0.0014 -0.0017
23 0.2685 -0.4447 -0.1684 -0.0449 -0.1789 -0.0529 0.0029 -0.0013
24 0.1214 -0.1609 -0.1505 -0.0067 -0.0456 -0.0704 0.0006 -0.0007
25 0.3316 -0.3109 -0.1408 0.0350 0.0044 0.0017 -0.0001 -0.0012
26 -0.3109 0.5370 0.2187 0.0206 -0.0866 -0.0455 -0.0009 0.0016
27 -0.1408 0.2187 0.1287 0.0059 -0.0428 -0.0045 -0.0002 0.0007
28 0.0350 0.0206 0.0059 0.4264 -0.1007 -0.1084 -0.0006 0.0004
29 0.0044 -0.0866 -0.0428 -0.1007 0.4715 0.2305 -0.0007 0.0002
30 0.0017 -0.0455 -0.0045 -0.1084 0.2305 0.1552 -0.0002 0.0001
31 -0.0001 -0.0009 -0.0002 -0.0006 -0.0007 -0.0002 0.1545 -0.1400
32 -0.0012 0.0016 0.0007 0.0004 0.0002 0.0001 -0.1400 0.2644
33 0.0002 -0.0003 -0.0004 -0.0003 -0.0003 -0.0001 -0.0022 0.0021
34 0.0002 0.0001 0.0000 -0.0011 0.0001 -0.0002 0.0010 0.0008
35 -0.0003 0.0021 0.0009 0.0011 0.0041 0.0003 -0.0005 0.0017
36 0.0009 -0.0010 0.0001 -0.0009 -0.0005 -0.0005 -0.0002 -0.0002
37 -0.0011 0.0002 -0.0004 0.0004 0.0018 0.0009 0.0008 -0.0012
38 -0.0009 0.0039 0.0009 0.0002 0.0010 0.0003 -0.0013 0.0020
39 0.0007 -0.0005 -0.0004 -0.0007 -0.0015 -0.0001 -0.0002 0.0003
40 0.0013 -0.0021 -0.0007 0.0004 -0.0002 -0.0001 0.0014 -0.0009
41 0.0003 -0.0001 -0.0001 -0.0001 0.0002 0.0000 0.0008 0.0006
42 -0.0002 0.0003 0.0002 -0.0002 0.0000 -0.0000 -0.0003 0.0001
43 0.0010 -0.0080 -0.0024 -0.2604 0.2078 0.1456 -0.0000 -0.0000
44 -0.0054 -0.0051 -0.0046 0.1640 -0.2029 -0.1256 0.0002 0.0000
45 -0.0034 -0.0026 0.0055 0.1225 -0.1315 -0.0937 -0.0002 0.0004
33 34 35 36 37 38 39 40
1 0.0025 -0.0103 -0.0020 0.0009 0.0002 -0.0010 -0.0003 -0.0105
2 -0.0013 -0.0315 -0.0001 0.0002 -0.0013 0.0015 0.0002 -0.0015
3 -0.0370 0.0011 0.0003 0.0033 -0.0001 0.0001 -0.0010 0.0006
4 0.0005 -0.1056 -0.1018 0.0051 -0.0034 -0.0001 0.0006 -0.0026
5 -0.0003 -0.0995 -0.2839 0.0127 -0.0023 -0.0048 0.0001 0.0006
6 0.0031 0.0048 0.0099 -0.0353 0.0004 -0.0004 0.0059 0.0007
7 0.0003 0.0124 -0.0124 0.0006 0.0124 0.0155 -0.0011 0.0019
8 -0.0001 0.0133 -0.0207 -0.0008 -0.0087 -0.0211 -0.0012 0.0008
9 0.0067 -0.0008 0.0004 0.0020 -0.0003 -0.0013 0.0042 -0.0002
10 0.0004 -0.0034 0.0007 0.0010 -0.1483 0.1340 0.0062 -0.0043
11 0.0004 0.0025 -0.0047 0.0003 0.1328 -0.2512 -0.0092 0.0001
12 -0.0010 0.0006 0.0002 0.0061 0.0056 -0.0091 -0.0390 -0.0001
13 -0.0001 -0.0002 0.0026 -0.0005 -0.0147 -0.0008 0.0015 -0.0167
14 0.0000 0.0022 0.0030 -0.0005 0.0246 0.0045 -0.0004 -0.0021
15 0.0072 -0.0001 -0.0001 -0.0007 0.0011 0.0001 0.0041 0.0005
16 -0.0003 -0.0053 0.0007 -0.0003 -0.0052 -0.0019 0.0003 -0.3380
17 -0.0002 -0.0017 -0.0026 0.0006 0.0012 -0.0025 -0.0007 -0.0218
18 0.0036 0.0004 0.0003 0.0069 0.0004 -0.0001 0.0060 0.0080
19 -0.0000 0.0005 0.0005 -0.0000 0.0013 -0.0007 -0.0003 0.0022
20 -0.0000 0.0007 0.0015 -0.0000 0.0002 0.0019 0.0001 0.0003
21 -0.0000 -0.0000 -0.0000 -0.0008 -0.0002 0.0001 -0.0027 -0.0001
22 -0.0004 0.0008 -0.0015 -0.0010 0.0010 0.0020 0.0002 0.0026
23 0.0009 -0.0004 -0.0060 0.0012 -0.0030 -0.0043 0.0015 0.0015
24 0.0009 -0.0005 -0.0027 -0.0030 -0.0011 -0.0018 -0.0032 0.0002
25 0.0002 0.0002 -0.0003 0.0009 -0.0011 -0.0009 0.0007 0.0013
26 -0.0003 0.0001 0.0021 -0.0010 0.0002 0.0039 -0.0005 -0.0021
27 -0.0004 0.0000 0.0009 0.0001 -0.0004 0.0009 -0.0004 -0.0007
28 -0.0003 -0.0011 0.0011 -0.0009 0.0004 0.0002 -0.0007 0.0004
29 -0.0003 0.0001 0.0041 -0.0005 0.0018 0.0010 -0.0015 -0.0002
30 -0.0001 -0.0002 0.0003 -0.0005 0.0009 0.0003 -0.0001 -0.0001
31 -0.0022 0.0010 -0.0005 -0.0002 0.0008 -0.0013 -0.0002 0.0014
32 0.0021 0.0008 0.0017 -0.0002 -0.0012 0.0020 0.0003 -0.0009
33 0.0257 -0.0002 -0.0002 -0.0039 -0.0000 0.0000 -0.0007 -0.0002
34 -0.0002 0.1130 0.1119 -0.0039 0.0004 0.0010 0.0001 0.0005
35 -0.0002 0.1119 0.3034 -0.0116 -0.0017 0.0004 0.0002 0.0016
36 -0.0039 -0.0039 -0.0116 0.0248 0.0001 -0.0000 0.0005 -0.0000
37 -0.0000 0.0004 -0.0017 0.0001 0.1556 -0.1441 -0.0067 0.0008
38 0.0000 0.0010 0.0004 -0.0000 -0.1441 0.2676 0.0109 -0.0015
39 -0.0007 0.0001 0.0002 0.0005 -0.0067 0.0109 0.0267 0.0000
40 -0.0002 0.0005 0.0016 -0.0000 0.0008 -0.0015 0.0000 0.3615
41 -0.0000 -0.0014 -0.0004 -0.0000 0.0016 -0.0001 -0.0000 0.0243
42 -0.0041 -0.0001 -0.0002 0.0000 -0.0002 0.0002 -0.0001 -0.0094
43 0.0000 -0.0019 0.0021 -0.0018 0.0002 0.0002 -0.0001 0.0000
44 -0.0000 0.0009 0.0002 0.0003 0.0001 0.0000 0.0000 0.0000
45 0.0000 -0.0014 0.0018 0.0005 -0.0002 0.0006 0.0000 -0.0001
41 42 43 44 45
1 -0.0287 0.0006 -0.0009 -0.0008 -0.0002
2 0.0026 0.0008 0.0008 -0.0007 0.0009
3 0.0007 0.0039 0.0005 0.0003 -0.0002
4 -0.0027 0.0007 -0.0015 0.0009 0.0005
5 -0.0044 -0.0004 -0.0038 0.0028 -0.0022
6 0.0001 0.0072 0.0001 -0.0001 -0.0002
7 0.0002 -0.0004 -0.0021 -0.0001 -0.0006
8 -0.0005 0.0000 -0.0024 0.0009 0.0011
9 0.0000 -0.0007 -0.0009 0.0011 -0.0002
10 0.0029 0.0009 0.0002 -0.0001 0.0003
11 -0.0045 0.0002 0.0008 -0.0013 -0.0003
12 -0.0003 0.0057 -0.0002 0.0005 0.0002
13 0.0252 0.0015 -0.0002 0.0006 0.0006
14 0.0050 -0.0009 -0.0004 -0.0007 0.0003
15 -0.0006 0.0036 0.0000 -0.0002 0.0001
16 -0.0232 0.0077 0.0002 0.0001 0.0004
17 -0.0595 0.0007 0.0005 0.0007 -0.0007
18 0.0005 -0.0378 -0.0001 0.0000 0.0000
19 0.0006 -0.0002 0.0002 0.0002 0.0002
20 0.0011 0.0001 0.0005 0.0004 0.0004
21 0.0000 -0.0025 0.0000 -0.0000 -0.0000
22 0.0000 -0.0001 0.0162 0.0305 0.0141
23 0.0000 -0.0002 -0.0072 -0.0279 -0.0105
24 0.0000 -0.0009 -0.0071 -0.0146 -0.0131
25 0.0003 -0.0002 0.0010 -0.0054 -0.0034
26 -0.0001 0.0003 -0.0080 -0.0051 -0.0026
27 -0.0001 0.0002 -0.0024 -0.0046 0.0055
28 -0.0001 -0.0002 -0.2604 0.1640 0.1225
29 0.0002 0.0000 0.2078 -0.2029 -0.1315
30 0.0000 -0.0000 0.1456 -0.1256 -0.0937
31 0.0008 -0.0003 -0.0000 0.0002 -0.0002
32 0.0006 0.0001 -0.0000 0.0000 0.0004
33 -0.0000 -0.0041 0.0000 -0.0000 0.0000
34 -0.0014 -0.0001 -0.0019 0.0009 -0.0014
35 -0.0004 -0.0002 0.0021 0.0002 0.0018
36 -0.0000 0.0000 -0.0018 0.0003 0.0005
37 0.0016 -0.0002 0.0002 0.0001 -0.0002
38 -0.0001 0.0002 0.0002 0.0000 0.0006
39 -0.0000 -0.0001 -0.0001 0.0000 0.0000
40 0.0243 -0.0094 0.0000 0.0000 -0.0001
41 0.0601 -0.0004 0.0001 -0.0000 0.0001
42 -0.0004 0.0255 -0.0000 -0.0000 0.0000
43 0.0001 -0.0000 0.2488 -0.1910 -0.1330
44 -0.0000 -0.0000 -0.1910 0.2337 0.1427
45 0.0001 0.0000 -0.1330 0.1427 0.1009
finite difference derivative dipole; delta = 1.00000000000000002E-002
X vector of derivative dipole (au) [debye/angstrom]
d_dipole_x/ = -0.0065 [ -0.0313]
d_dipole_x/ = -0.3264 [ -1.5679]
d_dipole_x/ = 0.0322 [ 0.1549]
d_dipole_x/ = -0.0126 [ -0.0605]
d_dipole_x/ = 0.1004 [ 0.4821]
d_dipole_x/ = -0.0919 [ -0.4415]
d_dipole_x/ = -0.3429 [ -1.6468]
d_dipole_x/ = 0.0081 [ 0.0387]
d_dipole_x/ = 0.0002 [ 0.0010]
d_dipole_x/ = -0.1295 [ -0.6222]
d_dipole_x/ = -0.0380 [ -0.1827]
d_dipole_x/ = 0.0218 [ 0.1045]
d_dipole_x/ = 0.2709 [ 1.3011]
d_dipole_x/ = 0.7517 [ 3.6105]
d_dipole_x/ = 0.0165 [ 0.0791]
d_dipole_x/ = 0.1689 [ 0.8111]
d_dipole_x/ = -0.0562 [ -0.2701]
d_dipole_x/ = -0.0154 [ -0.0741]
d_dipole_x/ = -0.1641 [ -0.7882]
d_dipole_x/ = -0.2606 [ -1.2519]
d_dipole_x/ = 0.0036 [ 0.0174]
d_dipole_x/ = 1.8811 [ 9.0353]
d_dipole_x/ = 0.0592 [ 0.2842]
d_dipole_x/ = 0.0065 [ 0.0313]
d_dipole_x/ = -1.0511 [ -5.0488]
d_dipole_x/ = 0.2976 [ 1.4295]
d_dipole_x/ = 0.0872 [ 0.4186]
d_dipole_x/ = -0.7069 [ -3.3952]
d_dipole_x/ = -0.4133 [ -1.9853]
d_dipole_x/ = -0.1663 [ -0.7990]
d_dipole_x/ = 0.0514 [ 0.2469]
d_dipole_x/ = 0.0008 [ 0.0040]
d_dipole_x/ = 0.0024 [ 0.0113]
d_dipole_x/ = 0.0439 [ 0.2109]
d_dipole_x/ = -0.0687 [ -0.3299]
d_dipole_x/ = 0.0164 [ 0.0787]
d_dipole_x/ = 0.1424 [ 0.6839]
d_dipole_x/ = -0.0455 [ -0.2186]
d_dipole_x/ = -0.0165 [ -0.0791]
d_dipole_x/ = 0.0866 [ 0.4160]
d_dipole_x/ = -0.0064 [ -0.0308]
d_dipole_x/ = -0.0207 [ -0.0996]
d_dipole_x/ = 0.3001 [ 1.4414]
d_dipole_x/ = 0.1095 [ 0.5258]
d_dipole_x/ = 0.0742 [ 0.3565]
Y vector of derivative dipole (au) [debye/angstrom]
d_dipole_y/ = -0.0492 [ -0.2362]
d_dipole_y/ = 0.0715 [ 0.3434]
d_dipole_y/ = 0.0198 [ 0.0953]
d_dipole_y/ = 0.0673 [ 0.3233]
d_dipole_y/ = -0.0486 [ -0.2336]
d_dipole_y/ = -0.0200 [ -0.0961]
d_dipole_y/ = -0.1118 [ -0.5370]
d_dipole_y/ = 0.0526 [ 0.2529]
d_dipole_y/ = -0.0517 [ -0.2483]
d_dipole_y/ = -0.2448 [ -1.1756]
d_dipole_y/ = -0.2107 [ -1.0119]
d_dipole_y/ = 0.0555 [ 0.2666]
d_dipole_y/ = 0.5787 [ 2.7797]
d_dipole_y/ = 0.9546 [ 4.5853]
d_dipole_y/ = -0.0240 [ -0.1153]
d_dipole_y/ = -0.0758 [ -0.3640]
d_dipole_y/ = -0.2362 [ -1.1347]
d_dipole_y/ = 0.0515 [ 0.2472]
d_dipole_y/ = -0.2076 [ -0.9973]
d_dipole_y/ = -0.4835 [ -2.3226]
d_dipole_y/ = 0.0037 [ 0.0179]
d_dipole_y/ = 0.2197 [ 1.0554]
d_dipole_y/ = 1.4467 [ 6.9489]
d_dipole_y/ = 0.4763 [ 2.2878]
d_dipole_y/ = 0.2305 [ 1.1070]
d_dipole_y/ = -0.7778 [ -3.7359]
d_dipole_y/ = -0.0824 [ -0.3958]
d_dipole_y/ = -0.4388 [ -2.1078]
d_dipole_y/ = -0.8871 [ -4.2610]
d_dipole_y/ = -0.1971 [ -0.9468]
d_dipole_y/ = -0.0037 [ -0.0180]
d_dipole_y/ = 0.0343 [ 0.1649]
d_dipole_y/ = -0.0060 [ -0.0288]
d_dipole_y/ = -0.0390 [ -0.1875]
d_dipole_y/ = 0.0522 [ 0.2509]
d_dipole_y/ = -0.0163 [ -0.0781]
d_dipole_y/ = -0.0041 [ -0.0196]
d_dipole_y/ = 0.1359 [ 0.6529]
d_dipole_y/ = -0.0022 [ -0.0104]
d_dipole_y/ = -0.0092 [ -0.0440]
d_dipole_y/ = 0.0705 [ 0.3388]
d_dipole_y/ = 0.0045 [ 0.0218]
d_dipole_y/ = 0.1074 [ 0.5158]
d_dipole_y/ = 0.3096 [ 1.4871]
d_dipole_y/ = 0.0420 [ 0.2017]
Z vector of derivative dipole (au) [debye/angstrom]
d_dipole_z/ = 0.0001 [ 0.0004]
d_dipole_z/ = 0.0031 [ 0.0148]
d_dipole_z/ = -0.1143 [ -0.5489]
d_dipole_z/ = -0.0101 [ -0.0486]
d_dipole_z/ = -0.0167 [ -0.0801]
d_dipole_z/ = -0.1143 [ -0.5492]
d_dipole_z/ = -0.0185 [ -0.0889]
d_dipole_z/ = -0.0356 [ -0.1708]
d_dipole_z/ = -0.0355 [ -0.1704]
d_dipole_z/ = -0.0134 [ -0.0644]
d_dipole_z/ = 0.0009 [ 0.0046]
d_dipole_z/ = -0.0404 [ -0.1939]
d_dipole_z/ = 0.0034 [ 0.0163]
d_dipole_z/ = -0.0147 [ -0.0705]
d_dipole_z/ = -0.0172 [ -0.0828]
d_dipole_z/ = -0.0062 [ -0.0297]
d_dipole_z/ = -0.0016 [ -0.0077]
d_dipole_z/ = -0.0541 [ -0.2597]
d_dipole_z/ = 0.0022 [ 0.0104]
d_dipole_z/ = 0.0038 [ 0.0182]
d_dipole_z/ = -0.0734 [ -0.3523]
d_dipole_z/ = -0.0129 [ -0.0620]
d_dipole_z/ = 0.5400 [ 2.5939]
d_dipole_z/ = 0.5315 [ 2.5529]
d_dipole_z/ = 0.1539 [ 0.7392]
d_dipole_z/ = -0.2229 [ -1.0705]
d_dipole_z/ = -0.4173 [ -2.0043]
d_dipole_z/ = -0.1857 [ -0.8919]
d_dipole_z/ = -0.2353 [ -1.1300]
d_dipole_z/ = -0.4220 [ -2.0269]
d_dipole_z/ = -0.0011 [ -0.0053]
d_dipole_z/ = 0.0041 [ 0.0195]
d_dipole_z/ = 0.1176 [ 0.5650]
d_dipole_z/ = -0.0023 [ -0.0110]
d_dipole_z/ = 0.0079 [ 0.0380]
d_dipole_z/ = 0.1269 [ 0.6095]
d_dipole_z/ = 0.0031 [ 0.0148]
d_dipole_z/ = 0.0061 [ 0.0292]
d_dipole_z/ = 0.1248 [ 0.5997]
d_dipole_z/ = -0.0001 [ -0.0006]
d_dipole_z/ = -0.0009 [ -0.0042]
d_dipole_z/ = 0.1229 [ 0.5901]
d_dipole_z/ = 0.0641 [ 0.3081]
d_dipole_z/ = 0.0067 [ 0.0323]
d_dipole_z/ = 0.3039 [ 1.4599]
triangle hessian written to /home/bylaska/Projects/Work/RUNARROWS/dft-b3lyp-C7Cl1H5O2-93015.hess
derivative dipole written to /home/bylaska/Projects/Work/RUNARROWS/dft-b3lyp-C7Cl1H5O2-93015.fd_ddipole
Deleting state for dft with suffix hess
/home/bylaska/Projects/Work/RUNARROWS/dft-b3lyp-C7Cl1H5O2-93015.movecs
Vibrational analysis via the FX method
See chapter 2 in "Molecular Vibrations" by Wilson, Decius and Cross
Vib: Default input used
Nuclear Hessian passed symmetry test
---------------------------- Atom information ----------------------------
atom # X Y Z mass
--------------------------------------------------------------------------
C 1 -2.7135741D+00 3.0622170D+00 5.6465379D-02 1.2000000D+01
C 2 -9.5154168D-02 3.2593887D+00 -2.4211231D-03 1.2000000D+01
C 3 1.3935916D+00 1.0823253D+00 -5.5510161D-02 1.2000000D+01
C 4 2.4155883D-01 -1.2903742D+00 -6.9412140D-02 1.2000000D+01
C 5 -2.3681289D+00 -1.4507697D+00 1.3855801D-02 1.2000000D+01
C 6 -3.8680939D+00 7.0539328D-01 7.8183382D-02 1.2000000D+01
Cl 7 -3.8156965D+00 -4.4330235D+00 2.9705925D-02 3.4968850D+01
C 8 4.2266050D+00 1.1405762D+00 -1.5374801D-01 1.2000000D+01
O 9 5.4790964D+00 -5.9116252D-01 -9.1125224D-01 1.5994910D+01
O 10 5.3729413D+00 3.2836785D+00 6.7060099D-01 1.5994910D+01
H 11 -3.8648362D+00 4.7490500D+00 7.4022574D-02 1.0078250D+00
H 12 7.5133174D-01 5.1191298D+00 -8.2903570D-02 1.0078250D+00
H 13 1.4019326D+00 -2.9651177D+00 -1.4757926D-01 1.0078250D+00
H 14 -5.9004558D+00 5.3527718D-01 1.3248708D-01 1.0078250D+00
H 15 4.1672353D+00 4.4137691D+00 1.4335718D+00 1.0078250D+00
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 5.68644D+01
2 -3.04315D+00 5.98852D+01
3 -1.09561D+00 -9.03217D-02 1.13019D+01
4 -2.73147D+01 1.63203D+00 4.59948D-01 5.57642D+01
5 -4.00414D+00 -1.10097D+01 1.45312D-01 2.63237D+00 5.95718D+01
6 4.30943D-01 -2.36881D-02 -5.32362D+00 -1.21848D+00 -5.83674D-01 1.12336D+01
7 -3.45808D+00 1.79716D+00 1.42509D-01 -1.50715D+01 9.03978D+00 1.31090D-01 5.08133D+01
8 5.72788D+00 3.09033D+00 -2.11003D-01 4.76150D+00 -2.14737D+01 -4.36276D-02 -8.37543D-01 5.69295D+01
9 2.67397D-01 9.20987D-02 6.57604D-01 8.41709D-02 -3.89748D-01 -5.23232D+00 -9.54099D-01 1.97851D+00 1.25381D+01
10 -3.80731D+00 -2.35296D+00 3.79118D-02 5.00930D+00 -1.14289D+00 -2.20905D-01 -1.27467D+01 -3.33309D+00 4.32559D-01 5.82174D+01
11 -2.59543D+00 -1.64763D+00 3.16167D-02 2.34878D+00 -4.78000D+00 -1.31001D-01 -8.09480D+00 -2.33957D+01 -1.87596D-01 -4.07789D+00
12 2.10549D-02 6.30352D-02 -3.14848D-01 -7.68339D-02 -8.40553D-02 6.76411D-01 2.09587D-01 -3.02705D-01 -5.40299D+00 -1.69348D+00
13 5.49850D+00 2.94040D+00 -6.05857D-02 -4.79225D+00 2.32428D+00 1.84262D-01 -1.86678D+00 -6.86506D+00 -1.63979D-01 -2.73737D+01
14 -2.02330D+00 -5.45784D+00 2.27883D-02 1.91367D+00 -6.08913D-01 -3.75308D-03 -2.10997D+00 1.98233D+00 1.76852D-01 -2.73458D+00
15 -1.66358D-01 -1.96147D-01 5.64374D-01 9.43722D-02 -4.61912D-02 -4.35711D-01 5.21498D-02 1.94095D-01 5.24967D-01 7.48521D-01
16 -1.45541D+01 -9.73085D+00 2.20799D-01 -2.00721D+00 -2.54693D+00 1.19276D-01 6.11399D-02 4.67352D-01 -2.36801D-02 -3.21980D+00
17 -3.82610D+00 -2.44701D+01 1.10734D-01 -6.70078D+00 1.84437D+00 1.95501D-01 4.91973D-01 -5.21138D+00 -1.85144D-01 5.60288D+00
18 1.22225D-01 1.99333D-01 -5.19301D+00 1.20332D-01 2.30872D-02 6.21658D-01 -1.13578D-02 -1.01155D-01 -4.04956D-01 1.03390D-01
19 -1.72934D-01 -3.79440D-02 1.97383D-02 4.77093D-02 -6.40879D-02 -7.77060D-04 -1.87654D-01 1.23661D-01 1.47446D-02 -1.03620D+00
20 1.61739D-01 -1.20110D-01 1.01674D-02 -1.20869D-01 -4.54490D-02 3.14253D-03 -6.26705D-02 -1.29750D-02 -1.71280D-02 -8.96791D-01
21 9.88279D-03 -6.59735D-03 2.27888D-01 -3.68859D-03 1.35298D-03 -4.31180D-02 1.86876D-02 3.77502D-03 2.44012D-01 1.49486D-02
22 4.38316D-01 1.94170D-01 -1.73313D-02 -1.61697D+00 1.12111D+00 1.58730D-01 -1.40172D+01 -6.05432D-01 -3.81308D-04 -1.98595D+00
23 5.47081D-01 -4.27881D-01 -4.93789D-02 1.99011D+00 9.46031D-01 -1.69065D-01 -1.41211D+00 -8.32359D+00 -1.30700D-02 -2.31358D+00
24 9.03702D-02 1.78604D-02 6.23058D-01 -7.76621D-02 -4.90139D-02 -7.30536D-02 -2.80804D-01 2.70155D-01 -6.60261D+00 2.17929D-01
25 -2.04926D-01 9.81551D-02 -7.07986D-02 -3.43820D-01 -5.41693D-01 4.90399D-02 -2.79925D+00 3.01567D+00 1.31739D+00 1.09824D-03
26 1.42670D-02 2.20691D-02 6.62647D-02 -1.60052D-03 1.64173D-01 5.03675D-02 1.95190D+00 -1.16194D-01 -7.06718D-01 -4.01283D-01
27 -8.98972D-02 -3.64381D-02 -6.48141D-02 1.38670D-01 1.40566D-01 2.18840D-01 8.75934D-01 -8.17266D-01 1.14062D+00 -6.49229D-02
28 3.11160D-02 -7.13309D-03 2.91637D-02 -1.03041D-01 -8.59098D-02 -2.38592D-02 -1.46146D+00 -2.69452D+00 -8.71823D-01 -4.51260D-01
29 -2.69901D-01 1.00845D-01 5.74934D-02 2.21041D-02 -4.10094D-01 5.41554D-02 -1.25359D+00 -6.56176D-01 -6.49752D-01 -1.76095D-01
30 -1.08892D-01 -5.04507D-02 6.65391D-03 -3.87704D-02 6.83888D-02 4.75574D-02 -4.00617D-01 -6.00081D-01 9.47530D-01 -1.82444D-01
31 -4.24326D+01 3.69372D+01 5.76992D-01 -4.18903D+00 8.09241D+00 9.40332D-02 -1.53647D+00 1.36058D-01 7.14078D-02 6.17241D-02
32 3.70620D+01 -7.14367D+01 -5.26569D-01 -1.01974D-01 1.28153D+00 -5.32295D-02 -4.33422D-01 -4.96411D-01 -7.88373D-02 -2.79828D-01
33 7.24308D-01 -3.77897D-01 -1.06421D+01 1.34862D-01 -7.81567D-02 8.97939D-01 8.08641D-02 -4.19506D-02 1.93261D+00 1.22996D-01
34 -2.97237D+00 -9.06903D+00 3.12201D-01 -3.03689D+01 -2.86192D+01 1.36765D+00 3.55560D+00 3.82227D+00 -2.16046D-01 -9.78713D-01
35 -5.77342D-01 -2.79214D-02 9.18321D-02 -2.92824D+01 -8.16255D+01 2.84712D+00 -3.56629D+00 -5.94586D+00 1.03623D-01 2.14000D-01
36 2.58211D-01 6.79513D-02 9.62950D-01 1.46596D+00 3.64597D+00 -1.01549D+01 1.70434D-01 -2.22271D-01 5.65868D-01 2.99852D-01
37 5.67335D-02 -3.69055D-01 -2.84590D-02 -9.72806D-01 -6.61751D-01 1.14472D-01 3.57809D+00 -2.50587D+00 -7.52802D-02 -4.26363D+01
38 -2.96042D-01 4.31672D-01 3.85224D-02 -2.63858D-02 -1.38204D+00 -1.00658D-01 4.47108D+00 -6.06173D+00 -3.76399D-01 3.85381D+01
39 -8.40292D-02 6.47018D-02 -2.98217D-01 1.61749D-01 2.24822D-02 1.68507D+00 -3.07132D-01 -3.49430D-01 1.19594D+00 1.76859D+00
40 -3.01083D+00 -4.20434D-01 1.70214D-01 -7.53200D-01 1.79949D-01 1.93898D-01 5.49762D-01 2.28934D-01 -5.15867D-02 -1.24151D+00
41 -8.25410D+00 7.34993D-01 2.12727D-01 -7.90202D-01 -1.26289D+00 2.14433D-02 5.42023D-02 -1.39236D-01 1.09816D-02 8.47246D-01
42 1.74589D-01 2.24164D-01 1.11436D+00 2.12249D-01 -1.18106D-01 2.05877D+00 -1.24756D-01 2.46304D-03 -2.01092D-01 2.49882D-01
43 -2.62501D-01 2.42982D-01 1.36420D-01 -4.18831D-01 -1.10133D+00 3.49626D-02 -5.98518D-01 -6.91803D-01 -2.51187D-01 6.35454D-02
44 -2.17108D-01 -1.97426D-01 8.32566D-02 2.56531D-01 8.02342D-01 -2.18882D-02 -4.16115D-02 2.50877D-01 3.16880D-01 -4.26265D-02
45 -6.83345D-02 2.54942D-01 -4.58867D-02 1.51428D-01 -6.36280D-01 -4.52176D-02 -1.81872D-01 3.14116D-01 -4.49216D-02 9.82045D-02
11 12 13 14 15 16 17 18 19 20
----- ----- ----- ----- -----
11 5.92610D+01
12 1.02486D+00 1.14956D+01
13 2.71445D+00 8.55707D-01 5.18492D+01
14 -9.99771D+00 -5.15755D-02 -4.74645D+00 4.43763D+01
15 -7.73724D-02 -5.47229D+00 -1.44145D+00 4.60325D-01 1.05480D+01
16 1.72750D+00 1.08772D-01 -1.65484D+01 1.12123D+01 4.12374D-01 6.27237D+01
17 3.35185D+00 -7.19185D-02 5.56238D+00 -1.97907D+01 -3.15407D-01 1.31140D+00 5.44107D+01
18 -9.28011D-02 6.52293D-01 4.61842D-01 -4.33469D-01 -5.41611D+00 -1.46783D+00 1.81878D-01 1.12222D+01
19 -1.93112D+00 2.08399D-02 -2.94554D+00 -1.95058D+00 3.14091D-02 3.91316D-01 2.55015D-02 4.63406D-04 2.10127D+00
20 -1.05420D+00 9.62435D-03 -1.99955D+00 -6.21521D+00 1.33612D-02 -9.05344D-01 -2.29893D+00 1.16548D-02 2.13439D+00 5.46365D+00
21 4.18990D-02 2.30975D-01 3.51938D-02 1.27489D-02 -1.18185D+00 -1.56350D-02 -3.09178D-02 2.26010D-01 -3.25175D-02 -1.59535D-02
22 -1.52483D+00 -5.69778D-02 2.64878D-01 -4.51413D-01 2.88105D-02 9.39240D-02 1.47972D-02 -1.11081D-02 7.69543D-02 1.42660D-01
23 5.92080D-01 7.96978D-02 -4.66556D-01 -3.75241D-01 1.82830D-02 5.43617D-02 -3.57764D-01 1.29863D-02 -7.57309D-02 -8.43351D-02
24 2.02195D-01 1.76156D-01 -8.44813D-02 -4.44948D-02 6.65874D-01 3.83843D-02 -5.05545D-02 -1.03024D-01 -1.06001D-02 -2.24203D-02
25 2.71291D-01 9.05467D-02 6.51871D-02 1.43082D-01 -4.46269D-02 -7.63038D-02 1.13622D-01 4.65783D-03 -3.27878D-02 -6.54554D-02
26 -4.69606D-01 2.05365D-02 1.38310D-01 5.97620D-02 2.02411D-02 -1.38781D-03 4.32830D-02 -1.30194D-02 1.93959D-02 3.97616D-02
27 -2.65308D-01 2.88944D-02 2.56271D-02 -1.22576D-01 -4.90360D-02 -4.12510D-02 -4.60947D-03 1.20900D-02 1.37096D-02 3.41735D-02
28 2.84310D-01 -2.57579D-02 -3.61183D-02 -2.96059D-03 4.70201D-02 -4.30176D-02 -8.53851D-02 3.12432D-04 -4.84128D-02 -5.32338D-02
29 -8.05558D-03 -3.23616D-02 5.36279D-02 4.03596D-02 4.63564D-02 -4.64870D-03 -7.31493D-02 -7.97449D-03 -7.83903D-03 1.89743D-02
30 -8.04684D-02 1.10401D-01 3.13375D-03 -4.37490D-02 -6.82550D-02 -7.11351D-03 5.92674D-02 5.48761D-03 -7.42962D-03 -3.22730D-03
31 -3.23639D-01 -9.27789D-02 -8.52342D-01 -8.18943D-01 5.91252D-02 3.31621D+00 -3.06250D+00 -5.59911D-02 1.10877D-02 -2.79402D-01
32 2.66098D-01 1.23385D-01 3.44717D-01 -7.36246D-01 2.34505D-03 5.01891D+00 -6.38093D+00 -6.86087D-02 -3.41960D-03 -7.57456D-02
33 1.12881D-01 -2.90708D-01 -1.54551D-02 2.93897D-03 2.05899D+00 -9.68554D-02 -6.26116D-02 1.04689D+00 -6.53885D-03 -7.46229D-03
34 7.07040D-01 1.73294D-01 -5.52281D-02 6.32411D-01 -1.46001D-02 -1.53516D+00 -4.85404D-01 1.09980D-01 8.54305D-02 1.09647D-01
35 -1.35004D+00 6.65748D-02 7.43653D-01 8.57375D-01 -1.56793D-02 1.90094D-01 -7.50117D-01 9.54720D-02 8.63971D-02 2.52770D-01
36 8.64712D-02 1.76103D+00 -1.39705D-01 -1.34034D-01 -2.01897D-01 -9.41678D-02 1.82960D-01 1.98429D+00 -4.82173D-03 -5.54458D-03
37 3.81785D+01 1.59834D+00 -4.21627D+00 7.08594D+00 3.17098D-01 -1.49650D+00 3.49903D-01 1.11702D-01 2.17762D-01 3.51520D-02
38 -7.22208D+01 -2.62445D+00 -2.32369D-01 1.29955D+00 2.70121D-02 -5.37297D-01 -7.14150D-01 -1.53652D-02 -1.17590D-01 3.24516D-01
39 -2.65795D+00 -1.12049D+01 4.45097D-01 -1.07472D-01 1.18038D+00 8.99682D-02 -1.92986D-01 1.72169D+00 -4.63109D-02 1.71987D-02
40 3.69541D-02 -1.94781D-02 -4.80766D+00 -6.12404D-01 1.37935D-01 -9.71881D+01 -6.26929D+00 2.31121D+00 3.64778D-01 5.78189D-02
41 -1.28345D+00 -8.25296D-02 7.24384D+00 1.42606D+00 -1.85579D-01 -6.67640D+00 -1.71207D+01 1.50436D-01 1.04905D-01 1.78669D-01
42 5.39900D-02 1.65328D+00 4.33213D-01 -2.60780D-01 1.03839D+00 2.22169D+00 1.89948D-01 -1.08773D+01 -3.96101D-02 1.90415D-02
43 2.34504D-01 -6.93532D-02 -5.83386D-02 -1.23206D-01 1.32135D-02 6.23303D-02 1.55453D-01 -4.27027D-02 3.21296D-02 7.64407D-02
44 -3.74692D-01 1.38693D-01 1.78327D-01 -2.03753D-01 -6.77762D-02 2.42254D-02 2.02068D-01 1.97889D-03 3.58054D-02 6.41857D-02
45 -9.91075D-02 4.63522D-02 1.58837D-01 7.51640D-02 2.43934D-02 1.28888D-01 -1.90307D-01 1.34716D-02 3.00300D-02 6.73825D-02
21 22 23 24 25 26 27 28 29 30
----- ----- ----- ----- -----
21 3.42067D-01
22 -5.17867D-03 5.59712D+01
23 -2.22532D-03 -1.62043D+01 6.24402D+01
24 3.38030D-03 -8.73171D+00 1.81487D+01 2.47922D+01
25 3.64035D-03 -2.29550D+01 1.93802D+01 8.75999D+00 2.07347D+01
26 7.83394D-04 1.96688D+01 -3.21011D+01 -1.16174D+01 -1.94351D+01 3.35756D+01
27 2.20640D-03 8.91262D+00 -1.21565D+01 -1.08601D+01 -8.80287D+00 1.36744D+01 8.04919D+00
28 4.30055D-03 -1.22399D+01 -3.24067D+00 -4.86273D-01 2.18532D+00 1.28779D+00 3.68266D-01 2.66566D+01
29 4.55524D-03 -6.44643D+00 -1.29109D+01 -3.29170D+00 2.77484D-01 -5.41436D+00 -2.67762D+00 -6.29359D+00 2.94790D+01
30 -2.25167D-03 -2.15074D+00 -3.82018D+00 -5.08231D+00 1.05854D-01 -2.84430D+00 -2.80137D-01 -6.77732D+00 1.44080D+01 9.70407D+00
31 -5.95613D-03 3.93164D-01 8.37425D-01 1.74357D-01 -2.43965D-02 -2.20832D-01 -5.40441D-02 -1.45000D-01 -1.79353D-01 -4.46368D-02
32 -3.21043D-03 -4.89576D-01 -3.62431D-01 -1.93638D-01 -2.99802D-01 3.87182D-01 1.74185D-01 8.93563D-02 6.00971D-02 2.04565D-02
33 -1.58223D-03 -1.13460D-01 2.51093D-01 2.72348D-01 3.76386D-02 -8.27404D-02 -1.06897D-01 -8.23211D-02 -6.40871D-02 -2.71139D-02
34 -5.58308D-03 2.19501D-01 -1.28747D-01 -1.36337D-01 5.17843D-02 1.74688D-02 9.96282D-03 -2.62550D-01 2.86203D-02 -5.38012D-02
35 -1.60327D-03 -4.41580D-01 -1.73301D+00 -7.78644D-01 -8.59999D-02 5.18974D-01 2.18247D-01 2.72916D-01 1.02929D+00 7.10750D-02
36 -1.26960D-01 -2.94849D-01 3.44731D-01 -8.61453D-01 2.31209D-01 -2.56566D-01 3.46127D-02 -2.34334D-01 -1.26815D-01 -1.34284D-01
37 -2.76753D-02 3.00048D-01 -8.54030D-01 -3.02294D-01 -2.66514D-01 5.28615D-02 -8.77454D-02 1.10933D-01 4.53210D-01 2.33826D-01
38 2.18056D-02 5.69516D-01 -1.22575D+00 -5.14342D-01 -2.12010D-01 9.73186D-01 2.36492D-01 4.86338D-02 2.57306D-01 8.05896D-02
39 -4.62478D-01 6.89226D-02 4.33592D-01 -9.34494D-01 1.65567D-01 -1.16065D-01 -1.01213D-01 -1.67163D-01 -3.66805D-01 -3.50454D-02
40 -1.77220D-02 7.59668D-01 4.32130D-01 4.96945D-02 3.19861D-01 -5.10691D-01 -1.82774D-01 1.09880D-01 -4.51987D-02 -2.62967D-02
41 1.21845D-03 8.27932D-03 1.26180D-02 1.03274D-02 7.42171D-02 -2.45184D-02 -2.22763D-02 -1.57637D-02 4.55549D-02 2.65596D-03
42 -4.18907D-01 -1.48170D-02 -6.52377D-02 -2.69729D-01 -5.34128D-02 6.80330D-02 5.93568D-02 -5.39114D-02 2.30064D-03 -4.61123D-04
43 5.95978D-03 4.67059D+00 -2.06905D+00 -2.03705D+00 2.44703D-01 -1.98012D+00 -5.98920D-01 -6.48459D+01 5.17647D+01 3.62742D+01
44 -6.08440D-03 8.77921D+00 -8.03498D+00 -4.20733D+00 -1.35193D+00 -1.28220D+00 -1.14923D+00 4.08395D+01 -5.05422D+01 -3.12908D+01
45 -3.96559D-03 4.04643D+00 -3.02449D+00 -3.77236D+00 -8.51122D-01 -6.51174D-01 1.37748D+00 3.05229D+01 -3.27556D+01 -2.33451D+01
31 32 33 34 35 36 37 38 39 40
----- ----- ----- ----- -----
31 1.53346D+02
32 -1.38885D+02 2.62369D+02
33 -2.16855D+00 2.05906D+00 2.55477D+01
34 9.84636D-01 7.91858D-01 -2.37941D-01 1.12102D+02
35 -5.05395D-01 1.66765D+00 -2.13600D-01 1.11018D+02 3.00995D+02
36 -1.61249D-01 -1.84219D-01 -3.87741D+00 -3.87163D+00 -1.14882D+01 2.46287D+01
37 8.27728D-01 -1.23059D+00 -2.20880D-02 3.64525D-01 -1.72706D+00 5.69944D-02 1.54403D+02
38 -1.31293D+00 1.96763D+00 3.74005D-02 9.85344D-01 3.72172D-01 -1.80462D-02 -1.42933D+02 2.65547D+02
39 -2.00412D-01 3.18307D-01 -6.47680D-01 7.56095D-02 2.33228D-01 4.75055D-01 -6.67415D+00 1.08136D+01 2.65248D+01
40 1.38638D+00 -8.63039D-01 -1.51079D-01 4.61257D-01 1.55063D+00 -1.30941D-02 7.89092D-01 -1.48796D+00 1.02668D-02 3.58656D+02
41 7.52236D-01 6.26357D-01 -8.53299D-03 -1.36727D+00 -3.49088D-01 -3.87835D-02 1.56827D+00 -1.19637D-01 -2.23730D-02 2.41369D+01
42 -2.72446D-01 9.40336D-02 -4.07112D+00 -1.40441D-01 -1.56950D-01 3.38024D-02 -2.14363D-01 2.07927D-01 -6.69806D-02 -9.30260D+00
43 -2.16141D-02 -4.33189D-02 2.27740D-02 -1.84513D+00 2.12207D+00 -1.79280D+00 2.39752D-01 1.56250D-01 -9.90950D-02 2.97491D-02
44 1.55079D-01 9.83554D-03 -2.80778D-02 8.68127D-01 2.34264D-01 3.18652D-01 9.49099D-02 3.24988D-02 3.54054D-02 1.39597D-02
45 -2.01043D-01 3.66435D-01 4.10445D-02 -1.40840D+00 1.78425D+00 5.16155D-01 -2.27820D-01 6.06670D-01 1.59999D-02 -1.13408D-01
41 42 43 44 45
----- ----- ----- ----- -----
41 5.96120D+01
42 -4.34045D-01 2.53027D+01
43 1.28799D-01 -4.51956D-02 2.46833D+02
44 -1.89739D-02 -4.09149D-02 -1.89535D+02 2.31894D+02
45 1.36134D-01 2.83436D-02 -1.31992D+02 1.41575D+02 1.00133D+02
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3 4 5 6
Frequency -128.28 -98.19 -59.57 -3.46 22.18 40.47
1 0.05216 -0.08291 -0.01607 -0.01215 -0.01296 -0.01479
2 0.06304 -0.00870 0.07076 -0.00073 -0.01033 -0.00709
3 -0.02133 -0.01453 0.02094 -0.09346 -0.05071 0.13551
4 0.05088 -0.08383 -0.01485 -0.01265 -0.01481 -0.01797
5 0.05829 0.01348 0.04980 0.01136 0.00491 0.01583
6 -0.00896 0.00696 -0.00397 -0.08430 -0.06954 0.09042
7 0.04378 -0.06151 -0.03218 -0.00245 -0.00195 0.00063
8 0.05597 0.02781 0.03762 0.01835 0.01312 0.03048
9 0.01774 0.02794 -0.02290 -0.07310 -0.03269 0.01226
10 0.04344 -0.04654 -0.05510 0.00960 0.01382 0.01982
11 0.05775 0.01837 0.04810 0.01263 0.00517 0.02121
12 0.01984 0.02070 -0.01587 -0.07171 0.02432 -0.02220
13 0.04158 -0.04694 -0.05666 0.00984 0.01511 0.02222
14 0.05927 -0.00440 0.06809 0.00003 -0.00979 -0.00350
15 0.00301 -0.00172 0.00643 -0.08204 0.04494 0.01682
16 0.04728 -0.06617 -0.03890 -0.00078 0.00227 0.00497
17 0.06487 -0.01672 0.08130 -0.00648 -0.01722 -0.01721
18 -0.01288 -0.01680 0.02629 -0.09214 0.00695 0.09813
19 0.03564 -0.01846 -0.06682 0.02394 0.03455 0.05106
20 0.05885 -0.01826 0.07422 -0.00650 -0.01892 -0.01794
21 0.00195 -0.00498 0.00940 -0.08182 0.12322 -0.03757
22 0.03893 -0.05863 -0.02918 -0.00267 -0.00317 -0.00066
23 0.05424 0.05173 0.00337 0.03041 0.02969 0.05041
24 0.05027 0.06136 -0.04889 -0.05766 -0.04698 -0.03384
25 0.04536 -0.03638 -0.05553 0.01079 0.00638 -0.00019
26 0.04097 0.04544 -0.01501 0.03188 0.02599 0.05086
27 0.08856 0.10842 -0.05034 -0.03887 -0.02240 -0.03417
28 0.02914 -0.08131 0.00146 -0.01865 -0.01569 -0.00078
29 0.06341 0.07321 -0.00475 0.04146 0.05255 0.06688
30 0.03541 0.03368 -0.06857 -0.06276 -0.08611 -0.07539
31 0.05208 -0.09537 -0.00126 -0.02067 -0.02387 -0.02810
32 0.06325 -0.01679 0.08129 -0.00627 -0.01758 -0.01668
33 -0.03924 -0.02823 0.03595 -0.10177 -0.07982 0.19857
34 0.05446 -0.10090 -0.00091 -0.02148 -0.02639 -0.03883
35 0.05659 0.02207 0.04366 0.01535 0.00822 0.02677
36 -0.01835 0.00975 -0.00789 -0.08610 -0.11315 0.11924
37 0.04298 -0.03134 -0.07019 0.01829 0.02431 0.03375
38 0.05686 0.02809 0.03865 0.01848 0.01107 0.03363
39 0.03577 0.03581 -0.02833 -0.06285 0.05268 -0.07994
40 0.04676 -0.06498 -0.03994 -0.00028 0.00369 0.00721
41 0.06971 -0.03255 0.09947 -0.01615 -0.02871 -0.03547
42 -0.02321 -0.03082 0.04483 -0.09939 0.02299 0.13025
43 0.02145 -0.09663 0.01987 -0.02895 -0.02121 0.00522
44 0.07134 0.08359 0.01234 0.03959 0.05525 0.07096
45 0.01123 -0.00610 -0.06500 -0.07670 -0.09925 -0.07287
7 8 9 10 11 12
Frequency 74.33 151.49 158.45 198.85 306.99 362.04
1 0.01362 0.01950 0.03447 0.00204 -0.05128 -0.02550
2 -0.01119 -0.01055 -0.02363 -0.00682 -0.04693 0.01631
3 0.00079 0.05112 -0.01090 0.01188 -0.01396 -0.00202
4 0.01433 0.01645 0.03359 0.00550 -0.05121 -0.01279
5 -0.01854 -0.02267 -0.04468 -0.00880 0.02808 -0.00759
6 0.00536 -0.04142 0.00486 0.14025 -0.03105 -0.00491
7 0.00985 0.01001 0.02477 0.00787 0.00818 0.01087
8 -0.02204 -0.02584 -0.05078 -0.00452 0.06767 -0.00595
9 0.01472 -0.11224 0.05139 0.03714 -0.01441 -0.00273
10 -0.00022 0.00071 0.01701 0.00567 0.05344 -0.08280
11 -0.01810 -0.02275 -0.05225 -0.00583 0.02613 0.02727
12 0.01755 -0.14680 0.08423 -0.07612 -0.01731 0.00812
13 -0.00010 0.00103 0.00981 0.00392 0.05211 -0.09897
14 -0.01060 -0.01014 -0.02662 -0.00517 -0.04085 0.03200
15 0.00084 -0.04132 0.04076 -0.10456 0.00295 0.00387
16 0.00610 0.01415 0.02691 0.00124 0.01423 -0.09541
17 -0.00729 -0.00635 -0.01560 -0.00633 -0.07269 0.04042
18 -0.00499 0.06962 0.00018 -0.13952 0.02491 0.00168
19 -0.01086 -0.04263 -0.09061 -0.01988 -0.06639 0.00387
20 -0.00650 0.00904 0.01765 0.00608 0.00065 -0.05184
21 -0.02035 0.02722 -0.02402 0.05637 -0.00001 -0.00087
22 0.01289 0.01335 0.02104 0.00918 0.02883 0.07312
23 -0.04301 -0.00276 0.02353 0.01197 0.05649 -0.00259
24 0.01501 -0.01140 -0.00339 0.01107 0.00401 -0.00126
25 -0.00147 0.07387 0.07113 0.00533 -0.02938 0.12762
26 -0.10770 0.00557 0.07647 0.01933 0.01327 0.03618
27 0.13866 0.06902 -0.03863 -0.01151 0.00837 -0.00035
28 0.03360 -0.05183 -0.03896 0.01928 0.14047 0.09368
29 0.00888 0.01552 0.07579 0.02140 -0.00590 -0.00321
30 -0.14770 0.03353 -0.04339 -0.02519 0.02257 -0.00260
31 0.01911 0.02729 0.04445 0.00446 -0.10008 0.01463
32 -0.00717 -0.00595 -0.01700 -0.00512 -0.08028 0.04612
33 -0.00064 0.12716 -0.04852 0.04468 -0.01357 0.00221
34 0.01254 0.01804 0.04396 0.00206 -0.09781 -0.01778
35 -0.01784 -0.02273 -0.05195 -0.00105 0.05029 -0.00391
36 0.00629 -0.02983 -0.03687 0.28564 -0.02221 0.00595
37 -0.00395 -0.00721 0.00556 0.00588 0.10374 -0.13443
38 -0.02062 -0.02626 -0.06224 -0.00409 0.06103 -0.00987
39 0.02672 -0.19745 0.10929 -0.10271 -0.02844 0.02280
40 0.00500 0.01659 0.02560 -0.00098 0.01910 -0.10041
41 -0.00039 -0.00099 -0.00601 -0.00894 -0.12460 0.08445
42 -0.01439 0.17130 -0.03553 -0.21655 0.05819 0.00680
43 0.05005 -0.10061 -0.05664 0.03675 0.19380 0.11270
44 0.07651 0.00587 0.01730 0.02476 0.09329 0.02281
45 -0.22331 -0.03082 0.01410 -0.00368 -0.03604 -0.00917
13 14 15 16 17 18
Frequency 405.47 432.56 477.54 502.78 557.80 656.86
1 0.08038 0.02312 0.00545 -0.02791 -0.02315 -0.06083
2 0.05078 0.02365 0.01598 0.00305 0.00389 0.11997
3 -0.03565 0.11632 -0.07511 -0.02841 -0.01110 0.00221
4 0.07332 0.01541 0.00638 -0.02347 -0.02070 -0.05723
5 0.05125 0.05616 0.03008 0.06304 0.06749 0.01726
6 -0.00763 -0.02542 0.08922 0.05316 -0.02469 -0.00373
7 -0.00090 0.00016 0.00302 -0.00207 0.00878 -0.08651
8 0.01468 0.04596 0.02463 0.05565 0.05127 -0.03520
9 0.03656 -0.09274 -0.01608 -0.03793 0.12881 0.00751
10 -0.02099 0.01358 0.00627 0.01906 0.01890 0.03399
11 0.00904 0.03151 0.02498 0.04948 0.06041 -0.09191
12 -0.05028 0.10109 -0.02710 -0.00842 0.00862 0.00076
13 -0.02162 0.00778 0.01111 0.02412 0.01778 0.04369
14 -0.01601 -0.01135 -0.00265 -0.00830 -0.00324 -0.00589
15 -0.01043 -0.02883 0.12019 0.08177 -0.12880 -0.00427
16 0.05322 0.02958 0.01731 0.00872 0.01323 0.07303
17 0.04860 0.00949 0.00531 -0.01987 -0.01972 0.04831
18 0.03597 -0.08725 0.00792 -0.00918 0.04630 -0.00106
19 -0.03517 -0.02804 -0.01348 -0.01426 -0.01255 0.00188
20 -0.10027 -0.04887 -0.02189 -0.00869 -0.00940 -0.00950
21 0.00165 0.00277 -0.01028 -0.00619 0.00923 -0.00002
22 -0.02743 -0.00077 0.00579 0.01734 0.03064 -0.07205
23 0.02528 0.00655 -0.00815 -0.03362 -0.06932 -0.01069
24 0.03572 -0.05799 -0.04550 -0.02947 0.03815 0.00769
25 -0.07449 0.01011 0.02839 0.06346 0.06578 0.05124
26 0.01197 -0.01665 -0.01052 -0.03189 -0.02223 0.07463
27 -0.00393 0.01214 -0.00730 0.02167 -0.03698 0.02698
28 0.01002 -0.02396 -0.03260 -0.04364 -0.05776 0.01922
29 0.03330 -0.01689 -0.03354 -0.01168 -0.03272 -0.08152
30 -0.01422 0.02776 0.04266 -0.04513 -0.01592 -0.03288
31 0.07312 0.00020 -0.01007 -0.07132 -0.06780 -0.09423
32 0.04702 0.00690 0.00808 -0.02567 -0.02539 0.09730
33 -0.07990 0.26987 -0.21095 -0.09622 -0.01620 0.01560
34 0.11746 -0.00069 -0.02872 -0.03722 -0.07234 0.05591
35 0.03040 0.06448 0.05244 0.06997 0.08869 -0.03459
36 -0.02775 -0.03248 0.16764 0.10189 -0.13086 0.00723
37 -0.00368 0.04901 0.02262 0.05840 0.06476 0.06840
38 0.02395 0.04838 0.04315 0.07778 0.09138 -0.06865
39 -0.10594 0.26471 -0.15318 -0.07033 0.01401 -0.00785
40 0.04885 0.02552 0.01403 0.00809 0.01844 0.07896
41 0.12092 0.02757 0.01244 -0.04438 -0.04196 -0.02526
42 0.08368 -0.16693 -0.07784 -0.08799 0.18490 0.00658
43 0.06592 -0.07713 -0.15515 0.01442 -0.14231 0.14824
44 -0.02237 0.03387 0.22566 -0.36250 -0.01681 0.04194
45 0.15764 -0.13438 -0.54345 0.57034 -0.17586 -0.01395
19 20 21 22 23 24
Frequency 692.96 709.12 757.55 818.60 844.68 924.62
1 -0.00058 -0.08773 -0.01498 -0.00742 -0.01344 -0.00390
2 -0.00403 0.09568 0.01248 0.00818 0.03898 -0.00045
3 0.10908 0.00926 -0.03846 0.04296 -0.00254 -0.00893
4 -0.00191 -0.05851 -0.00974 -0.00397 -0.01320 0.00403
5 0.01442 -0.06076 0.00924 0.00898 0.08560 0.00559
6 -0.08557 -0.00157 -0.04276 0.06480 0.00376 0.10182
7 -0.00084 0.04684 0.00514 -0.00454 -0.07364 0.00087
8 0.00451 -0.02294 0.00286 0.00020 -0.01538 0.00130
9 0.07932 0.01813 -0.06713 -0.11307 0.00802 -0.01759
10 -0.00610 0.07778 0.00742 0.00375 -0.07943 0.00322
11 0.01413 -0.04019 0.00509 -0.00290 -0.06830 0.00019
12 -0.07833 -0.00805 -0.01279 -0.00027 0.00144 -0.04566
13 0.00418 0.05460 0.01219 0.00066 -0.05787 0.00367
14 -0.00639 0.06915 0.00584 -0.00209 -0.11417 0.00259
15 0.11208 0.00006 0.05482 -0.04394 0.00123 0.04834
16 -0.00247 -0.02125 0.00443 0.00323 0.08584 -0.00859
17 -0.00806 0.06221 0.00248 -0.00234 -0.02131 -0.00178
18 -0.07725 -0.00017 -0.03161 0.06739 -0.00578 -0.09822
19 -0.00007 -0.01467 -0.00217 0.00026 0.01780 -0.00061
20 0.00198 -0.03333 -0.00310 0.00056 0.02769 -0.00036
21 -0.00081 0.00048 -0.00428 0.00159 -0.00028 -0.00324
22 0.00538 0.08415 0.02275 0.00984 0.05535 -0.00242
23 -0.02886 0.01077 -0.07035 -0.04629 -0.01553 -0.00465
24 0.06653 -0.02335 0.16752 0.11831 -0.02558 0.01474
25 0.00599 -0.02450 -0.00626 -0.00588 0.01538 -0.00108
26 0.00768 -0.08089 0.00302 0.00683 -0.06488 0.00369
27 -0.01940 -0.02230 -0.05445 -0.03325 -0.02227 -0.00228
28 -0.00178 -0.00230 -0.00757 0.00624 0.03575 0.00368
29 -0.00306 0.07550 0.02673 0.01830 0.09217 -0.00118
30 -0.01242 0.03403 -0.02405 -0.01542 0.03970 -0.00275
31 -0.01599 -0.02916 -0.01189 -0.03004 -0.14818 -0.00680
32 -0.01301 0.13810 0.01076 -0.00113 -0.05051 -0.00327
33 0.03789 -0.01923 0.34853 -0.48994 0.01908 0.06315
34 -0.01003 -0.02343 -0.02192 -0.00537 0.03173 0.01617
35 0.00918 -0.07573 0.03449 -0.00372 0.06417 -0.02721
36 -0.30816 -0.05456 0.42265 -0.24873 -0.01092 -0.57574
37 0.00073 0.03179 0.01085 0.00669 -0.05894 0.00562
38 0.02948 -0.07092 0.00006 -0.01071 -0.05492 -0.01129
39 -0.30100 -0.03839 0.14266 0.21544 -0.01332 0.23448
40 -0.01003 -0.01347 0.01239 -0.00758 0.07845 0.01017
41 -0.00896 -0.04806 -0.01753 -0.01059 0.02685 -0.01595
42 -0.34897 -0.02458 0.19990 -0.33542 0.01661 0.54636
43 -0.00780 -0.14276 -0.01156 0.01192 -0.08739 0.00254
44 0.02193 -0.06388 0.04752 0.04240 -0.00773 0.00442
45 -0.05679 0.02369 -0.06404 -0.03977 -0.00346 -0.00837
25 26 27 28 29 30
Frequency 943.17 996.12 1021.38 1105.03 1116.33 1128.82
1 -0.00101 -0.00528 0.00960 -0.04799 0.00814 -0.05826
2 0.00017 -0.00019 -0.02028 0.06852 0.05912 0.06992
3 -0.02563 -0.10954 0.00300 0.00116 0.00084 0.00329
4 0.00300 0.00545 0.06806 0.02150 0.01913 0.09058
5 -0.00062 0.00532 0.14892 -0.00646 -0.03986 0.02275
6 0.04055 0.05518 -0.00591 0.00026 -0.00356 -0.00517
7 -0.00554 0.00041 -0.00169 0.11071 -0.05274 0.04172
8 -0.00228 0.00104 -0.00242 0.01535 0.00375 -0.02190
9 -0.07251 0.00517 0.00385 -0.01081 0.00485 -0.00095
10 0.00622 0.00234 0.08092 -0.00262 0.04534 -0.05318
11 -0.00192 -0.00092 -0.13926 -0.01811 0.04018 0.04670
12 0.13387 -0.02841 -0.00423 0.00186 -0.00527 0.00523
13 -0.00138 0.00172 0.00711 -0.06013 -0.02459 0.02402
14 0.00240 -0.00090 0.01832 -0.12835 -0.10600 0.02254
15 -0.03636 -0.00252 0.00017 0.00110 0.00108 -0.00236
16 -0.00704 -0.00496 -0.14835 -0.01193 -0.08478 -0.01485
17 -0.00045 -0.00169 -0.00966 -0.00315 -0.01674 -0.08052
18 -0.01300 0.08044 0.00368 0.00035 0.00261 0.00079
19 0.00006 -0.00011 0.00104 0.00665 0.00234 -0.00228
20 -0.00013 0.00003 0.00159 0.01381 0.01050 -0.00074
21 0.00250 0.00061 -0.00002 -0.00010 -0.00009 0.00012
22 0.00195 -0.00155 -0.00410 0.09084 -0.03187 -0.02197
23 -0.01611 -0.00086 0.00133 0.09470 -0.03411 -0.01016
24 0.04589 -0.00025 -0.00250 0.03598 -0.01155 -0.01274
25 -0.00358 -0.00006 -0.00133 -0.04308 0.01792 -0.00218
26 0.00346 0.00132 -0.00120 0.03720 -0.01752 0.00040
27 -0.00936 0.00049 0.00094 0.01621 -0.00799 0.00179
28 0.00393 0.00171 -0.00184 -0.03177 0.00914 -0.00924
29 0.00824 -0.00098 0.00095 -0.08258 0.03098 0.00635
30 -0.00429 -0.00013 0.00155 -0.03563 0.01341 0.00558
31 0.00711 0.00385 -0.01352 -0.03328 0.27676 -0.12635
32 0.00458 -0.00135 -0.02757 0.08667 0.24552 0.02616
33 0.12676 0.62744 -0.01582 0.00173 -0.01085 -0.00752
34 0.01114 0.02004 0.02773 0.00152 0.21725 0.38312
35 -0.01399 -0.01617 0.17539 0.01462 -0.13075 -0.11025
36 -0.20012 -0.31678 0.03257 0.00196 0.01976 0.02632
37 0.00717 0.00307 0.05742 0.01367 0.47512 -0.23342
38 0.03871 -0.00723 -0.16407 -0.01458 0.32937 -0.07679
39 -0.75434 0.12864 -0.01091 -0.00836 0.02654 -0.00225
40 -0.00354 -0.02012 -0.15534 -0.02299 -0.08921 0.02424
41 -0.00301 -0.00242 -0.00919 0.04627 -0.03859 -0.58234
42 0.09941 -0.46117 0.00850 0.00555 0.00895 -0.00256
43 0.01225 -0.00311 -0.00316 -0.15799 0.06114 0.09870
44 0.01934 -0.00210 0.00700 -0.19419 0.08139 0.10947
45 -0.00567 -0.00386 -0.01299 -0.06650 0.01888 0.01403
31 32 33 34 35 36
Frequency 1199.18 1212.82 1301.99 1313.06 1348.54 1458.07
1 -0.06826 -0.01613 0.05304 -0.00233 -0.06504 -0.04828
2 -0.02739 0.03307 0.01808 -0.04138 -0.04518 0.03745
3 0.00329 -0.00017 -0.00192 0.00059 0.00111 0.00098
4 0.05089 -0.02926 -0.02826 -0.00473 0.10299 0.05876
5 -0.02027 0.00775 0.02638 -0.01104 -0.04005 0.03207
6 -0.00338 0.00165 0.00158 0.00032 -0.00051 0.00017
7 0.02267 0.13407 -0.00043 -0.08961 0.02055 -0.02756
8 0.00126 0.00991 -0.10293 0.07995 0.05220 -0.14276
9 0.00037 0.00304 -0.00332 0.00314 0.00053 -0.00479
10 0.02141 0.02363 0.01748 -0.03718 -0.10263 -0.06940
11 0.01780 -0.00206 -0.00266 -0.03245 -0.06445 0.05964
12 -0.00039 0.00013 -0.00263 0.00073 0.00146 0.00326
13 0.00443 -0.02985 -0.10132 0.06131 0.04879 0.12925
14 -0.01304 -0.06696 0.07755 -0.00808 -0.01750 -0.00157
15 -0.00031 -0.00017 0.00476 -0.00202 -0.00193 -0.00424
16 -0.00985 0.00737 0.02953 -0.00532 0.00495 -0.02651
17 0.04224 0.00197 -0.02350 0.01929 0.12052 -0.06746
18 0.00029 -0.00065 -0.00110 0.00032 0.00096 0.00097
19 -0.00015 0.00216 0.00124 -0.00025 0.00129 -0.00328
20 0.00023 0.00513 -0.00199 -0.00040 -0.00103 -0.00052
21 -0.00001 0.00005 -0.00011 0.00000 -0.00003 0.00008
22 -0.01112 -0.07343 0.06740 0.11215 -0.01973 0.02822
23 -0.00859 -0.04683 0.05979 0.08087 -0.01003 0.02345
24 -0.00490 -0.02168 0.00857 0.02494 -0.00270 -0.00269
25 0.00534 0.01639 -0.00797 0.01067 0.00604 -0.01064
26 -0.00975 -0.02510 -0.01842 -0.04282 -0.00162 0.00324
27 -0.00406 -0.00956 -0.00589 -0.01827 -0.00140 0.00337
28 -0.01578 -0.03643 -0.04193 -0.07237 0.00220 -0.00266
29 0.00438 0.02133 -0.02459 -0.03767 0.00622 -0.00438
30 0.00456 0.01592 -0.00458 -0.00848 0.00232 -0.00059
31 -0.54124 0.06842 -0.19740 0.21524 -0.05877 0.05091
32 -0.34789 0.09446 -0.15328 0.10598 -0.04180 0.11106
33 0.00272 0.00492 0.01169 -0.00415 -0.00128 -0.00120
34 0.37614 -0.28168 -0.14543 0.18804 -0.31881 -0.25415
35 -0.16771 0.12336 0.08043 -0.10324 0.15364 0.17971
36 0.02064 -0.02507 -0.00906 -0.00803 -0.01331 -0.00967
37 0.13185 -0.15956 0.37097 -0.12251 0.28457 0.00550
38 0.09348 -0.13311 0.23744 -0.08632 0.20092 0.11954
39 0.00282 -0.01360 0.01066 0.00434 0.00362 0.01307
40 -0.04260 -0.00439 0.04875 -0.00698 0.03960 -0.06220
41 0.44383 0.12092 -0.25084 0.03553 -0.30460 0.35859
42 0.00714 0.00146 -0.00892 -0.00082 -0.00313 0.00665
43 0.12313 0.42257 0.23443 0.33156 0.01592 0.04121
44 0.13259 0.40637 0.20612 0.30747 0.01169 0.02611
45 0.02491 0.15143 0.07810 0.09435 0.01750 0.02294
37 38 39 40 41 42
Frequency 1520.13 1612.35 1630.13 1816.32 3165.65 3193.38
1 0.10284 0.03452 -0.11641 -0.00429 -0.01809 0.03948
2 0.07109 0.10206 -0.03327 -0.00496 0.02799 -0.05592
3 -0.00315 -0.00130 0.00249 0.00027 0.00033 -0.00061
4 0.02211 0.05151 0.13561 0.00229 -0.02924 -0.01686
5 -0.06502 -0.08418 -0.03117 0.00414 -0.06581 -0.03294
6 -0.00020 -0.00094 -0.00275 -0.00051 0.00253 0.00129
7 -0.08488 -0.01162 -0.09085 0.01336 -0.00176 -0.00131
8 -0.00034 0.12720 -0.00166 -0.01985 0.00118 -0.00003
9 0.00201 0.00411 0.00230 -0.00366 0.00006 -0.00003
10 0.05478 -0.03854 0.11945 0.00220 -0.00218 -0.01375
11 0.06080 -0.07643 0.04538 0.00933 0.00283 0.01912
12 -0.00025 -0.00056 -0.00313 0.00048 0.00016 0.00092
13 0.03877 -0.01583 -0.11021 -0.00089 0.00011 0.00176
14 -0.08614 0.07472 0.01955 -0.00271 0.00112 0.00038
15 -0.00203 0.00114 0.00371 0.00035 -0.00001 -0.00004
16 -0.07663 -0.00166 0.05726 0.00122 0.01762 -0.01884
17 0.05161 -0.15114 -0.00891 0.00372 0.00032 -0.00036
18 0.00201 -0.00079 -0.00161 0.00005 -0.00045 0.00055
19 -0.00116 0.00063 0.00086 -0.00025 0.00003 0.00002
20 0.00220 0.00025 -0.00077 -0.00029 0.00004 0.00010
21 0.00004 0.00000 -0.00005 0.00000 -0.00000 0.00000
22 0.01642 -0.01452 0.01117 -0.13508 -0.00001 -0.00033
23 0.01007 0.00060 0.00284 0.16987 -0.00163 -0.00094
24 0.00409 0.00612 0.00041 0.07422 -0.00054 -0.00039
25 0.00437 0.01215 0.00129 0.08263 0.00002 -0.00009
26 -0.00724 -0.00969 -0.00296 -0.10801 0.00032 0.00020
27 -0.00296 -0.00559 -0.00073 -0.04844 0.00012 0.00008
28 -0.00243 -0.00032 -0.00133 0.01568 0.00017 0.00024
29 -0.00209 0.00137 0.00022 -0.00732 0.00051 0.00035
30 -0.00105 -0.00055 -0.00014 -0.00472 -0.00005 0.00003
31 -0.33928 -0.14484 0.09570 0.00693 0.22554 -0.44203
32 -0.22984 -0.01090 0.11869 0.00430 -0.33274 0.64582
33 0.01074 0.00566 -0.00183 0.00289 -0.00391 0.00671
34 -0.27912 -0.17539 -0.17414 0.01401 0.35074 0.17683
35 0.06815 0.01388 0.11336 0.00722 0.76486 0.37658
36 -0.00251 -0.00617 -0.00428 0.00381 -0.03154 -0.01550
37 -0.24030 0.10088 -0.12244 -0.02474 0.02095 0.14703
38 -0.13989 0.01303 -0.12675 -0.00295 -0.03269 -0.21472
39 0.00017 -0.00133 -0.00054 0.00155 -0.00140 -0.00901
40 -0.06477 -0.03192 0.06184 0.00085 -0.20189 0.23509
41 -0.19210 0.20926 0.03280 -0.00346 -0.01597 0.01512
42 0.00790 0.00216 -0.00176 -0.00167 0.00513 -0.00659
43 0.02177 -0.00646 0.01621 -0.10272 0.00164 0.00088
44 0.01343 -0.00874 0.01124 -0.09021 0.00362 0.00107
45 0.01693 0.00802 0.01203 -0.03445 0.00405 0.00198
43 44 45
Frequency 3210.23 3231.52 3809.98
1 0.00723 0.01540 0.00005
2 -0.01412 -0.02369 -0.00017
3 -0.00017 -0.00024 -0.00003
4 0.00420 -0.00354 0.00028
5 0.00980 -0.00809 0.00068
6 -0.00043 0.00020 -0.00006
7 -0.00074 0.00049 0.00014
8 -0.00102 0.00110 0.00029
9 0.00002 -0.00002 0.00012
10 -0.02201 0.03932 0.00003
11 0.03270 -0.05636 -0.00034
12 0.00145 -0.00237 0.00007
13 0.00080 -0.00203 0.00011
14 0.00264 0.00079 -0.00001
15 0.00001 0.00008 -0.00002
16 0.07091 0.03356 0.00002
17 0.00627 0.00262 -0.00003
18 -0.00192 -0.00090 0.00002
19 -0.00013 -0.00001 0.00000
20 -0.00025 0.00009 0.00000
21 -0.00000 0.00000 -0.00000
22 -0.00068 -0.00007 0.00217
23 0.00035 -0.00141 -0.00201
24 0.00016 -0.00044 -0.00119
25 -0.00015 -0.00031 -0.00070
26 -0.00001 0.00086 0.00098
27 -0.00001 0.00033 0.00046
28 0.00003 -0.00019 0.03832
29 -0.00005 0.00019 -0.03824
30 0.00003 0.00006 -0.02543
31 -0.09138 -0.18532 -0.00030
32 0.13824 0.27340 0.00098
33 0.00148 0.00281 -0.00005
34 -0.05712 0.04177 0.00159
35 -0.12630 0.09103 -0.00266
36 0.00495 -0.00374 0.00298
37 0.25191 -0.45196 -0.00130
38 -0.36942 0.66013 0.00147
39 -0.01689 0.03019 0.00029
40 -0.81070 -0.38798 -0.00026
41 -0.06500 -0.03361 -0.00012
42 0.02222 0.01134 0.00002
43 -0.00094 0.00211 -0.63056
44 -0.00016 -0.00149 0.61137
45 -0.00069 0.00100 0.40486
----------------------------------------------------------------------------
Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -128.277 || 0.101 0.236 -0.100
2 -98.195 || -0.253 0.127 -0.108
3 -59.568 || 0.027 0.116 0.025
4 -3.458 || 0.037 0.055 0.064
5 22.179 || -0.027 -0.014 -0.093
6 40.469 || -0.000 0.012 0.109
7 74.333 || -0.031 -0.189 0.274
8 151.487 || -0.235 -0.047 -0.185
9 158.446 || -0.095 -0.303 0.121
10 198.854 || 0.042 -0.100 0.042
11 306.987 || 0.336 0.306 -0.039
12 362.039 || -0.242 0.061 0.017
13 405.475 || 0.280 0.115 0.262
14 432.563 || -0.024 0.198 -0.211
15 477.538 || 0.265 -0.291 1.111
16 502.782 || 0.057 -0.286 0.742
17 557.798 || -0.143 0.035 -0.105
18 656.856 || -0.288 0.204 0.093
19 692.957 || -0.090 0.051 0.477
20 709.121 || 0.458 0.291 -0.177
21 757.553 || 0.217 -0.082 0.997
22 818.605 || 0.036 -0.019 -0.363
23 844.678 || 0.499 1.013 0.214
24 924.620 || -0.145 -0.003 0.147
25 943.169 || 0.069 0.075 -0.380
26 996.124 || -0.053 -0.036 -0.034
27 1021.379 || -0.042 0.122 -0.032
28 1105.028 || -0.203 0.037 -0.269
29 1116.332 || -0.564 -0.623 -0.034
30 1128.819 || -0.016 0.060 -0.022
31 1199.183 || 0.110 0.167 0.071
32 1212.822 || -0.589 0.043 0.198
33 1301.991 || 1.579 1.323 0.494
34 1313.059 || 2.254 2.043 0.714
35 1348.538 || -0.095 0.176 -0.001
36 1458.072 || 0.448 1.045 0.138
37 1520.126 || -0.538 -0.312 0.116
38 1612.353 || -0.107 0.844 0.046
39 1630.129 || 0.124 -0.217 0.027
40 1816.324 || -2.044 1.484 0.837
41 3165.651 || -0.237 0.061 0.003
42 3193.376 || 0.116 0.005 0.010
43 3210.232 || 0.021 -0.260 -0.002
44 3231.522 || -0.634 0.475 0.039
45 3809.981 || -0.452 0.753 0.468
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -128.277 || 0.003293 0.076 3.210 1.023
2 -98.195 || 0.003974 0.092 3.874 1.234
3 -59.568 || 0.000636 0.015 0.620 0.197
4 -3.458 || 0.000367 0.008 0.358 0.114
5 22.179 || 0.000416 0.010 0.405 0.129
6 40.469 || 0.000519 0.012 0.506 0.161
7 74.333 || 0.004851 0.112 4.729 1.507
8 151.487 || 0.003969 0.092 3.869 1.233
9 158.446 || 0.005006 0.115 4.880 1.555
10 198.854 || 0.000582 0.013 0.568 0.181
11 306.987 || 0.009008 0.208 8.781 2.797
12 362.039 || 0.002719 0.063 2.651 0.844
13 405.475 || 0.006925 0.160 6.750 2.151
14 432.563 || 0.003663 0.085 3.571 1.138
15 477.538 || 0.060234 1.390 58.719 18.706
16 502.782 || 0.027534 0.635 26.841 8.551
17 557.798 || 0.001419 0.033 1.383 0.441
18 656.856 || 0.005779 0.133 5.634 1.795
19 692.957 || 0.010332 0.238 10.072 3.209
20 709.121 || 0.014128 0.326 13.773 4.388
21 757.553 || 0.045388 1.047 44.247 14.096
22 818.605 || 0.005796 0.134 5.650 1.800
23 844.678 || 0.057309 1.322 55.867 17.798
24 924.620 || 0.001849 0.043 1.803 0.574
25 943.169 || 0.006696 0.154 6.528 2.080
26 996.124 || 0.000227 0.005 0.221 0.070
27 1021.379 || 0.000767 0.018 0.748 0.238
28 1105.028 || 0.004985 0.115 4.860 1.548
29 1116.332 || 0.030628 0.707 29.858 9.512
30 1128.819 || 0.000190 0.004 0.185 0.059
31 1199.183 || 0.001959 0.045 1.909 0.608
32 1212.822 || 0.016803 0.388 16.380 5.218
33 1301.991 || 0.194483 4.487 189.592 60.399
34 1313.059 || 0.423105 9.761 412.464 131.399
35 1348.538 || 0.001728 0.040 1.684 0.537
36 1458.072 || 0.056910 1.313 55.479 17.674
37 1520.126 || 0.017350 0.400 16.914 5.388
38 1612.353 || 0.031459 0.726 30.668 9.770
39 1630.129 || 0.002743 0.063 2.674 0.852
40 1816.324 || 0.306908 7.081 299.189 95.313
41 3165.651 || 0.002600 0.060 2.534 0.807
42 3193.376 || 0.000594 0.014 0.579 0.184
43 3210.232 || 0.002950 0.068 2.875 0.916
44 3231.522 || 0.027268 0.629 26.583 8.468
45 3809.981 || 0.042952 0.991 41.872 13.339
----------------------------------------------------------------------------
Vibrational analysis via the FX method
--- with translations and rotations projected out ---
--- via the Eckart algorithm ---
Projected Nuclear Hessian trans-rot subspace norm:1.6290D-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 5.69666D+01
2 -2.93569D+00 5.99268D+01
3 -1.09735D+00 -9.19689D-02 1.12994D+01
4 -2.72028D+01 1.67418D+00 4.38502D-01 5.58854D+01
5 -3.93474D+00 -1.10004D+01 1.44827D-01 2.64121D+00 5.95124D+01
6 4.29550D-01 -3.39014D-02 -5.32316D+00 -1.23609D+00 -6.02175D-01 1.12235D+01
7 -3.42662D+00 1.83948D+00 1.38688D-01 -1.50280D+01 9.03722D+00 1.37064D-01 5.07854D+01
8 5.79003D+00 3.17302D+00 -2.15886D-01 4.76446D+00 -2.14602D+01 -6.61785D-02 -8.35431D-01 5.70272D+01
9 2.86995D-01 9.24492D-02 6.55209D-01 8.10875D-02 -3.99337D-01 -5.24073D+00 -9.31852D-01 1.96962D+00 1.25480D+01
10 -3.69147D+00 -2.24677D+00 3.25586D-02 5.13982D+00 -1.09894D+00 -2.36738D-01 -1.26853D+01 -3.27576D+00 4.20823D-01 5.83663D+01
11 -2.46896D+00 -1.59232D+00 1.54797D-02 2.41457D+00 -4.77548D+00 -1.32396D-01 -8.02210D+00 -2.33055D+01 -1.55630D-01 -3.93992D+00
12 5.31657D-02 5.54989D-02 -3.16126D-01 -7.77504D-02 -9.52156D-02 6.65822D-01 2.27821D-01 -3.09597D-01 -5.40394D+00 -1.70268D+00
13 5.59856D+00 2.93073D+00 -7.26207D-02 -4.67681D+00 2.24562D+00 1.68338D-01 -1.82527D+00 -6.93312D+00 -1.72332D-01 -2.72495D+01
14 -1.92550D+00 -5.46467D+00 1.81694D-02 1.94785D+00 -6.63065D-01 -1.06197D-02 -2.08522D+00 1.99554D+00 1.93177D-01 -2.65723D+00
15 -1.41587D-01 -2.03815D-01 5.60597D-01 8.27901D-02 -4.96068D-02 -4.39419D-01 5.25729D-02 1.93657D-01 5.27245D-01 7.40433D-01
16 -1.44476D+01 -9.72540D+00 2.15766D-01 -1.88838D+00 -2.59428D+00 1.06378D-01 1.03783D-01 4.22752D-01 -2.48072D-02 -3.09217D+00
17 -3.74903D+00 -2.43763D+01 1.18811D-01 -6.69071D+00 1.91465D+00 1.92203D-01 5.01300D-01 -5.07176D+00 -1.74591D-01 5.67726D+00
18 1.23320D-01 2.10386D-01 -5.19668D+00 9.13987D-02 4.46884D-02 6.26587D-01 -2.59780D-02 -7.86982D-02 -4.01669D-01 9.67642D-02
19 -1.34664D-01 6.17383D-03 1.83558D-02 9.75305D-02 -7.78738D-02 -8.72747D-03 -1.83262D-01 1.19754D-01 1.04010D-02 -9.88723D-01
20 2.18773D-01 -9.38253D-02 8.09654D-03 -1.02232D-01 -4.22300D-02 -4.67419D-03 -5.20004D-02 2.57807D-02 -1.92273D-02 -8.56305D-01
21 2.49456D-02 -1.23725D-02 2.27319D-01 -1.76525D-02 5.44015D-03 -4.19850D-02 9.60483D-03 1.37649D-02 2.46874D-01 8.23838D-03
22 4.71150D-01 2.23576D-01 1.49163D-03 -1.57037D+00 1.06811D+00 1.38158D-01 -1.40741D+01 -6.75295D-01 -3.53781D-02 -1.98877D+00
23 5.92233D-01 -3.66085D-01 -9.04098D-02 1.98032D+00 9.43323D-01 -1.34784D-01 -1.39619D+00 -8.21746D+00 9.84475D-02 -2.22041D+00
24 1.15334D-01 2.62090D-02 5.99065D-01 -7.14649D-02 -5.64151D-02 -7.15790D-02 -2.38371D-01 2.66431D-01 -6.54287D+00 2.08611D-01
25 -1.81622D-01 1.39603D-01 -7.16184D-02 -3.07681D-01 -5.52443D-01 4.16192D-02 -2.82205D+00 3.01438D+00 1.31999D+00 4.87223D-02
26 9.88706D-02 2.67608D-02 6.45009D-02 3.92248D-02 8.26376D-02 3.71166D-02 1.99708D+00 -1.12822D-01 -7.12211D-01 -3.09785D-01
27 -4.61947D-02 -2.13441D-02 -6.59208D-02 1.60417D-01 1.48323D-01 2.10185D-01 9.35827D-01 -7.98586D-01 1.16351D+00 -5.22295D-02
28 6.41135D-02 6.37361D-03 3.94237D-02 -6.24014D-02 -1.07278D-01 -2.45464D-02 -1.49669D+00 -2.72587D+00 -8.74248D-01 -4.14169D-01
29 -2.06896D-01 1.44074D-01 4.00742D-02 3.56435D-02 -4.46338D-01 2.29819D-02 -1.23348D+00 -6.03039D-01 -6.57988D-01 -1.06262D-01
30 -8.31074D-02 -5.32726D-02 -2.61791D-03 -2.18480D-02 4.37331D-02 1.71673D-02 -3.50723D-01 -6.25952D-01 9.44613D-01 -1.86202D-01
31 -4.22948D+01 3.69924D+01 5.95056D-01 -4.02665D+00 8.06306D+00 7.74405D-02 -1.65615D+00 6.29338D-02 7.39606D-02 2.40240D-01
32 3.72900D+01 -7.13898D+01 -5.25487D-01 -1.03449D-01 1.22691D+00 -8.84823D-02 -4.55060D-01 -3.23294D-01 -8.86635D-02 -9.62091D-02
33 6.70343D-01 -3.68043D-01 -1.06453D+01 2.98247D-02 -4.49934D-02 9.26499D-01 4.53109D-02 -2.82631D-02 1.93662D+00 1.28590D-01
34 -2.84956D+00 -8.96543D+00 3.19787D-01 -3.02220D+01 -2.85978D+01 1.34653D+00 3.41601D+00 3.79249D+00 -2.15061D-01 -8.28119D-01
35 -3.49370D-01 6.60684D-02 8.89334D-02 -2.92616D+01 -8.17381D+01 2.81809D+00 -3.53733D+00 -5.76665D+00 1.13396D-01 4.49125D-01
36 2.69015D-01 5.73780D-02 9.63192D-01 1.44872D+00 3.58924D+00 -1.01794D+01 2.49694D-01 -3.03270D-01 5.61249D-01 2.86408D-01
37 1.92890D-01 -2.48613D-01 -1.76348D-02 -7.77079D-01 -8.13964D-01 8.59649D-02 3.52995D+00 -2.59915D+00 -8.24120D-02 -4.24017D+01
38 -5.66329D-02 5.23752D-01 2.02008D-02 1.01832D-02 -1.52425D+00 -1.54629D-01 4.50930D+00 -5.91062D+00 -3.93974D-01 3.87712D+01
39 5.38975D-02 2.40330D-02 -2.98572D-01 1.68749D-01 -4.65633D-02 1.63330D+00 -2.39436D-01 -3.97519D-01 1.19889D+00 1.69834D+00
40 -2.87541D+00 -2.95707D-01 1.73386D-01 -5.74115D-01 1.13316D-01 1.70251D-01 4.61403D-01 1.70848D-01 -4.46060D-02 -1.04074D+00
41 -8.01721D+00 7.47035D-01 2.17844D-01 -7.93079D-01 -1.29662D+00 -8.49934D-03 2.70184D-02 3.17390D-02 1.73478D-02 1.03391D+00
42 1.50780D-01 2.24251D-01 1.11024D+00 7.41321D-02 -4.71332D-02 2.10193D+00 -2.22340D-01 8.07472D-02 -1.87656D-01 2.42260D-01
43 -1.44445D-01 3.32268D-01 1.32991D-01 -2.79959D-01 -1.08880D+00 5.53680D-03 -7.51123D-01 -7.20267D-01 -2.73295D-01 2.44747D-01
44 5.94761D-02 -1.22893D-01 8.26457D-02 3.21439D-01 5.88469D-01 -5.97855D-02 3.61402D-02 3.79993D-01 3.19477D-01 2.27745D-01
45 1.97642D-02 2.43227D-01 -5.72084D-02 2.16721D-01 -7.51413D-01 -1.13111D-01 -1.21631D-02 1.71455D-01 -4.64564D-02 6.48160D-02
11 12 13 14 15 16 17 18 19 20
----- ----- ----- ----- -----
11 5.93345D+01
12 1.04668D+00 1.14794D+01
13 2.72924D+00 8.47306D-01 5.19477D+01
14 -1.00051D+01 -3.69701D-02 -4.78673D+00 4.43175D+01
15 -8.08291D-02 -5.47688D+00 -1.45527D+00 4.68114D-01 1.05496D+01
16 1.75577D+00 1.17806D-01 -1.64415D+01 1.11972D+01 4.21092D-01 6.28370D+01
17 3.45906D+00 -6.24360D-02 5.52365D+00 -1.97399D+01 -3.02685D-01 1.28666D+00 5.45558D+01
18 -9.52310D-02 6.53194D-01 4.45848D-01 -4.18956D-01 -5.41838D+00 -1.46953D+00 2.08070D-01 1.12147D+01
19 -1.87728D+00 1.88564D-02 -2.91731D+00 -1.93339D+00 2.95804D-02 4.29720D-01 5.55974D-02 1.25207D-03 2.09341D+00
20 -1.03028D+00 3.66486D-03 -2.02597D+00 -6.21545D+00 8.37368D-03 -9.16130D-01 -2.23858D+00 1.69598D-02 2.14364D+00 5.48442D+00
21 3.99401D-02 2.27043D-01 2.32623D-02 2.08941D-02 -1.18012D+00 -9.24214D-03 -2.09341D-02 2.24184D-01 -3.22382D-02 -1.97684D-02
22 -1.50652D+00 -7.78635D-02 2.41844D-01 -4.43951D-01 3.90797D-02 1.04089D-01 2.76733D-02 1.53892D-02 1.85455D-02 1.55236D-01
23 6.90959D-01 1.61448D-01 -5.06659D-01 -3.93627D-01 1.19915D-02 1.59900D-02 -2.49085D-01 -2.93693D-02 -5.29353D-02 -7.33263D-02
24 2.72504D-01 2.09538D-01 -8.44974D-02 -1.23019D-02 6.66820D-01 3.69946D-02 -3.65633D-02 -1.26932D-01 -1.18332D-02 -2.17631D-02
25 3.46439D-01 9.35551D-02 9.45216D-02 1.64370D-01 -4.38677D-02 -4.54767D-02 1.26621D-01 2.80681D-03 -3.74037D-02 -5.82288D-02
26 -4.58737D-01 9.21536D-03 1.12998D-01 -1.53725D-02 7.85162D-03 -6.53008D-03 9.71846D-02 4.15502D-03 2.74883D-02 2.26804D-02
27 -1.71349D-01 2.51586D-02 5.04333D-02 -7.67756D-02 -5.06579D-02 -2.00388D-02 1.42322D-02 1.43819D-02 3.15323D-02 3.72806D-02
28 3.03730D-01 -2.12782D-02 -1.34629D-02 1.13652D-03 5.73917D-02 -9.42042D-03 -9.55138D-02 7.04076D-03 -5.50635D-02 -4.82642D-02
29 5.10504D-02 -3.40112D-02 7.22286D-03 9.93225D-03 4.76479D-02 -3.03099D-02 2.04438D-02 8.62007D-03 -8.11535D-03 2.36169D-02
30 -3.02073D-02 1.03714D-01 1.09462D-02 -3.08173D-02 -6.40381D-02 -4.97291D-03 5.72165D-02 1.50528D-02 -7.79229D-03 -8.38940D-03
31 -2.00984D-01 -5.96723D-02 -7.13700D-01 -7.68484D-01 1.06345D-01 3.47093D+00 -3.11685D+00 -4.78713D-02 3.78411D-02 -2.49424D-01
32 3.36909D-01 8.46358D-02 1.36683D-01 -8.39721D-01 -2.77803D-02 4.87653D+00 -6.14759D+00 -3.00996D-02 4.26518D-02 -2.40885D-02
33 2.84115D-02 -2.64038D-01 -4.23577D-02 -2.93963D-02 2.05304D+00 -1.24189D-01 -3.45908D-02 1.03193D+00 9.46623D-03 -8.06491D-03
34 8.76762D-01 1.98100D-01 5.91901D-02 7.38227D-01 1.83473D-02 -1.40226D+00 -4.90211D-01 1.01275D-01 9.65666D-02 1.73233D-01
35 -1.21275D+00 4.16927D-02 5.51079D-01 7.24340D-01 -5.15195D-02 6.30401D-02 -4.68105D-01 1.42600D-01 1.12860D-01 2.77899D-01
36 1.09597D-01 1.75055D+00 -1.47095D-01 -1.50271D-01 -2.13433D-01 -1.17335D-01 1.78519D-01 1.99858D+00 -1.14901D-02 -1.96526D-02
37 3.83972D+01 1.60416D+00 -4.07994D+00 7.07798D+00 3.26336D-01 -1.33246D+00 3.69806D-01 1.30358D-01 1.86903D-01 1.57324D-02
38 -7.20977D+01 -2.67019D+00 -4.32499D-01 1.15152D+00 -2.17628D-02 -6.61715D-01 -4.28556D-01 2.51048D-02 -1.08070D-01 3.43996D-01
39 -2.54897D+00 -1.12690D+01 3.87279D-01 -3.94901D-02 1.17786D+00 1.13586D-01 -1.61257D-01 1.74084D+00 -7.98434D-02 -1.03649D-02
40 2.33033D-01 1.34544D-02 -4.68084D+00 -5.62563D-01 1.69559D-01 -9.70332D+01 -6.24587D+00 2.31688D+00 3.50798D-01 8.22880D-02
41 -1.24586D+00 -9.14838D-02 7.05513D+00 1.32239D+00 -1.83297D-01 -6.80782D+00 -1.69272D+01 1.98320D-01 1.81465D-01 2.31220D-01
42 -4.43388D-02 1.67383D+00 3.76762D-01 -2.64223D-01 1.04140D+00 2.21840D+00 2.45924D-01 -1.09034D+01 -1.99994D-02 1.47856D-02
43 3.48319D-01 -4.25807D-02 6.89935D-02 -5.69725D-02 5.15108D-02 2.13043D-01 1.40142D-01 -5.31704D-02 5.71014D-02 1.23968D-01
44 -2.33575D-01 9.21112D-02 -5.59605D-03 -3.92228D-01 -1.13140D-01 -6.59040D-02 4.83708D-01 6.23120D-02 4.11588D-02 4.12138D-02
45 1.89652D-02 8.65253D-03 1.59187D-01 9.66951D-02 3.68584D-03 1.21241D-01 -1.92578D-01 3.31832D-02 -2.55097D-03 5.42158D-02
21 22 23 24 25 26 27 28 29 30
----- ----- ----- ----- -----
21 3.41841D-01
22 4.94586D-03 5.58832D+01
23 -1.61357D-02 -1.62980D+01 6.26074D+01
24 -1.38298D-03 -8.79830D+00 1.83711D+01 2.49869D+01
25 1.61495D-03 -2.30382D+01 1.94304D+01 8.77948D+00 2.07080D+01
26 -1.41064D-04 1.96019D+01 -3.20610D+01 -1.16115D+01 -1.93993D+01 3.35097D+01
27 -2.89002D-03 8.85439D+00 -1.18876D+01 -1.07279D+01 -8.77449D+00 1.37096D+01 8.09657D+00
28 6.88188D-03 -1.22615D+01 -3.31299D+00 -5.06789D-01 2.14727D+00 1.28293D+00 3.61880D-01 2.66434D+01
29 2.20419D-02 -6.53912D+00 -1.28114D+01 -3.28501D+00 2.94230D-01 -5.43920D+00 -2.63879D+00 -6.32365D+00 2.95122D+01
30 9.43305D-03 -2.21284D+00 -3.62516D+00 -5.00438D+00 1.15956D-01 -2.85554D+00 -2.63970D-01 -6.77934D+00 1.43853D+01 9.66269D+00
31 8.02989D-03 3.61499D-01 6.55599D-01 1.43619D-01 -1.47933D-01 -1.58810D-01 -5.76075D-02 -1.97457D-01 -2.20891D-01 -4.05640D-02
32 -3.07027D-02 -4.98603D-01 -3.17946D-01 -1.90105D-01 -3.13082D-01 2.84970D-01 1.85160D-01 2.30000D-02 8.11519D-02 -5.59539D-03
33 2.18982D-03 1.20118D-02 -1.36834D-02 1.32250D-01 4.44926D-02 -3.43741D-02 -8.85973D-02 -4.33960D-02 -1.04551D-01 -4.28167D-02
34 -5.38434D-03 1.76498D-01 -2.64876D-01 -1.54874D-01 -9.19879D-02 1.12632D-01 8.64173D-03 -3.29295D-01 1.63337D-02 -4.16516D-02
35 -2.02854D-02 -6.28122D-01 -1.52753D+00 -7.19307D-01 -5.29826D-02 4.25433D-01 3.34513D-01 1.73664D-01 1.08600D+00 8.07261D-02
36 -1.22634D-01 -3.52467D-01 5.37667D-01 -7.91288D-01 2.46452D-01 -2.83590D-01 6.75783D-02 -2.11694D-01 -2.54978D-01 -2.22893D-01
37 -1.93860D-02 -5.74243D-02 -7.77645D-01 -2.89502D-01 -3.39819D-01 9.02893D-02 1.26642D-02 -1.05995D-03 4.30277D-01 2.44989D-01
38 2.49005D-03 3.60173D-01 -1.04097D+00 -4.89515D-01 -1.80706D-01 8.38373D-01 3.28466D-01 -4.15240D-02 2.77365D-01 5.27481D-02
39 -4.66636D-01 -8.17694D-02 8.49853D-01 -7.40216D-01 1.53730D-01 -2.00739D-01 -1.12800D-01 -1.74099D-01 -3.80477D-01 -5.93168D-02
40 -1.15161D-03 5.54414D-01 3.88326D-01 5.31188D-02 2.19470D-01 -4.50876D-01 -1.05312D-01 2.53410D-02 -6.05141D-02 -2.09367D-03
41 -4.53248D-03 9.43868D-02 -3.42589D-03 2.11149D-02 6.24534D-02 -1.21053D-01 -1.82212D-02 -6.19188D-02 6.79224D-02 -1.98959D-02
42 -4.18454D-01 1.60243D-01 -4.49502D-01 -4.54318D-01 -6.04642D-02 1.30334D-01 4.91951D-02 -2.16356D-02 6.78258D-02 5.39133D-02
43 2.17593D-02 4.67743D+00 -2.36421D+00 -2.16461D+00 1.14771D-01 -1.88813D+00 -6.31094D-01 -6.48929D+01 5.17602D+01 3.62608D+01
44 -2.33521D-02 8.46438D+00 -7.75274D+00 -4.12774D+00 -1.28544D+00 -1.44556D+00 -1.00900D+00 4.07360D+01 -5.05033D+01 -3.12759D+01
45 -5.62201D-03 3.85474D+00 -2.48087D+00 -3.51332D+00 -8.26906D-01 -7.50470D-01 1.44189D+00 3.05414D+01 -3.29420D+01 -2.34575D+01
31 32 33 34 35 36 37 38 39 40
----- ----- ----- ----- -----
31 1.53059D+02
32 -1.39156D+02 2.62252D+02
33 -2.16395D+00 2.12311D+00 2.55153D+01
34 6.44718D-01 7.02372D-01 -2.77650D-01 1.11718D+02
35 -7.51094D-01 1.59499D+00 -1.09154D-01 1.10925D+02 3.01043D+02
36 -1.24497D-01 -2.13688D-01 -3.81238D+00 -3.83189D+00 -1.14877D+01 2.46020D+01
37 5.79216D-01 -1.46083D+00 1.16016D-01 1.77221D-02 -1.86728D+00 8.64936D-02 1.54176D+02
38 -1.48521D+00 1.89141D+00 1.07023D-01 9.65572D-01 3.49355D-01 -1.20807D-01 -1.43122D+02 2.65433D+02
39 -1.08641D-01 1.21803D-01 -5.19491D-01 1.45799D-01 5.19214D-02 4.03439D-01 -6.79618D+00 1.05445D+01 2.62710D+01
40 1.13729D+00 -9.83659D-01 -1.46895D-01 1.38034D-01 1.44957D+00 3.24412D-03 5.11361D-01 -1.58608D+00 7.09960D-02 3.58372D+02
41 4.79040D-01 4.26321D-01 5.51716D-04 -1.44953D+00 -4.81437D-01 -8.39587D-02 1.40956D+00 -2.18909D-01 -5.69029D-02 2.40707D+01
42 -2.64125D-01 9.98161D-02 -4.11893D+00 -2.14424D-01 -9.31958D-02 1.25907D-01 -7.06749D-02 2.82184D-01 7.87636D-02 -9.27188D+00
43 -3.04758D-01 -1.90509D-01 -7.04933D-02 -2.19561D+00 1.97966D+00 -1.85261D+00 -4.82017D-03 9.77409D-02 -9.06261D-03 -2.33962D-01
44 4.65026D-02 -2.14548D-01 1.72163D-01 8.85891D-01 1.25669D-01 2.99925D-01 -1.62510D-03 -1.99121D-01 -2.79636D-01 -8.86811D-03
45 -6.21768D-02 3.22642D-01 1.09143D-01 -1.22827D+00 1.70497D+00 4.17376D-01 -3.11589D-01 3.68513D-01 -1.74067D-01 -6.21423D-02
41 42 43 44 45
----- ----- ----- ----- -----
41 5.92934D+01
42 -4.23458D-01 2.52150D+01
43 -1.97602D-02 -8.67190D-02 2.46565D+02
44 -2.25588D-01 1.35539D-01 -1.89513D+02 2.31550D+02
45 1.51065D-01 1.38964D-01 -1.31964D+02 1.41346D+02 9.99616D+01
center of mass
--------------
x = -0.00976454 y = -0.14039464 z = -0.01910813
moments of inertia (a.u.)
------------------
1284.052454443422 -795.477248244889 36.334421552415
-795.477248244889 2117.985618235284 -46.280729569721
36.334421552415 -46.280729569721 3355.909062907836
Rotational Constants
--------------------
A= 0.074982 cm-1 ( 0.107880 K)
B= 0.023201 cm-1 ( 0.033381 K)
C= 0.017915 cm-1 ( 0.025774 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Zero-Point correction to Energy = 66.196 kcal/mol ( 0.105491 au)
Thermal correction to Energy = 71.452 kcal/mol ( 0.113866 au)
Thermal correction to Enthalpy = 72.044 kcal/mol ( 0.114810 au)
Total Entropy = 91.714 cal/mol-K
- Translational = 41.025 cal/mol-K (mol. weight = 155.9978)
- Rotational = 30.314 cal/mol-K (symmetry # = 1)
- Vibrational = 20.375 cal/mol-K
Cv (constant volume heat capacity) = 31.336 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 2.979 cal/mol-K
- Vibrational = 25.377 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 -0.01018 0.03358 -0.00137 -0.08513 -0.00044 0.03145
2 0.00302 0.09239 -0.00023 0.00370 -0.00100 -0.00575
3 -0.04880 -0.00016 -0.00979 0.00188 0.15949 -0.00114
4 -0.01148 0.03532 -0.00145 -0.08711 -0.00189 0.02969
5 0.01053 0.06974 0.00183 0.03242 0.00272 0.01941
6 -0.08135 0.00144 -0.00652 0.00983 0.10763 0.00515
7 -0.00525 0.01652 -0.00056 -0.06309 -0.00113 0.05074
8 0.01456 0.05686 0.00333 0.04877 0.00530 0.03370
9 -0.07199 0.00232 -0.04321 0.01325 0.02286 0.00890
10 0.00204 -0.00400 0.00040 -0.03705 0.00065 0.07357
11 0.01077 0.06683 0.00310 0.03615 0.00463 0.02264
12 -0.02985 0.00158 -0.08315 0.00864 -0.00952 0.00630
13 0.00351 -0.00544 0.00047 -0.03554 0.00259 0.07491
14 0.00358 0.08940 0.00063 0.00750 0.00033 -0.00243
15 0.00215 -0.00001 -0.08580 0.00073 0.04305 0.00002
16 -0.00253 0.01317 -0.00041 -0.05936 0.00210 0.05404
17 -0.00035 0.10238 -0.00107 -0.00897 -0.00254 -0.01684
18 -0.00683 -0.00090 -0.04946 -0.00273 0.12755 -0.00375
19 0.01306 -0.03126 0.00169 -0.00290 0.00555 0.10352
20 -0.00077 0.10193 -0.00023 -0.00837 -0.00132 -0.01634
21 0.05511 -0.00094 -0.13600 -0.00506 0.00234 -0.00324
22 -0.00656 0.01708 -0.00059 -0.06344 -0.00330 0.05042
23 0.02226 0.03235 0.00614 0.07987 0.01016 0.06092
24 -0.10531 0.00405 -0.04228 0.02178 -0.03700 0.01572
25 -0.00984 0.00256 0.00010 -0.04218 -0.01816 0.06888
26 0.01698 0.02152 0.01941 0.09396 0.02955 0.07289
27 -0.09865 0.00479 -0.07147 0.02470 -0.10590 0.01887
28 -0.00381 0.03512 -0.00145 -0.08940 0.01265 0.02784
29 0.03590 0.02242 -0.00727 0.09203 -0.00874 0.07199
30 -0.14459 0.00478 -0.00621 0.02626 -0.01004 0.01832
31 -0.01528 0.04816 -0.00206 -0.10367 -0.00154 0.01520
32 -0.00039 0.10235 -0.00099 -0.00893 -0.00243 -0.01681
33 -0.05608 -0.00084 0.01863 -0.00076 0.22512 -0.00404
34 -0.01825 0.05146 -0.00221 -0.10726 -0.00526 0.01202
35 0.01221 0.06241 0.00353 0.04174 0.00540 0.02753
36 -0.11372 0.00198 0.02478 0.01327 0.13423 0.00705
37 0.00641 -0.01845 0.00109 -0.01846 0.00043 0.08985
38 0.01346 0.05679 0.00489 0.04890 0.00753 0.03378
39 -0.02282 0.00227 -0.11137 0.01131 -0.07505 0.00922
40 -0.00137 0.01167 -0.00034 -0.05766 0.00342 0.05554
41 -0.00607 0.11996 -0.00281 -0.03127 -0.00563 -0.03636
42 0.01864 -0.00214 -0.05229 -0.00891 0.16739 -0.00864
43 0.00142 0.04443 -0.00190 -0.10408 0.02816 0.01514
44 0.04139 0.03284 -0.02061 0.07845 -0.02822 0.06046
45 -0.14446 0.00406 0.01284 0.02319 0.04332 0.01533
7 8 9 10 11 12
P.Frequency 62.21 143.64 161.63 197.59 304.84 365.81
1 -0.00384 -0.01788 0.03788 0.00182 -0.05342 -0.02177
2 -0.00240 0.00700 -0.02844 -0.01133 -0.04860 0.02424
3 0.05563 -0.04509 -0.01188 0.01458 -0.01467 -0.00068
4 -0.00470 -0.01433 0.03698 0.00493 -0.05280 -0.00967
5 0.00019 0.01694 -0.04989 -0.01326 0.02557 -0.00395
6 0.03867 0.05169 -0.00117 0.13857 -0.03206 -0.00483
7 -0.00032 -0.00891 0.02889 0.00726 0.00715 0.00408
8 0.00400 0.01861 -0.05601 -0.00914 0.06464 -0.00732
9 0.01811 0.11482 0.04501 0.03270 -0.01421 -0.00251
10 -0.00214 -0.00131 0.01982 0.00392 0.04694 -0.09208
11 0.00372 0.01557 -0.05727 -0.01059 0.02464 0.02761
12 0.00183 0.14813 0.07846 -0.08120 -0.01808 0.00541
13 -0.00131 -0.00224 0.01208 0.00192 0.04485 -0.10776
14 0.00029 0.00579 -0.03150 -0.00992 -0.04214 0.03350
15 0.00285 0.03974 0.03914 -0.10490 0.00246 0.00443
16 -0.00298 -0.01324 0.02936 0.00039 0.00800 -0.09634
17 -0.00274 0.00342 -0.02006 -0.01045 -0.07303 0.04876
18 0.03713 -0.07292 0.00286 -0.13547 0.02523 0.00520
19 0.00047 0.02880 -0.08743 -0.02360 -0.06852 0.00204
20 -0.00187 -0.00770 0.01221 0.00099 -0.00539 -0.06093
21 -0.04559 -0.02828 -0.02295 0.05776 -0.00002 -0.00070
22 0.00163 -0.01054 0.02669 0.00999 0.03144 0.06220
23 -0.00115 -0.00534 0.02018 0.00928 0.05484 -0.00327
24 0.01157 0.00701 -0.00073 0.01074 0.00675 -0.00057
25 -0.00523 -0.07001 0.08355 0.01037 -0.02344 0.11622
26 -0.06007 -0.01326 0.07637 0.01718 0.01399 0.03585
27 0.13309 -0.07118 -0.03214 -0.00568 0.01114 -0.00089
28 0.01410 0.05475 -0.04049 0.01591 0.14221 0.08281
29 0.05506 -0.01870 0.07311 0.02273 -0.00679 -0.00288
30 -0.15337 -0.04727 -0.03175 -0.02734 0.02505 -0.00444
31 -0.00353 -0.02394 0.04882 0.00539 -0.09849 0.02302
32 -0.00231 0.00384 -0.02085 -0.00884 -0.07911 0.05682
33 0.08088 -0.12031 -0.04683 0.04975 -0.01436 0.00109
34 -0.01372 -0.01645 0.04692 0.00161 -0.09828 -0.00601
35 0.00466 0.01780 -0.05676 -0.00545 0.04767 -0.00408
36 0.04736 0.04805 -0.04439 0.28420 -0.02373 0.00326
37 -0.00104 0.00841 0.00804 0.00477 0.09659 -0.14066
38 0.00555 0.02034 -0.06733 -0.00833 0.05915 -0.00769
39 -0.01586 0.20216 0.10341 -0.10913 -0.02865 0.01719
40 -0.00275 -0.01601 0.02810 -0.00173 0.01283 -0.10142
41 -0.00435 -0.00046 -0.00909 -0.01113 -0.12074 0.10087
42 0.04660 -0.18281 -0.02682 -0.20918 0.06019 0.01073
43 0.02673 0.10597 -0.06387 0.03190 0.19672 0.10735
44 0.11810 -0.00539 0.01318 0.02570 0.09533 0.02114
45 -0.22919 0.01619 0.01890 -0.00786 -0.03600 0.00002
13 14 15 16 17 18
P.Frequency 407.84 432.84 479.04 498.24 558.33 657.08
1 0.08266 0.03087 0.00671 -0.02691 -0.02245 -0.06087
2 0.04976 0.02883 0.01636 0.00398 0.00436 0.11903
3 -0.04845 0.11461 -0.07035 -0.03336 -0.01039 0.00294
4 0.07549 0.02265 0.00732 -0.02256 -0.01986 -0.05734
5 0.04768 0.06300 0.03047 0.06353 0.06747 0.01695
6 -0.00685 -0.02730 0.08849 0.05280 -0.02407 -0.00245
7 0.00051 0.00066 0.00308 -0.00203 0.00895 -0.08607
8 0.01150 0.04875 0.02468 0.05535 0.05098 -0.03543
9 0.04864 -0.09199 -0.02143 -0.03490 0.12764 0.00655
10 -0.01407 0.01443 0.00624 0.01854 0.01729 0.03538
11 0.00428 0.03268 0.02503 0.04890 0.06129 -0.09290
12 -0.05466 0.09420 -0.02675 -0.01416 0.00698 -0.00027
13 -0.01244 0.00961 0.01191 0.02312 0.01650 0.04518
14 -0.01493 -0.01253 -0.00215 -0.00856 -0.00211 -0.00718
15 -0.00760 -0.03022 0.12086 0.08062 -0.12851 -0.00561
16 0.06043 0.03776 0.01871 0.00931 0.01249 0.07423
17 0.04732 0.01330 0.00550 -0.01865 -0.01886 0.04700
18 0.04098 -0.08192 0.00664 -0.00268 0.04724 0.00055
19 -0.02946 -0.03022 -0.01323 -0.01512 -0.01278 0.00215
20 -0.08855 -0.05522 -0.02253 -0.00935 -0.01011 -0.00924
21 0.00158 0.00285 -0.01039 -0.00621 0.00912 -0.00006
22 -0.03115 -0.00290 0.00499 0.01876 0.03068 -0.07184
23 0.02783 0.00878 -0.00587 -0.03600 -0.06883 -0.01086
24 0.04406 -0.05467 -0.04718 -0.02858 0.03773 0.00695
25 -0.08392 0.00327 0.02700 0.06340 0.06564 0.05121
26 0.01366 -0.01663 -0.00967 -0.03374 -0.02169 0.07388
27 -0.00255 0.01387 -0.00627 0.02029 -0.03763 0.02642
28 0.00699 -0.02419 -0.03257 -0.04240 -0.05746 0.01867
29 0.03795 -0.01152 -0.03346 -0.00957 -0.03365 -0.08179
30 -0.01275 0.02320 0.04267 -0.04735 -0.01565 -0.03314
31 0.07610 0.00578 -0.00811 -0.07191 -0.06705 -0.09355
32 0.04620 0.01075 0.00883 -0.02566 -0.02489 0.09724
33 -0.10309 0.26335 -0.20365 -0.10877 -0.01873 0.00982
34 0.12296 0.01114 -0.02742 -0.03717 -0.07243 0.05561
35 0.02492 0.06892 0.05261 0.07083 0.08902 -0.03462
36 -0.02946 -0.03600 0.16769 0.10430 -0.12982 0.00554
37 0.00207 0.05262 0.02150 0.05909 0.06160 0.07092
38 0.01914 0.05165 0.04212 0.07823 0.09107 -0.06883
39 -0.12794 0.25612 -0.14689 -0.07669 0.01477 -0.00368
40 0.05677 0.03327 0.01514 0.00875 0.01755 0.07993
41 0.11575 0.03682 0.01431 -0.04360 -0.04084 -0.02430
42 0.09836 -0.15778 -0.08385 -0.07736 0.18329 0.00558
43 0.06290 -0.06865 -0.15574 0.01532 -0.14501 0.14810
44 -0.01771 0.01786 0.22917 -0.36045 -0.00794 0.04058
45 0.15830 -0.09275 -0.54912 0.56819 -0.19454 -0.01173
19 20 21 22 23 24
P.Frequency 692.68 709.11 757.41 817.54 845.75 924.14
1 -0.00037 -0.08782 -0.01577 -0.00572 -0.01386 -0.00570
2 0.00480 0.09556 0.01325 0.00812 0.03855 0.00181
3 -0.10802 0.01119 -0.03841 0.04462 -0.00342 -0.01018
4 0.00174 -0.05874 -0.00987 -0.00317 -0.01403 0.00385
5 -0.01524 -0.06099 0.00854 0.01247 0.08336 0.00760
6 0.08593 -0.00286 -0.04198 0.06245 -0.00303 0.10464
7 0.00156 0.04676 0.00461 -0.00789 -0.07420 0.00003
8 -0.00471 -0.02290 0.00170 -0.00106 -0.01648 0.00074
9 -0.07930 0.01912 -0.06867 -0.10996 0.01502 -0.02217
10 0.00667 0.07733 0.00720 -0.00059 -0.08074 0.00127
11 -0.01449 -0.03955 0.00397 -0.00641 -0.06793 -0.00111
12 0.07713 -0.00981 -0.01246 -0.00390 -0.00059 -0.03840
13 -0.00397 0.05406 0.01224 -0.00331 -0.05942 0.00181
14 0.00686 0.06956 0.00599 -0.00791 -0.11389 -0.00111
15 -0.11323 0.00070 0.05345 -0.04324 0.00244 0.04630
16 0.00158 -0.02200 0.00451 0.00599 0.08424 -0.00693
17 0.00853 0.06234 0.00266 -0.00334 -0.02105 -0.00267
18 0.07884 0.00025 -0.03015 0.06844 -0.00523 -0.09876
19 -0.00005 -0.01481 -0.00219 0.00108 0.01748 -0.00019
20 -0.00231 -0.03341 -0.00328 0.00217 0.02754 0.00030
21 0.00087 0.00053 -0.00422 0.00156 -0.00020 -0.00311
22 -0.00421 0.08408 0.02274 0.01152 0.05456 0.00028
23 0.02912 0.01036 -0.07141 -0.04674 -0.01404 -0.00487
24 -0.06706 -0.02284 0.16812 0.11503 -0.03307 0.01769
25 -0.00683 -0.02448 -0.00590 -0.00644 0.01579 -0.00097
26 -0.00883 -0.08058 0.00237 0.00392 -0.06636 0.00206
27 0.01878 -0.02303 -0.05466 -0.03357 -0.02167 -0.00398
28 0.00213 -0.00206 -0.00720 0.00792 0.03505 0.00418
29 0.00494 0.07526 0.02645 0.02342 0.09082 0.00055
30 0.01317 0.03361 -0.02434 -0.01300 0.04005 -0.00236
31 0.01619 -0.02959 -0.01294 -0.03203 -0.14599 -0.01216
32 0.01486 0.13770 0.01163 -0.00335 -0.04951 -0.00321
33 -0.04465 -0.02250 0.34336 -0.49465 0.03830 0.06671
34 0.01025 -0.02426 -0.02176 -0.00493 0.03086 0.01867
35 -0.01029 -0.07589 0.03362 0.00024 0.06350 -0.02660
36 0.30373 -0.05905 0.42226 -0.24921 0.01517 -0.58542
37 -0.00072 0.03115 0.01068 0.00845 -0.05662 0.00300
38 -0.03017 -0.07051 -0.00085 -0.01039 -0.05203 -0.01120
39 0.30300 -0.03996 0.14647 0.21985 -0.01689 0.19820
40 0.00894 -0.01435 0.01234 -0.00557 0.07728 0.01174
41 0.00916 -0.04882 -0.01740 -0.00658 0.02601 -0.01707
42 0.34522 -0.03139 0.19784 -0.34286 0.01905 0.54788
43 0.00582 -0.14319 -0.01000 0.01063 -0.08711 -0.00158
44 -0.01893 -0.06076 0.04962 0.04495 -0.00423 0.00154
45 0.05221 0.01741 -0.06588 -0.03683 -0.00836 -0.00819
25 26 27 28 29 30
P.Frequency 941.15 996.12 1021.53 1105.00 1113.85 1129.74
1 -0.00262 -0.00526 0.00936 -0.05035 0.00786 -0.05568
2 0.00202 -0.00019 -0.01974 0.07183 0.05710 0.06727
3 -0.02506 -0.10952 0.00242 0.00149 0.00059 0.00336
4 0.00052 0.00517 0.06823 0.02477 0.01795 0.08937
5 -0.00028 0.00495 0.14888 -0.00480 -0.03991 0.02135
6 0.03725 0.05517 -0.00546 -0.00065 -0.00365 -0.00530
7 -0.00606 0.00022 -0.00283 0.11061 -0.05308 0.03753
8 -0.00219 0.00112 -0.00271 0.01527 0.00502 -0.02242
9 -0.07359 0.00517 0.00327 -0.01025 0.00451 -0.00055
10 0.00376 0.00221 0.08045 -0.00432 0.04370 -0.05209
11 -0.00148 -0.00056 -0.13884 -0.01592 0.04082 0.04763
12 0.13729 -0.02846 -0.00298 0.00152 -0.00417 0.00489
13 -0.00206 0.00170 0.00641 -0.05999 -0.02264 0.02609
14 0.00087 -0.00073 0.01837 -0.12805 -0.10292 0.02663
15 -0.03952 -0.00253 -0.00014 0.00083 0.00088 -0.00245
16 -0.00204 -0.00466 -0.14932 -0.01413 -0.08278 -0.01351
17 -0.00081 -0.00158 -0.00981 -0.00636 -0.01661 -0.07966
18 -0.00758 0.08046 0.00346 0.00124 0.00231 0.00082
19 0.00039 -0.00014 0.00095 0.00653 0.00228 -0.00258
20 0.00020 0.00001 0.00165 0.01393 0.01039 -0.00133
21 0.00268 0.00061 -0.00002 -0.00017 -0.00010 0.00009
22 0.00466 -0.00168 -0.00447 0.08997 -0.03140 -0.02669
23 -0.01504 -0.00098 0.00064 0.09421 -0.03336 -0.01458
24 0.04669 -0.00027 -0.00273 0.03573 -0.01174 -0.01406
25 -0.00276 0.00003 -0.00116 -0.04292 0.01752 -0.00005
26 0.00215 0.00132 -0.00173 0.03719 -0.01787 -0.00113
27 -0.01028 0.00045 0.00042 0.01639 -0.00811 0.00088
28 0.00386 0.00173 -0.00184 -0.03189 0.00671 -0.00760
29 0.00816 -0.00098 0.00160 -0.08137 0.03074 0.00952
30 -0.00435 -0.00015 0.00170 -0.03474 0.01333 0.00711
31 -0.00044 0.00373 -0.01263 -0.03696 0.28740 -0.12999
32 0.00203 -0.00156 -0.02656 0.08871 0.25037 0.01935
33 0.11593 0.62711 -0.01048 -0.00153 -0.00579 -0.01111
34 0.01066 0.02022 0.03108 0.02150 0.22309 0.38234
35 -0.01356 -0.01682 0.17368 0.00879 -0.13376 -0.11218
36 -0.17353 -0.31674 0.02922 0.01228 0.01645 0.02759
37 -0.00157 0.00297 0.06067 0.00697 0.47833 -0.23421
38 0.03487 -0.00692 -0.16075 -0.01670 0.33384 -0.07661
39 -0.75955 0.12925 -0.02238 -0.00179 0.01356 0.00067
40 0.00064 -0.01972 -0.15574 -0.02361 -0.08619 0.02594
41 -0.00495 -0.00300 -0.01340 0.01994 -0.03587 -0.58547
42 0.06493 -0.46156 0.01097 -0.00420 0.01320 -0.00786
43 0.00553 -0.00300 -0.00173 -0.15714 0.06730 0.10723
44 0.01259 -0.00189 0.01022 -0.19445 0.09060 0.11766
45 -0.00733 -0.00420 -0.01433 -0.06358 0.01738 0.01894
31 32 33 34 35 36
P.Frequency 1199.27 1212.64 1300.57 1310.94 1348.70 1452.85
1 -0.06813 -0.01834 0.05019 -0.01314 -0.06618 -0.05333
2 -0.02800 0.03217 0.01085 -0.04678 -0.04449 0.03460
3 0.00327 -0.00020 -0.00186 0.00100 0.00102 0.00108
4 0.05087 -0.02861 -0.02759 0.00103 0.10314 0.05926
5 -0.02025 0.00841 0.02430 -0.01332 -0.04019 0.03411
6 -0.00344 0.00158 0.00154 0.00001 -0.00053 0.00007
7 0.02117 0.13470 -0.01002 -0.08704 0.02360 -0.02356
8 0.00173 0.01053 -0.09047 0.09330 0.05132 -0.14267
9 0.00028 0.00286 -0.00276 0.00343 0.00043 -0.00489
10 0.02125 0.02278 0.00953 -0.04461 -0.10218 -0.07189
11 0.01785 -0.00211 -0.00852 -0.03452 -0.06382 0.05602
12 -0.00034 0.00045 -0.00232 0.00120 0.00158 0.00326
13 0.00505 -0.02821 -0.09094 0.07668 0.04834 0.12682
14 -0.01256 -0.06725 0.07677 -0.01484 -0.01827 0.00334
15 -0.00041 -0.00039 0.00437 -0.00261 -0.00207 -0.00432
16 -0.00995 0.00730 0.02997 -0.00697 0.00494 -0.02288
17 0.04242 0.00151 -0.01915 0.02356 0.12013 -0.07228
18 0.00031 -0.00064 -0.00105 0.00052 0.00088 0.00098
19 -0.00013 0.00225 0.00109 -0.00045 0.00119 -0.00314
20 0.00022 0.00521 -0.00218 -0.00028 -0.00110 -0.00070
21 -0.00002 0.00003 -0.00009 0.00002 -0.00004 0.00002
22 -0.01002 -0.07161 0.08173 0.10229 -0.02305 0.02799
23 -0.00784 -0.04554 0.06990 0.07239 -0.01292 0.02226
24 -0.00459 -0.02157 0.01153 0.02379 -0.00385 -0.00309
25 0.00506 0.01589 -0.00726 0.01085 0.00537 -0.01135
26 -0.00932 -0.02501 -0.02331 -0.03950 0.00020 0.00399
27 -0.00387 -0.00935 -0.00730 -0.01703 -0.00039 0.00413
28 -0.01557 -0.03770 -0.05243 -0.06609 0.00390 -0.00191
29 0.00412 0.02065 -0.03000 -0.03454 0.00715 -0.00467
30 0.00432 0.01554 -0.00561 -0.00800 0.00250 -0.00074
31 -0.53909 0.06998 -0.16419 0.24163 -0.06054 0.06362
32 -0.34726 0.09613 -0.13605 0.12577 -0.04143 0.12141
33 0.00203 0.00693 0.01212 -0.00684 0.00035 -0.00153
34 0.37941 -0.27487 -0.12062 0.20404 -0.32175 -0.23842
35 -0.16931 0.12126 0.06704 -0.10920 0.15492 0.17589
36 0.01988 -0.02707 -0.00991 -0.00724 -0.01399 -0.00972
37 0.13416 -0.15982 0.35498 -0.16872 0.28375 0.01548
38 0.09528 -0.13247 0.22694 -0.11483 0.20091 0.12547
39 0.00141 -0.01915 0.01017 0.00393 -0.00027 0.01102
40 -0.04289 -0.00556 0.04946 -0.00967 0.03938 -0.05926
41 0.44682 0.13581 -0.24253 0.06480 -0.29972 0.36460
42 0.00656 0.00371 -0.00789 -0.00095 -0.00115 0.00505
43 0.11795 0.42388 0.27948 0.28887 0.00649 0.03297
44 0.12838 0.40928 0.24821 0.26825 0.00465 0.01737
45 0.02206 0.14963 0.09129 0.08198 0.01290 0.02292
37 38 39 40 41 42
P.Frequency 1512.68 1612.00 1629.89 1816.31 3165.38 3193.54
1 0.10006 0.03275 -0.11739 -0.00452 -0.01793 0.03920
2 0.07287 0.10112 -0.03566 -0.00463 0.02807 -0.05508
3 -0.00314 -0.00129 0.00251 0.00024 0.00033 -0.00061
4 0.02614 0.05352 0.13455 0.00243 -0.02931 -0.01665
5 -0.06389 -0.08500 -0.02925 0.00438 -0.06613 -0.03258
6 -0.00013 -0.00100 -0.00276 -0.00047 0.00253 0.00126
7 -0.08838 -0.01299 -0.09003 0.01350 -0.00181 -0.00132
8 -0.00546 0.12829 -0.00332 -0.01977 0.00122 0.00008
9 0.00193 0.00417 0.00220 -0.00342 0.00007 -0.00002
10 0.05251 -0.03599 0.12007 0.00169 -0.00218 -0.01402
11 0.06354 -0.07628 0.04605 0.00930 0.00315 0.01984
12 -0.00023 -0.00066 -0.00316 0.00054 0.00018 0.00093
13 0.04393 -0.01882 -0.11060 -0.00075 0.00011 0.00166
14 -0.08728 0.07490 0.01882 -0.00241 0.00105 0.00021
15 -0.00227 0.00118 0.00368 0.00034 -0.00001 -0.00006
16 -0.07780 -0.00058 0.05802 0.00122 0.01640 -0.02146
17 0.04958 -0.15085 -0.00636 0.00351 0.00032 -0.00038
18 0.00199 -0.00081 -0.00161 0.00003 -0.00040 0.00064
19 -0.00124 0.00068 0.00094 -0.00020 0.00003 0.00003
20 0.00225 0.00023 -0.00076 -0.00028 0.00005 0.00012
21 0.00004 -0.00001 -0.00006 -0.00002 -0.00000 -0.00001
22 0.01976 -0.01398 0.01151 -0.13498 -0.00011 -0.00044
23 0.01308 0.00020 0.00310 0.17024 -0.00157 -0.00078
24 0.00446 0.00596 0.00039 0.07465 -0.00051 -0.00033
25 0.00490 0.01207 0.00131 0.08276 0.00001 -0.00007
26 -0.00818 -0.00959 -0.00299 -0.10792 0.00032 0.00013
27 -0.00340 -0.00546 -0.00076 -0.04809 0.00015 0.00011
28 -0.00372 -0.00034 -0.00134 0.01526 0.00009 0.00017
29 -0.00240 0.00131 0.00018 -0.00684 0.00058 0.00039
30 -0.00100 -0.00061 -0.00018 -0.00419 -0.00001 0.00005
31 -0.32858 -0.14292 0.10181 0.00627 0.22459 -0.43749
32 -0.21881 -0.00903 0.12111 0.00379 -0.33286 0.63764
33 0.00975 0.00548 -0.00229 0.00011 -0.00376 0.00681
34 -0.29229 -0.17564 -0.16723 0.01058 0.35154 0.17416
35 0.07513 0.01398 0.11135 0.00846 0.76806 0.37210
36 -0.00288 -0.00682 -0.00451 0.00584 -0.03155 -0.01526
37 -0.23137 0.09923 -0.12011 -0.02033 0.02228 0.15145
38 -0.12940 0.01040 -0.12467 -0.00040 -0.03526 -0.22214
39 0.00197 -0.00205 -0.00104 0.00589 -0.00159 -0.00969
40 -0.06949 -0.03077 0.06261 0.00052 -0.18813 0.26361
41 -0.17156 0.20715 0.02913 -0.00295 -0.01524 0.01727
42 0.00763 0.00217 -0.00220 -0.00566 0.00478 -0.00736
43 0.03870 -0.00637 0.01785 -0.09986 0.00180 0.00063
44 0.02933 -0.00829 0.01308 -0.08997 0.00291 0.00051
45 0.02086 0.00798 0.01204 -0.03203 0.00372 0.00169
43 44 45
P.Frequency 3209.26 3231.51 3808.56
1 0.00845 0.01593 0.00010
2 -0.01622 -0.02414 -0.00015
3 -0.00019 -0.00026 -0.00003
4 0.00322 -0.00442 0.00024
5 0.00802 -0.00970 0.00055
6 -0.00034 0.00025 -0.00007
7 -0.00069 0.00056 0.00025
8 -0.00098 0.00134 0.00031
9 0.00002 -0.00004 0.00013
10 -0.02084 0.03991 0.00001
11 0.03059 -0.05728 -0.00024
12 0.00136 -0.00245 0.00004
13 0.00076 -0.00227 0.00001
14 0.00271 0.00057 -0.00010
15 0.00001 0.00003 -0.00005
16 0.07204 0.03003 -0.00013
17 0.00629 0.00257 0.00006
18 -0.00196 -0.00078 0.00005
19 -0.00012 0.00001 -0.00000
20 -0.00026 0.00012 -0.00001
21 -0.00000 -0.00001 -0.00001
22 -0.00053 -0.00001 0.00199
23 0.00023 -0.00131 -0.00167
24 0.00011 -0.00044 -0.00105
25 -0.00012 -0.00023 -0.00062
26 0.00003 0.00075 0.00086
27 -0.00004 0.00031 0.00050
28 0.00012 -0.00009 0.03834
29 -0.00007 0.00014 -0.03831
30 0.00000 -0.00004 -0.02546
31 -0.10608 -0.18940 0.00031
32 0.16139 0.27963 0.00040
33 0.00167 0.00293 0.00037
34 -0.04637 0.05134 0.00240
35 -0.10492 0.11025 -0.00231
36 0.00413 -0.00479 0.00300
37 0.23705 -0.45852 -0.00070
38 -0.34607 0.67004 0.00027
39 -0.01574 0.02996 -0.00037
40 -0.82283 -0.34907 0.00084
41 -0.06605 -0.03057 -0.00015
42 0.02250 0.01026 0.00032
43 -0.00066 0.00100 -0.63072
44 0.00064 -0.00026 0.61116
45 -0.00012 0.00159 0.40480
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -0.000 || -0.026 0.060 0.025
2 0.000 || 0.124 0.200 -0.001
3 0.000 || 0.012 -0.102 0.098
4 0.000 || -0.215 0.049 0.020
5 0.000 || 0.063 -0.086 0.265
6 0.000 || 0.079 0.030 0.001
7 62.210 || 0.018 -0.221 0.223
8 143.644 || 0.236 0.025 0.181
9 161.627 || -0.117 -0.317 0.104
10 197.586 || 0.024 -0.111 0.030
11 304.838 || 0.322 0.311 -0.041
12 365.810 || -0.244 0.075 0.031
13 407.842 || 0.302 0.102 0.258
14 432.838 || 0.017 0.194 -0.145
15 479.039 || 0.259 -0.307 1.119
16 498.240 || 0.058 -0.300 0.739
17 558.330 || 0.147 -0.051 0.134
18 657.081 || -0.286 0.203 0.094
19 692.684 || -0.088 0.053 0.459
20 709.106 || 0.457 0.294 -0.194
21 757.411 || 0.216 -0.077 0.993
22 817.542 || 0.018 -0.073 -0.381
23 845.753 || 0.500 1.007 0.204
24 924.135 || -0.153 -0.019 0.129
25 941.149 || 0.072 0.069 -0.389
26 996.117 || -0.053 -0.036 -0.035
27 1021.529 || -0.042 0.121 -0.039
28 1104.997 || -0.193 0.054 -0.271
29 1113.852 || -0.508 -0.571 -0.034
30 1129.736 || -0.039 0.050 -0.032
31 1199.267 || 0.120 0.170 0.066
32 1212.640 || -0.557 0.073 0.199
33 1300.570 || 1.892 1.603 0.585
34 1310.936 || 2.038 1.863 0.636
35 1348.695 || -0.158 0.114 -0.029
36 1452.850 || 0.468 1.042 0.125
37 1512.678 || -0.467 -0.211 0.142
38 1612.005 || -0.101 0.830 0.043
39 1629.893 || 0.136 -0.224 0.027
40 1816.308 || -2.036 1.493 0.842
41 3165.384 || -0.234 0.059 0.002
42 3193.537 || 0.129 -0.002 0.009
43 3209.262 || -0.003 -0.237 0.001
44 3231.515 || -0.635 0.487 0.040
45 3808.556 || -0.454 0.754 0.469
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -0.000 || 0.000212 0.005 0.206 0.066
2 0.000 || 0.002393 0.055 2.333 0.743
3 0.000 || 0.000876 0.020 0.854 0.272
4 0.000 || 0.002130 0.049 2.077 0.662
5 0.000 || 0.003541 0.082 3.452 1.100
6 0.000 || 0.000306 0.007 0.299 0.095
7 62.210 || 0.004278 0.099 4.171 1.329
8 143.644 || 0.003869 0.089 3.772 1.202
9 161.627 || 0.005419 0.125 5.282 1.683
10 197.586 || 0.000594 0.014 0.579 0.184
11 304.838 || 0.008740 0.202 8.520 2.714
12 365.810 || 0.002856 0.066 2.784 0.887
13 407.842 || 0.007277 0.168 7.094 2.260
14 432.838 || 0.002554 0.059 2.489 0.793
15 479.039 || 0.061225 1.412 59.685 19.014
16 498.240 || 0.027734 0.640 27.037 8.613
17 558.330 || 0.001823 0.042 1.777 0.566
18 657.081 || 0.005718 0.132 5.574 1.776
19 692.684 || 0.009570 0.221 9.330 2.972
20 709.106 || 0.014408 0.332 14.046 4.475
21 757.411 || 0.045016 1.039 43.884 13.980
22 817.542 || 0.006555 0.151 6.390 2.036
23 845.753 || 0.056591 1.306 55.168 17.575
24 924.135 || 0.001754 0.040 1.710 0.545
25 941.149 || 0.006995 0.161 6.819 2.172
26 996.117 || 0.000231 0.005 0.226 0.072
27 1021.529 || 0.000783 0.018 0.763 0.243
28 1104.997 || 0.004929 0.114 4.805 1.531
29 1113.852 || 0.025351 0.585 24.713 7.873
30 1129.736 || 0.000217 0.005 0.211 0.067
31 1199.267 || 0.002063 0.048 2.011 0.641
32 1212.640 || 0.015378 0.355 14.991 4.776
33 1300.570 || 0.281303 6.490 274.228 87.361
34 1310.936 || 0.348012 8.029 339.259 108.078
35 1348.695 || 0.001675 0.039 1.633 0.520
36 1452.850 || 0.057252 1.321 55.812 17.780
37 1512.678 || 0.012266 0.283 11.958 3.809
38 1612.005 || 0.030413 0.702 29.648 9.445
39 1629.893 || 0.002999 0.069 2.924 0.931
40 1816.308 || 0.307011 7.083 299.290 95.345
41 3165.384 || 0.002515 0.058 2.452 0.781
42 3193.537 || 0.000730 0.017 0.712 0.227
43 3209.262 || 0.002433 0.056 2.372 0.756
44 3231.515 || 0.027858 0.643 27.157 8.652
45 3808.556 || 0.043147 0.995 42.062 13.400
----------------------------------------------------------------------------
vib:animation F
Task times cpu: 15043.6s wall: 15073.0s
NWChem Input Module
-------------------
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
Cl 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
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 6.000 1.635
2 6.000 1.635
3 6.000 1.635
4 6.000 1.635
5 6.000 1.635
6 6.000 1.635
7 17.000 1.750
8 6.000 2.096
9 8.000 1.576
10 8.000 1.576
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
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -2.71357414 3.06221699 0.05646538 1.635
2 -0.09515417 3.25938868 -0.00242112 1.635
3 1.39359158 1.08232527 -0.05551016 1.635
4 0.24155883 -1.29037420 -0.06941214 1.635
5 -2.36812892 -1.45076969 0.01385580 1.635
6 -3.86809386 0.70539328 0.07818338 1.635
7 -3.81569649 -4.43302354 0.02970592 1.750
8 4.22660505 1.14057623 -0.15374801 2.096
9 5.47909637 -0.59116252 -0.91125224 1.576
10 5.37294133 3.28367851 0.67060099 1.576
11 -3.86483619 4.74905000 0.07402257 1.172
12 0.75133174 5.11912977 -0.08290357 1.172
13 1.40193262 -2.96511768 -0.14757926 1.172
14 -5.90045581 0.53527718 0.13248708 1.172
15 4.16723531 4.41376910 1.43357185 1.172
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 45, 0 ) 0
2 ( 42, 0 ) 0
3 ( 21, 0 ) 0
4 ( 40, 0 ) 0
5 ( 34, 0 ) 0
6 ( 45, 0 ) 0
7 ( 101, 0 ) 0
8 ( 62, 0 ) 0
9 ( 64, 0 ) 0
10 ( 55, 0 ) 0
11 ( 69, 0 ) 0
12 ( 61, 0 ) 0
13 ( 64, 0 ) 0
14 ( 67, 0 ) 0
15 ( 52, 0 ) 0
number of -cosmo- surface points = 822
molecular surface = 161.481 angstrom**2
molecular volume = 86.376 angstrom**3
G(cav/disp) = 1.667 kcal/mol
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 15
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 348
number of shells: 144
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
Cl 1.00 88 18.0 590
O 0.60 49 17.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 754
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 : 8.90210E-07
Largest S eigenvalue : 7.57395E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
8.90D-07 1.75D-06 4.67D-06 7.57D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7Cl1H5O2 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 19666.9
Time prior to 1st pass: 19667.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62246750
Stack Space remaining (MW): 62.26 62256996
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -880.5815669454 -1.43D+03 7.31D-08 3.56D-09 19690.7
d= 0,ls=0.0,diis 2 -880.5815669454 1.39D-11 3.47D-08 3.71D-09 19714.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62243430
Stack Space remaining (MW): 62.26 62256996
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -880.6008630555 -1.93D-02 4.58D-03 1.60D-02 19743.0
d= 0,ls=0.0,diis 2 -880.6048543141 -3.99D-03 3.46D-04 1.57D-02 19771.9
d= 0,ls=0.0,diis 3 -880.6060445799 -1.19D-03 2.54D-04 3.86D-03 19800.8
d= 0,ls=0.0,diis 4 -880.6063516739 -3.07D-04 7.47D-05 3.42D-04 19829.2
d= 0,ls=0.0,diis 5 -880.6063774453 -2.58D-05 2.80D-05 7.87D-05 19858.2
d= 0,ls=0.0,diis 6 -880.6063846641 -7.22D-06 5.63D-06 3.21D-06 19887.1
d= 0,ls=0.0,diis 7 -880.6063849119 -2.48D-07 1.65D-06 5.56D-07 19916.2
Total DFT energy = -880.606384911938
One electron energy = -2296.462047525263
Coulomb energy = 951.743969474642
Exchange-Corr. energy = -85.332570980141
Nuclear repulsion energy = 549.744136115407
COSMO energy = -0.299871996583
Numeric. integr. density = 80.000005844645
Total iterative time = 249.2s
COSMO solvation results
-----------------------
gas phase energy = -880.581566945427
sol phase energy = -880.606384911938
(electrostatic) solvation energy = 0.024817966511 ( 15.57 kcal/mol)
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.015686D+02
MO Center= -2.0D+00, -2.3D+00, 1.6D-02, r^2= 3.1D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.653933 7 Cl s 175 0.411634 7 Cl s
Vector 2 Occ=2.000000D+00 E=-1.919442D+01
MO Center= 2.8D+00, 1.7D+00, 3.5D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.552683 10 O s 271 0.463330 10 O s
279 0.034631 10 O s 72 -0.025399 3 C s
Vector 3 Occ=2.000000D+00 E=-1.914542D+01
MO Center= 2.9D+00, -3.1D-01, -4.8D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.552661 9 O s 242 0.463340 9 O s
250 0.039457 9 O s
Vector 4 Occ=2.000000D+00 E=-1.033809D+01
MO Center= 2.2D+00, 6.0D-01, -8.1D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.565299 8 C s 213 0.453050 8 C s
221 0.065599 8 C s 72 -0.043993 3 C s
217 0.031752 8 C s
Vector 5 Occ=2.000000D+00 E=-1.025531D+01
MO Center= -1.3D+00, -7.7D-01, 7.3D-03, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565246 5 C s 118 0.452792 5 C s
126 0.050545 5 C s 130 -0.043323 5 C s
122 0.036276 5 C s 72 0.031322 3 C s
Vector 6 Occ=2.000000D+00 E=-1.021846D+01
MO Center= 7.4D-01, 5.7D-01, -2.9D-02, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564944 3 C s 60 0.452398 3 C s
72 -0.057629 3 C s 68 0.052272 3 C s
64 0.036027 3 C s 14 0.026504 1 C s
225 0.026218 8 C s
Vector 7 Occ=2.000000D+00 E=-1.020639D+01
MO Center= 1.3D-01, -6.8D-01, -3.7D-02, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564987 4 C s 89 0.452568 4 C s
97 0.043463 4 C s 93 0.039071 4 C s
14 -0.033162 1 C s
Vector 8 Occ=2.000000D+00 E=-1.020404D+01
MO Center= -1.6D+00, 7.0D-01, 3.1D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.490926 6 C s 147 0.393373 6 C s
30 0.276708 2 C s 31 0.221743 2 C s
155 0.042627 6 C s 1 0.041972 1 C s
151 0.034725 6 C s 2 0.033747 1 C s
72 -0.026635 3 C s 35 0.025154 2 C s
Vector 9 Occ=2.000000D+00 E=-1.020401D+01
MO Center= -5.3D-01, 1.4D+00, 9.1D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.491710 2 C s 31 0.393818 2 C s
146 -0.278241 6 C s 147 -0.222828 6 C s
39 0.043520 2 C s 72 0.038745 3 C s
130 -0.036591 5 C s 155 -0.035971 6 C s
35 0.032228 2 C s 225 -0.028879 8 C s
Vector 10 Occ=2.000000D+00 E=-1.019859D+01
MO Center= -1.4D+00, 1.6D+00, 3.0D-02, r^2= 3.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.563477 1 C s 2 0.451465 1 C s
10 0.052720 1 C s 6 0.035720 1 C s
14 -0.034931 1 C s 30 -0.030834 2 C s
146 -0.030988 6 C s 72 0.029619 3 C s
Vector 11 Occ=2.000000D+00 E=-9.483093D+00
MO Center= -2.0D+00, -2.3D+00, 1.6D-02, r^2= 6.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 0.612127 7 Cl s 177 0.500732 7 Cl s
176 -0.327276 7 Cl s 175 -0.121772 7 Cl s
Vector 12 Occ=2.000000D+00 E=-7.247350D+00
MO Center= -2.0D+00, -2.3D+00, 1.6D-02, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 1.108878 7 Cl py 181 0.540270 7 Cl px
185 0.299873 7 Cl py 184 0.146105 7 Cl px
188 0.047473 7 Cl py
Vector 13 Occ=2.000000D+00 E=-7.238023D+00
MO Center= -2.0D+00, -2.3D+00, 1.6D-02, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 1.233325 7 Cl pz 186 0.333391 7 Cl pz
189 0.052151 7 Cl pz 181 0.037059 7 Cl px
Vector 14 Occ=2.000000D+00 E=-7.237608D+00
MO Center= -2.0D+00, -2.3D+00, 1.6D-02, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 1.108699 7 Cl px 182 -0.540376 7 Cl py
184 0.299708 7 Cl px 185 -0.146077 7 Cl py
187 0.046789 7 Cl px 183 -0.038496 7 Cl pz
Vector 15 Occ=2.000000D+00 E=-1.130945D+00
MO Center= 2.7D+00, 9.0D-01, 3.1D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 0.379734 10 O s 246 0.294620 9 O s
279 0.240202 10 O s 217 0.227498 8 C s
250 0.174464 9 O s 271 -0.127700 10 O s
213 -0.100551 8 C s 242 -0.100617 9 O s
221 0.094008 8 C s 270 -0.082856 10 O s
Vector 16 Occ=2.000000D+00 E=-1.053874D+00
MO Center= 2.7D+00, 7.0D-01, -5.2D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 0.383524 9 O s 275 -0.361992 10 O s
250 0.277200 9 O s 279 -0.229367 10 O s
242 -0.132318 9 O s 219 -0.120800 8 C py
271 0.121310 10 O s 215 -0.100755 8 C py
241 -0.085908 9 O s 270 0.078584 10 O s
Vector 17 Occ=2.000000D+00 E=-9.109505D-01
MO Center= -1.1D+00, -6.4D-01, 5.1D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.361303 7 Cl s 122 0.270429 5 C s
178 -0.205643 7 Cl s 93 0.193164 4 C s
151 0.180966 6 C s 180 0.143860 7 Cl s
64 0.133087 3 C s 35 0.132091 2 C s
6 0.120072 1 C s 177 -0.113747 7 Cl s
Vector 18 Occ=2.000000D+00 E=-8.592403D-01
MO Center= -9.4D-01, -4.8D-01, 2.7D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.464782 7 Cl s 178 -0.263199 7 Cl s
64 -0.220134 3 C s 35 -0.203081 2 C s
180 0.202067 7 Cl s 6 -0.162635 1 C s
177 -0.145825 7 Cl s 196 0.145817 7 Cl s
93 -0.095521 4 C s 97 -0.091025 4 C s
Vector 19 Occ=2.000000D+00 E=-7.879683D-01
MO Center= -5.5D-01, 5.2D-01, 4.3D-04, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.268601 6 C s 64 -0.252688 3 C s
6 0.251330 1 C s 93 -0.195746 4 C s
155 0.108112 6 C s 217 -0.103429 8 C s
147 -0.100802 6 C s 60 0.094160 3 C s
2 -0.092170 1 C s 10 0.090119 1 C s
Vector 20 Occ=2.000000D+00 E=-7.564878D-01
MO Center= -7.0D-01, 3.8D-02, -6.3D-04, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 0.319035 7 Cl s 35 0.272568 2 C s
122 -0.238960 5 C s 93 -0.219209 4 C s
178 -0.178510 7 Cl s 180 0.154113 7 Cl s
6 0.128983 1 C s 196 0.111418 7 Cl s
97 -0.108910 4 C s 151 -0.101969 6 C s
Vector 21 Occ=2.000000D+00 E=-6.729145D-01
MO Center= 5.8D-01, 6.7D-01, 4.9D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.276869 8 C s 151 0.218514 6 C s
93 -0.161262 4 C s 250 -0.143616 9 O s
246 -0.140649 9 O s 35 -0.132304 2 C s
277 -0.125285 10 O py 64 0.120546 3 C s
65 0.111843 3 C px 275 -0.105778 10 O s
Vector 22 Occ=2.000000D+00 E=-6.317792D-01
MO Center= 1.7D+00, 1.1D+00, 2.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.245929 10 O py 273 0.168123 10 O py
281 0.163894 10 O py 72 -0.154610 3 C s
340 0.136184 15 H s 151 0.126846 6 C s
217 -0.126889 8 C s 218 -0.126192 8 C px
278 0.124763 10 O pz 339 0.122700 15 H s
Vector 23 Occ=2.000000D+00 E=-6.266558D-01
MO Center= -6.2D-01, 5.0D-01, -3.8D-04, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.227202 1 C s 122 -0.225842 5 C s
35 -0.199904 2 C s 93 0.159914 4 C s
153 0.140480 6 C py 179 0.139523 7 Cl s
66 -0.132845 3 C py 10 0.112008 1 C s
149 0.099391 6 C py 300 0.096508 11 H s
Vector 24 Occ=2.000000D+00 E=-5.657197D-01
MO Center= 1.0D-01, 4.0D-01, 2.3D-03, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.159991 3 C px 122 0.149367 5 C s
179 -0.148408 7 Cl s 217 0.147138 8 C s
37 0.133986 2 C py 64 -0.131146 3 C s
95 -0.128944 4 C py 180 -0.119159 7 Cl s
61 0.110459 3 C px 191 0.110235 7 Cl py
Vector 25 Occ=2.000000D+00 E=-5.156344D-01
MO Center= -2.9D-01, 3.3D-01, -4.2D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.172409 6 C px 330 -0.146363 14 H s
217 0.135967 8 C s 148 0.123529 6 C px
250 -0.118216 9 O s 329 -0.116517 14 H s
320 -0.111249 13 H s 6 0.107018 1 C s
151 -0.102872 6 C s 247 -0.101700 9 O px
Vector 26 Occ=2.000000D+00 E=-5.046784D-01
MO Center= 5.7D-01, 3.8D-01, -7.9D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.144099 6 C py 123 0.140985 5 C px
246 0.139760 9 O s 66 0.136483 3 C py
94 -0.130485 4 C px 250 0.122040 9 O s
219 0.119326 8 C py 276 -0.117536 10 O px
7 -0.115622 1 C px 36 0.101718 2 C px
Vector 27 Occ=2.000000D+00 E=-4.846840D-01
MO Center= 2.0D+00, 4.1D-01, -1.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.204730 8 C pz 248 -0.197922 9 O py
250 0.157696 9 O s 252 -0.148859 9 O py
216 0.140031 8 C pz 244 -0.140260 9 O py
246 0.129830 9 O s 277 -0.124575 10 O py
247 0.118751 9 O px 14 -0.114304 1 C s
Vector 28 Occ=2.000000D+00 E=-4.744135D-01
MO Center= 1.5D+00, 4.2D-01, -1.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.194721 9 O pz 278 0.161546 10 O pz
253 0.154744 9 O pz 250 -0.144159 9 O s
14 -0.142340 1 C s 282 0.135845 10 O pz
245 0.135078 9 O pz 219 -0.127637 8 C py
220 0.116919 8 C pz 274 0.110446 10 O pz
Vector 29 Occ=2.000000D+00 E=-4.657564D-01
MO Center= -7.1D-01, -9.5D-02, 2.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.231322 7 Cl py 182 -0.160209 7 Cl py
124 -0.156822 5 C py 64 0.143326 3 C s
180 -0.137868 7 Cl s 188 0.120159 7 Cl py
37 -0.117003 2 C py 130 0.117054 5 C s
190 0.115119 7 Cl px 194 0.105165 7 Cl py
Vector 30 Occ=2.000000D+00 E=-4.485200D-01
MO Center= -7.0D-01, 2.7D-01, -2.1D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.157266 1 C py 95 0.157239 4 C py
191 -0.146901 7 Cl py 320 -0.142152 13 H s
300 0.136545 11 H s 37 0.117850 2 C py
4 0.110633 1 C py 7 -0.110572 1 C px
91 0.109871 4 C py 124 0.108207 5 C py
Vector 31 Occ=2.000000D+00 E=-4.195324D-01
MO Center= 1.6D+00, 1.1D+00, 1.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 0.292050 10 O px 280 0.240738 10 O px
130 0.233869 5 C s 72 -0.222669 3 C s
272 0.203069 10 O px 279 0.180051 10 O s
225 0.136363 8 C s 275 0.130948 10 O s
248 -0.128139 9 O py 340 -0.113966 15 H s
Vector 32 Occ=2.000000D+00 E=-4.133753D-01
MO Center= -8.2D-01, -2.8D-01, 2.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.233392 7 Cl pz 125 0.200805 5 C pz
183 -0.145705 7 Cl pz 96 0.138523 4 C pz
154 0.138447 6 C pz 121 0.127709 5 C pz
195 0.126958 7 Cl pz 129 0.124517 5 C pz
189 0.107128 7 Cl pz 9 0.104671 1 C pz
Vector 33 Occ=2.000000D+00 E=-3.903606D-01
MO Center= -6.2D-01, 3.8D-01, -5.1D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.180144 6 C px 7 -0.157509 1 C px
36 0.144295 2 C px 94 0.143066 4 C px
123 -0.137130 5 C px 330 -0.131661 14 H s
191 0.128432 7 Cl py 148 0.124475 6 C px
329 -0.118812 14 H s 156 0.117788 6 C px
Vector 34 Occ=2.000000D+00 E=-3.785769D-01
MO Center= -6.2D-01, 4.8D-01, -3.1D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.177648 3 C py 37 -0.161110 2 C py
95 -0.159150 4 C py 8 0.148835 1 C py
153 -0.144762 6 C py 190 -0.143421 7 Cl px
191 -0.126385 7 Cl py 62 0.124861 3 C py
300 0.119878 11 H s 310 -0.117164 12 H s
Vector 35 Occ=2.000000D+00 E=-3.568895D-01
MO Center= 1.0D+00, 2.1D-01, 5.0D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.481599 3 C s 192 0.287001 7 Cl pz
278 0.251864 10 O pz 14 -0.235502 1 C s
282 0.232866 10 O pz 130 -0.220268 5 C s
195 0.179393 7 Cl pz 183 -0.177612 7 Cl pz
274 0.172043 10 O pz 249 -0.162943 9 O pz
Vector 36 Occ=2.000000D+00 E=-3.514776D-01
MO Center= 6.1D-01, -9.5D-02, -4.1D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.394631 3 C s 192 -0.303999 7 Cl pz
14 -0.250415 1 C s 249 -0.204395 9 O pz
195 -0.193729 7 Cl pz 183 0.188141 7 Cl pz
253 -0.180360 9 O pz 278 0.172082 10 O pz
282 0.158699 10 O pz 44 -0.148593 2 C px
Vector 37 Occ=2.000000D+00 E=-3.323150D-01
MO Center= -1.6D+00, -2.0D+00, -1.0D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.465734 7 Cl px 193 0.322670 7 Cl px
181 -0.291569 7 Cl px 191 -0.243663 7 Cl py
187 0.221934 7 Cl px 14 -0.190359 1 C s
194 -0.165946 7 Cl py 182 0.153284 7 Cl py
188 -0.116837 7 Cl py 73 -0.103561 3 C px
Vector 38 Occ=2.000000D+00 E=-3.178881D-01
MO Center= 2.1D+00, -1.2D-03, -2.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.312868 9 O px 251 0.292669 9 O px
243 0.217042 9 O px 248 0.168786 9 O py
252 0.161226 9 O py 65 0.135508 3 C px
222 -0.127068 8 C px 190 -0.123149 7 Cl px
277 0.120106 10 O py 244 0.117934 9 O py
Vector 39 Occ=2.000000D+00 E=-2.846517D-01
MO Center= -4.4D-01, 4.6D-01, -2.6D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 -0.207595 3 C pz 154 0.207718 6 C pz
9 0.192430 1 C pz 96 -0.178312 4 C pz
158 0.168883 6 C pz 71 -0.163374 3 C pz
13 0.160962 1 C pz 100 -0.146739 4 C pz
150 0.136548 6 C pz 63 -0.135034 3 C pz
Vector 40 Occ=2.000000D+00 E=-2.682961D-01
MO Center= -9.2D-01, -2.2D-01, 6.4D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.291795 7 Cl pz 195 0.221655 7 Cl pz
125 -0.211175 5 C pz 38 0.203914 2 C pz
129 -0.180824 5 C pz 183 -0.177728 7 Cl pz
42 0.175140 2 C pz 96 -0.151445 4 C pz
121 -0.138616 5 C pz 189 0.136929 7 Cl pz
Vector 41 Occ=0.000000D+00 E=-7.444395D-02
MO Center= 5.2D-01, 4.7D-01, -5.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.357050 3 C pz 224 0.282417 8 C pz
158 0.258687 6 C pz 162 0.234581 6 C pz
220 0.211441 8 C pz 104 -0.210147 4 C pz
71 0.204625 3 C pz 159 -0.204018 6 C s
46 -0.200374 2 C pz 154 0.192438 6 C pz
Vector 42 Occ=0.000000D+00 E=-3.811444D-02
MO Center= -6.3D-01, 3.7D-01, 1.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.502181 5 C pz 104 -0.438695 4 C pz
46 0.361597 2 C pz 17 -0.359228 1 C pz
129 0.339858 5 C pz 13 -0.300863 1 C pz
100 -0.302314 4 C pz 42 0.300607 2 C pz
125 0.233384 5 C pz 9 -0.204961 1 C pz
Vector 43 Occ=0.000000D+00 E=-1.124933D-02
MO Center= 5.0D-01, 1.3D+00, 2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 3.222562 8 C s 132 2.436600 5 C py
73 -2.065394 3 C px 130 2.047706 5 C s
159 -1.886569 6 C s 72 -1.769995 3 C s
15 -1.668529 1 C px 43 1.639395 2 C s
322 -1.568352 13 H s 196 1.555915 7 Cl s
Vector 44 Occ=0.000000D+00 E= 2.219000D-03
MO Center= -1.8D+00, -2.3D+00, -4.1D-03, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 6.009596 7 Cl s 132 4.665514 5 C py
131 1.873425 5 C px 198 1.836324 7 Cl py
225 1.752451 8 C s 14 -1.571369 1 C s
72 -1.548380 3 C s 103 -1.404864 4 C py
322 -1.340352 13 H s 102 1.251676 4 C px
Vector 45 Occ=0.000000D+00 E= 8.438519D-03
MO Center= -1.3D+00, 1.1D+00, 1.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
332 3.256885 14 H s 130 -2.886936 5 C s
160 2.822990 6 C px 72 2.218244 3 C s
132 -2.184509 5 C py 16 -1.993727 1 C py
302 1.780305 11 H s 45 1.624865 2 C py
196 -1.579844 7 Cl s 225 -1.150417 8 C s
Vector 46 Occ=0.000000D+00 E= 1.346039D-02
MO Center= 3.8D-01, 2.5D-01, 6.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.572574 1 C s 130 -5.114269 5 C s
322 4.197122 13 H s 103 2.785500 4 C py
225 -2.508666 8 C s 102 -2.390160 4 C px
312 -2.281340 12 H s 44 2.113445 2 C px
302 -1.774304 11 H s 159 1.451020 6 C s
Vector 47 Occ=0.000000D+00 E= 1.789688D-02
MO Center= 4.5D-01, 2.3D-01, -5.9D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.851436 1 C s 130 -2.363061 5 C s
322 1.231691 13 H s 103 1.219285 4 C py
196 1.220717 7 Cl s 131 0.947182 5 C px
44 0.828196 2 C px 74 -0.827187 3 C py
332 -0.728477 14 H s 72 -0.717324 3 C s
Vector 48 Occ=0.000000D+00 E= 3.256993D-02
MO Center= -3.4D-01, 1.4D+00, -1.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.022783 3 C s 14 -7.460197 1 C s
160 4.379220 6 C px 332 4.306744 14 H s
130 -4.263853 5 C s 103 -3.795034 4 C py
312 -2.836222 12 H s 302 -2.719367 11 H s
15 -2.669845 1 C px 131 -2.635279 5 C px
Vector 49 Occ=0.000000D+00 E= 3.921196D-02
MO Center= 7.6D-01, 4.2D-01, -7.2D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.110083 3 C s 332 3.262154 14 H s
160 2.914177 6 C px 322 -2.591077 13 H s
225 -2.551117 8 C s 16 2.258572 1 C py
226 2.205933 8 C px 302 -2.192192 11 H s
14 -1.927929 1 C s 103 -1.910913 4 C py
Vector 50 Occ=0.000000D+00 E= 4.147103D-02
MO Center= 1.9D-02, 1.0D+00, -1.4D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 4.967303 8 C s 312 4.627599 12 H s
302 -4.358453 11 H s 130 4.180135 5 C s
159 -4.123611 6 C s 72 -3.831762 3 C s
44 -3.384275 2 C px 15 -3.250228 1 C px
196 -3.167440 7 Cl s 45 -2.674933 2 C py
Vector 51 Occ=0.000000D+00 E= 4.880978D-02
MO Center= -4.8D-01, -1.7D-01, 8.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.003338 3 C s 130 -5.581537 5 C s
132 4.692944 5 C py 196 4.449219 7 Cl s
14 -3.411824 1 C s 15 -2.380081 1 C px
103 -2.364980 4 C py 16 2.005127 1 C py
73 -1.968496 3 C px 102 -1.582868 4 C px
Vector 52 Occ=0.000000D+00 E= 6.358066D-02
MO Center= -7.0D-01, -2.3D-01, 9.0D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
312 4.587656 12 H s 45 -3.372260 2 C py
16 2.558934 1 C py 302 -2.491533 11 H s
342 -2.147739 15 H s 130 2.079274 5 C s
159 1.869207 6 C s 43 -1.835371 2 C s
72 -1.829509 3 C s 14 1.768055 1 C s
Vector 53 Occ=0.000000D+00 E= 7.049184D-02
MO Center= 4.4D-01, -1.4D-02, 5.9D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.581923 3 C s 225 -12.303796 8 C s
132 -9.252499 5 C py 196 -9.003247 7 Cl s
159 8.859967 6 C s 131 -5.956102 5 C px
226 4.822384 8 C px 302 4.079203 11 H s
74 -3.625190 3 C py 101 3.439448 4 C s
Vector 54 Occ=0.000000D+00 E= 7.379803D-02
MO Center= 4.6D-01, 4.5D-01, 8.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.228737 5 C s 159 4.206530 6 C s
312 4.082906 12 H s 45 -3.815880 2 C py
16 3.722724 1 C py 43 -3.351963 2 C s
225 -3.123043 8 C s 73 2.119753 3 C px
342 -2.052724 15 H s 226 1.939932 8 C px
Vector 55 Occ=0.000000D+00 E= 7.921618D-02
MO Center= 4.1D-02, 2.8D-01, -3.6D-04, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.045169 3 C s 225 -14.926392 8 C s
159 12.482813 6 C s 43 -8.018910 2 C s
73 6.751501 3 C px 130 -5.984230 5 C s
16 4.586358 1 C py 102 -4.574331 4 C px
15 4.356075 1 C px 226 3.871194 8 C px
Vector 56 Occ=0.000000D+00 E= 8.950135D-02
MO Center= -1.1D-01, -2.7D-03, -6.4D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 20.135180 8 C s 72 -13.974655 3 C s
159 -13.373860 6 C s 43 10.437367 2 C s
161 -6.983710 6 C py 15 -5.534331 1 C px
73 -5.546988 3 C px 226 -5.134347 8 C px
16 -4.749243 1 C py 131 4.310594 5 C px
Vector 57 Occ=0.000000D+00 E= 9.601222D-02
MO Center= -5.0D-01, 4.6D-02, 1.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.226558 5 C s 72 -4.423695 3 C s
102 4.299936 4 C px 312 4.061035 12 H s
302 -3.263877 11 H s 16 3.195897 1 C py
342 -3.163834 15 H s 227 3.123211 8 C py
45 -2.439709 2 C py 161 2.127878 6 C py
Vector 58 Occ=0.000000D+00 E= 1.055940D-01
MO Center= 1.5D-01, 1.8D+00, 3.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.112604 1 C s 130 -6.242241 5 C s
44 4.325009 2 C px 72 4.177668 3 C s
302 -4.022482 11 H s 15 -3.914153 1 C px
312 -3.542708 12 H s 45 3.484616 2 C py
161 -3.245678 6 C py 43 3.155508 2 C s
Vector 59 Occ=0.000000D+00 E= 1.132362D-01
MO Center= -8.1D-01, 9.7D-01, 7.6D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 6.537291 1 C py 302 -6.103370 11 H s
132 5.176968 5 C py 74 4.244030 3 C py
45 -3.635919 2 C py 72 3.561735 3 C s
103 -3.485328 4 C py 14 -3.306033 1 C s
130 2.877706 5 C s 15 -2.510162 1 C px
Vector 60 Occ=0.000000D+00 E= 1.159558D-01
MO Center= -1.8D-01, 4.1D-01, -1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.786373 5 C s 72 -9.193596 3 C s
225 6.913694 8 C s 196 -6.001724 7 Cl s
312 5.885156 12 H s 45 -5.733129 2 C py
14 -5.253636 1 C s 159 -4.383736 6 C s
44 -4.226507 2 C px 74 3.587263 3 C py
Vector 61 Occ=0.000000D+00 E= 1.187495D-01
MO Center= -9.1D-01, 3.1D-01, 6.2D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -29.608718 5 C s 72 26.967720 3 C s
225 -13.480877 8 C s 196 9.283318 7 Cl s
159 8.735821 6 C s 102 -6.566650 4 C px
103 -6.124773 4 C py 73 6.011655 3 C px
132 5.830680 5 C py 160 5.087129 6 C px
Vector 62 Occ=0.000000D+00 E= 1.226502D-01
MO Center= -1.6D+00, 1.1D-01, 2.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.151600 3 C s 332 5.403920 14 H s
160 5.040259 6 C px 196 -4.901705 7 Cl s
132 -4.618722 5 C py 14 -4.385895 1 C s
131 -3.876987 5 C px 225 -3.625075 8 C s
302 2.695596 11 H s 16 -2.676131 1 C py
Vector 63 Occ=0.000000D+00 E= 1.264854D-01
MO Center= 3.8D-01, -5.2D-01, -9.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.908083 1 C s 72 -14.321999 3 C s
103 10.571439 4 C py 225 -9.919699 8 C s
44 9.830295 2 C px 132 -9.405045 5 C py
322 8.323839 13 H s 73 7.769796 3 C px
159 5.823057 6 C s 196 -5.723171 7 Cl s
Vector 64 Occ=0.000000D+00 E= 1.286758D-01
MO Center= -1.1D+00, -3.9D-01, -8.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.048467 1 C s 130 -15.878382 5 C s
72 -10.085329 3 C s 161 -7.835861 6 C py
131 7.294022 5 C px 322 6.492476 13 H s
160 -5.830016 6 C px 103 5.798229 4 C py
73 4.950300 3 C px 102 -4.710666 4 C px
Vector 65 Occ=0.000000D+00 E= 1.303828D-01
MO Center= -1.3D+00, -4.6D-01, -3.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.253584 1 C s 72 -17.203944 3 C s
160 -9.727823 6 C px 103 7.970327 4 C py
131 7.746134 5 C px 322 6.983819 13 H s
130 -6.894502 5 C s 332 -6.904298 14 H s
161 -6.768985 6 C py 102 -3.782168 4 C px
Vector 66 Occ=0.000000D+00 E= 1.338734D-01
MO Center= -4.6D-01, 1.2D-01, 3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.163205 3 C s 14 -8.134565 1 C s
130 -6.282660 5 C s 102 -3.972677 4 C px
132 3.669532 5 C py 196 3.601348 7 Cl s
75 3.556784 3 C pz 133 3.090407 5 C pz
45 2.975821 2 C py 104 -2.821435 4 C pz
Vector 67 Occ=0.000000D+00 E= 1.360621D-01
MO Center= -1.2D+00, 6.1D-01, -5.5D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.973196 3 C s 14 -7.468830 1 C s
160 7.016348 6 C px 332 6.576549 14 H s
225 -6.073586 8 C s 322 5.767439 13 H s
302 -5.682756 11 H s 196 -5.313435 7 Cl s
45 4.988432 2 C py 131 -4.605220 5 C px
Vector 68 Occ=0.000000D+00 E= 1.464143D-01
MO Center= 4.0D-01, 3.1D-01, -2.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 21.648298 5 C s 72 -10.399347 3 C s
161 8.741647 6 C py 312 7.621033 12 H s
196 -7.023783 7 Cl s 14 -6.809619 1 C s
45 -6.519487 2 C py 43 -6.246235 2 C s
16 5.583204 1 C py 15 4.977873 1 C px
Vector 69 Occ=0.000000D+00 E= 1.588054D-01
MO Center= 1.1D-01, 1.3D-01, 4.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.819433 3 C s 130 -16.925255 5 C s
225 -15.828021 8 C s 159 9.085732 6 C s
102 -5.390056 4 C px 226 5.293690 8 C px
44 4.513285 2 C px 103 -3.736781 4 C py
43 -3.624464 2 C s 196 2.308240 7 Cl s
Vector 70 Occ=0.000000D+00 E= 1.656221D-01
MO Center= -7.5D-01, 3.6D-01, 2.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -14.160387 8 C s 159 13.731328 6 C s
15 12.280354 1 C px 130 8.993418 5 C s
43 -7.439868 2 C s 73 6.241989 3 C px
161 6.160010 6 C py 302 5.888751 11 H s
44 5.005803 2 C px 103 4.515376 4 C py
Vector 71 Occ=0.000000D+00 E= 1.768781D-01
MO Center= -5.4D-01, 8.7D-01, -1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 33.339648 5 C s 14 -19.753788 1 C s
16 11.858617 1 C py 161 11.718737 6 C py
72 -9.964604 3 C s 102 9.926389 4 C px
45 -7.198079 2 C py 74 7.180402 3 C py
131 -6.475557 5 C px 43 -5.657860 2 C s
Vector 72 Occ=0.000000D+00 E= 1.798014D-01
MO Center= -6.6D-01, 8.9D-01, 1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.782669 1 C s 44 11.782115 2 C px
225 -10.901178 8 C s 72 -10.844504 3 C s
130 -9.986770 5 C s 161 -9.585910 6 C py
16 8.481302 1 C py 45 -8.202436 2 C py
196 7.230654 7 Cl s 132 7.069859 5 C py
Vector 73 Occ=0.000000D+00 E= 1.805847D-01
MO Center= -5.1D-01, 9.6D-01, -2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.279464 5 C s 312 -8.463735 12 H s
302 6.761501 11 H s 14 -6.314746 1 C s
45 6.121842 2 C py 15 5.990568 1 C px
72 -5.609408 3 C s 75 5.495561 3 C pz
161 5.371911 6 C py 16 -4.935582 1 C py
Vector 74 Occ=0.000000D+00 E= 1.845421D-01
MO Center= -4.7D-01, 3.7D-01, -1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 46.708162 5 C s 72 -33.218595 3 C s
102 15.324643 4 C px 161 13.697131 6 C py
14 -12.575492 1 C s 15 9.079382 1 C px
16 8.849671 1 C py 74 7.559328 3 C py
45 -6.217464 2 C py 103 5.742977 4 C py
Vector 75 Occ=0.000000D+00 E= 2.014882D-01
MO Center= 2.6D-01, 7.1D-01, 1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 59.866336 3 C s 14 -31.002644 1 C s
130 -18.854277 5 C s 131 -16.871501 5 C px
44 -12.194291 2 C px 196 -11.691072 7 Cl s
103 -10.589541 4 C py 225 -10.581615 8 C s
102 -9.098469 4 C px 160 8.462644 6 C px
Vector 76 Occ=0.000000D+00 E= 2.035869D-01
MO Center= -1.5D-01, 1.1D+00, 2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 35.039928 1 C s 72 -19.867431 3 C s
132 -19.888406 5 C py 196 -16.249129 7 Cl s
161 -10.787574 6 C py 43 10.053753 2 C s
44 8.330841 2 C px 130 -8.319754 5 C s
103 8.141038 4 C py 16 -7.604940 1 C py
Vector 77 Occ=0.000000D+00 E= 2.058924D-01
MO Center= -2.8D-01, 5.7D-01, 1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 45.787979 1 C s 130 -22.743193 5 C s
132 -22.849598 5 C py 225 -17.409661 8 C s
196 -15.935236 7 Cl s 73 15.000139 3 C px
159 11.565256 6 C s 74 -10.846078 3 C py
161 -9.460284 6 C py 72 -8.470333 3 C s
Vector 78 Occ=0.000000D+00 E= 2.090139D-01
MO Center= 8.5D-01, 7.5D-01, -2.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 37.498047 3 C s 14 -29.401385 1 C s
225 -19.102012 8 C s 159 14.377472 6 C s
43 -13.083043 2 C s 161 12.167035 6 C py
131 -10.414443 5 C px 16 8.115583 1 C py
102 -6.393373 4 C px 196 -5.402384 7 Cl s
Vector 79 Occ=0.000000D+00 E= 2.222527D-01
MO Center= -7.6D-01, 5.7D-01, -1.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 35.217257 3 C s 130 -31.119477 5 C s
15 -21.931536 1 C px 159 -21.037465 6 C s
43 19.800772 2 C s 73 -19.893736 3 C px
45 13.455758 2 C py 225 12.829997 8 C s
44 -11.398143 2 C px 16 -11.202365 1 C py
Vector 80 Occ=0.000000D+00 E= 2.394145D-01
MO Center= 1.5D+00, 7.8D-01, -2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 42.240345 8 C s 159 -36.242608 6 C s
72 -35.076192 3 C s 43 17.842784 2 C s
73 -15.373662 3 C px 44 -14.654935 2 C px
16 -13.505366 1 C py 226 -12.331459 8 C px
15 -10.656579 1 C px 161 -9.207204 6 C py
Vector 81 Occ=0.000000D+00 E= 2.454802D-01
MO Center= 5.3D-01, 1.9D-01, -9.4D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 51.643137 8 C s 159 -43.648865 6 C s
72 -39.913266 3 C s 43 34.849771 2 C s
73 -24.730021 3 C px 15 -22.378159 1 C px
196 -21.871253 7 Cl s 161 -19.288655 6 C py
130 16.789253 5 C s 16 -13.663332 1 C py
Vector 82 Occ=0.000000D+00 E= 2.527116D-01
MO Center= 6.2D-01, 1.2D-01, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.009027 3 C s 196 -13.109062 7 Cl s
130 -11.760143 5 C s 225 -11.256877 8 C s
159 9.650724 6 C s 132 -8.052921 5 C py
14 5.729624 1 C s 101 4.564808 4 C s
161 -4.514981 6 C py 45 4.471697 2 C py
Vector 83 Occ=0.000000D+00 E= 2.557329D-01
MO Center= 1.4D+00, 3.2D-01, -1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 22.260600 5 C s 14 -16.397488 1 C s
225 9.947495 8 C s 72 -7.550487 3 C s
74 6.573730 3 C py 73 -6.048273 3 C px
16 5.362356 1 C py 159 -5.338594 6 C s
132 5.246803 5 C py 161 5.037488 6 C py
Vector 84 Occ=0.000000D+00 E= 2.563693D-01
MO Center= 5.5D-01, 4.3D-01, -1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 26.214378 8 C s 159 -23.285060 6 C s
43 20.931050 2 C s 161 -17.837611 6 C py
15 -15.366963 1 C px 72 -15.237531 3 C s
73 -14.090497 3 C px 14 13.324671 1 C s
130 -8.408950 5 C s 16 -7.071010 1 C py
Vector 85 Occ=0.000000D+00 E= 2.640164D-01
MO Center= 5.1D-01, 2.7D-01, 3.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 38.936565 1 C s 130 -30.620191 5 C s
44 14.740367 2 C px 225 -13.727907 8 C s
196 12.578105 7 Cl s 131 12.102104 5 C px
73 11.832696 3 C px 161 -11.556578 6 C py
74 -9.210507 3 C py 72 -9.021094 3 C s
Vector 86 Occ=0.000000D+00 E= 2.717844D-01
MO Center= -4.3D-01, 7.9D-01, -1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.352043 3 C s 130 -32.600340 5 C s
15 -23.576544 1 C px 14 -22.573559 1 C s
159 -22.495697 6 C s 44 -18.962720 2 C px
43 18.467310 2 C s 225 17.160529 8 C s
73 -15.447899 3 C px 16 -12.787448 1 C py
Vector 87 Occ=0.000000D+00 E= 2.761173D-01
MO Center= 9.3D-01, 4.7D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -17.509262 8 C s 159 17.369927 6 C s
14 -11.813344 1 C s 43 -11.474251 2 C s
72 11.402699 3 C s 161 11.397264 6 C py
15 10.225197 1 C px 103 -9.015936 4 C py
130 8.826938 5 C s 44 7.606855 2 C px
Vector 88 Occ=0.000000D+00 E= 2.861408D-01
MO Center= 2.2D+00, 2.8D-01, -8.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.870512 3 C s 130 -28.843017 5 C s
225 -8.395434 8 C s 74 -8.193937 3 C py
102 -7.904330 4 C px 45 5.905739 2 C py
160 5.753904 6 C px 44 -5.513815 2 C px
15 -5.372920 1 C px 227 4.644671 8 C py
Vector 89 Occ=0.000000D+00 E= 2.891298D-01
MO Center= 1.9D+00, 9.7D-01, 5.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 51.100947 3 C s 14 -44.288313 1 C s
44 -25.123372 2 C px 225 19.179293 8 C s
159 -16.641082 6 C s 73 -14.589722 3 C px
45 14.139449 2 C py 15 -13.988080 1 C px
131 -13.475588 5 C px 103 -13.119087 4 C py
Vector 90 Occ=0.000000D+00 E= 2.952557D-01
MO Center= 1.2D+00, 8.2D-01, 6.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 45.040574 3 C s 14 -36.375775 1 C s
44 -14.504003 2 C px 102 -11.589086 4 C px
103 -10.898648 4 C py 131 -10.037969 5 C px
160 7.878719 6 C px 161 7.772865 6 C py
74 6.377300 3 C py 15 -5.704943 1 C px
Vector 91 Occ=0.000000D+00 E= 3.081445D-01
MO Center= -1.8D-01, 8.3D-01, -1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 23.246581 5 C s 16 17.002356 1 C py
45 -12.501677 2 C py 14 -9.998152 1 C s
302 -9.118303 11 H s 74 7.968963 3 C py
196 -7.601451 7 Cl s 312 7.567760 12 H s
72 -5.730409 3 C s 43 -5.670530 2 C s
Vector 92 Occ=0.000000D+00 E= 3.166564D-01
MO Center= 1.2D+00, 2.5D-01, -4.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 29.473444 5 C s 72 -20.474900 3 C s
102 16.736448 4 C px 161 10.848465 6 C py
14 -9.401560 1 C s 103 7.845560 4 C py
44 6.221216 2 C px 73 -6.130937 3 C px
16 5.768608 1 C py 160 5.603111 6 C px
Vector 93 Occ=0.000000D+00 E= 3.306960D-01
MO Center= -2.3D-01, 3.2D-01, -2.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.217887 5 C s 72 -11.466389 3 C s
102 11.479733 4 C px 45 -9.869055 2 C py
103 -7.124685 4 C py 43 -6.750060 2 C s
161 6.510679 6 C py 322 -6.252115 13 H s
15 6.196806 1 C px 74 5.596719 3 C py
Vector 94 Occ=0.000000D+00 E= 3.360928D-01
MO Center= -1.9D-01, 9.2D-01, 2.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 30.410433 8 C s 159 -24.340813 6 C s
130 21.643067 5 C s 73 -19.922134 3 C px
43 17.015274 2 C s 72 -16.986351 3 C s
44 -16.708916 2 C px 14 -15.395942 1 C s
160 -15.119049 6 C px 196 -10.893190 7 Cl s
Vector 95 Occ=0.000000D+00 E= 3.468763D-01
MO Center= 4.8D-01, 1.0D+00, 9.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.246075 1 C s 130 -15.752809 5 C s
16 -13.997802 1 C py 283 10.427873 10 O s
132 -10.193107 5 C py 74 -9.705205 3 C py
45 9.652527 2 C py 103 9.624405 4 C py
302 9.382292 11 H s 15 8.312893 1 C px
Vector 96 Occ=0.000000D+00 E= 3.575065D-01
MO Center= 8.8D-01, -4.1D-03, -1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.890592 6 C s 15 12.685417 1 C px
73 12.534851 3 C px 225 -11.345938 8 C s
43 -10.280681 2 C s 14 8.348235 1 C s
131 7.975874 5 C px 102 -7.158272 4 C px
254 6.942730 9 O s 322 6.959045 13 H s
Vector 97 Occ=0.000000D+00 E= 3.834433D-01
MO Center= 4.7D-02, -2.0D-01, -1.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.194748 3 C s 130 -14.594731 5 C s
14 -13.959014 1 C s 15 -11.662305 1 C px
103 -8.438098 4 C py 44 -8.095334 2 C px
102 -7.199506 4 C px 73 -6.843424 3 C px
43 6.122157 2 C s 131 -5.918890 5 C px
Vector 98 Occ=0.000000D+00 E= 4.069971D-01
MO Center= -3.9D-02, 5.8D-01, -2.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.906758 1 C s 73 9.975769 3 C px
39 7.291961 2 C s 225 -6.418883 8 C s
159 6.360369 6 C s 130 -6.229678 5 C s
132 -5.630619 5 C py 283 -5.532691 10 O s
15 4.720143 1 C px 74 -4.438124 3 C py
Vector 99 Occ=0.000000D+00 E= 4.117283D-01
MO Center= -1.0D+00, -5.4D-01, 7.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 8.191361 8 C s 130 7.876437 5 C s
72 -7.010869 3 C s 159 -6.256553 6 C s
14 -5.839279 1 C s 73 -5.664907 3 C px
102 5.128179 4 C px 221 -4.920868 8 C s
132 4.514285 5 C py 155 -3.782083 6 C s
Vector 100 Occ=0.000000D+00 E= 4.146113D-01
MO Center= 1.1D-01, -3.4D-01, -2.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.854160 3 C s 130 -9.509390 5 C s
225 -8.843520 8 C s 159 6.983249 6 C s
102 -5.619258 4 C px 14 -5.578837 1 C s
254 5.116769 9 O s 103 -4.666305 4 C py
221 -4.344561 8 C s 43 -3.843308 2 C s
Vector 101 Occ=0.000000D+00 E= 4.197722D-01
MO Center= -1.4D+00, -1.2D+00, -1.5D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -16.183251 5 C s 72 15.084620 3 C s
225 -6.432532 8 C s 16 -6.007299 1 C py
126 5.473813 5 C s 39 -4.507048 2 C s
74 -4.189584 3 C py 132 -3.629565 5 C py
45 3.596186 2 C py 302 2.450515 11 H s
Vector 102 Occ=0.000000D+00 E= 4.333784D-01
MO Center= -8.4D-01, -1.0D-01, -8.0D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.666778 1 C s 72 -13.037368 3 C s
225 11.860306 8 C s 43 8.903797 2 C s
159 -8.496511 6 C s 97 7.243869 4 C s
161 -6.864980 6 C py 16 -6.731923 1 C py
160 -4.893091 6 C px 130 -4.624338 5 C s
Vector 103 Occ=0.000000D+00 E= 4.404530D-01
MO Center= -1.5D+00, -1.6D+00, -8.4D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.908216 6 C s 102 -3.527856 4 C px
16 3.303447 1 C py 73 3.250944 3 C px
74 3.171454 3 C py 45 -3.081141 2 C py
196 -2.818809 7 Cl s 227 -2.169848 8 C py
103 -2.139887 4 C py 130 2.137116 5 C s
Vector 104 Occ=0.000000D+00 E= 4.431462D-01
MO Center= -1.2D+00, -1.1D+00, 2.1D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.170611 3 C s 130 -4.292725 5 C s
102 -3.298103 4 C px 196 -3.208645 7 Cl s
126 2.950824 5 C s 254 -2.963637 9 O s
44 -2.780181 2 C px 73 2.565856 3 C px
225 2.249429 8 C s 97 2.235808 4 C s
Vector 105 Occ=0.000000D+00 E= 4.482298D-01
MO Center= -9.8D-01, -7.9D-01, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.059943 3 C s 225 -11.859301 8 C s
159 11.719966 6 C s 14 -8.739767 1 C s
43 -8.698230 2 C s 73 8.109684 3 C px
103 -6.037640 4 C py 161 5.933789 6 C py
16 5.124711 1 C py 15 4.411054 1 C px
Vector 106 Occ=0.000000D+00 E= 4.647717D-01
MO Center= -6.1D-01, -5.3D-01, 5.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.919747 3 C s 130 -28.150670 5 C s
97 -8.930908 4 C s 45 8.866768 2 C py
161 -8.457739 6 C py 15 -8.187333 1 C px
43 8.210263 2 C s 103 -7.121420 4 C py
73 -7.070296 3 C px 102 -6.803420 4 C px
Vector 107 Occ=0.000000D+00 E= 4.714416D-01
MO Center= -9.0D-01, 5.6D-01, 3.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -13.836614 5 C s 14 13.170422 1 C s
73 9.942660 3 C px 159 8.280555 6 C s
131 8.063250 5 C px 132 7.402293 5 C py
196 7.285390 7 Cl s 102 -6.372190 4 C px
43 -6.178923 2 C s 155 -6.076655 6 C s
Vector 108 Occ=0.000000D+00 E= 4.810056D-01
MO Center= -6.7D-01, 9.8D-02, 2.0D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.726671 3 C s 130 -14.361027 5 C s
225 -8.932243 8 C s 14 -8.167858 1 C s
159 6.423674 6 C s 102 -6.341140 4 C px
43 -5.060911 2 C s 97 4.576078 4 C s
10 3.943306 1 C s 73 3.931621 3 C px
Vector 109 Occ=0.000000D+00 E= 4.941953D-01
MO Center= -1.1D+00, 2.1D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.267832 6 C s 43 -11.016567 2 C s
225 -10.555753 8 C s 132 10.460017 5 C py
130 9.688594 5 C s 196 9.714825 7 Cl s
14 -9.221409 1 C s 15 8.000947 1 C px
161 7.643800 6 C py 10 6.833673 1 C s
Vector 110 Occ=0.000000D+00 E= 4.973881D-01
MO Center= -5.0D-01, -1.9D-01, 1.0D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.202543 1 C s 130 -7.955416 5 C s
102 -6.080246 4 C px 10 -5.546224 1 C s
73 5.069738 3 C px 97 4.157082 4 C s
321 4.168121 13 H s 99 4.011181 4 C py
69 3.723309 3 C px 126 -3.630964 5 C s
Vector 111 Occ=0.000000D+00 E= 5.021546D-01
MO Center= 1.9D-01, 7.4D-01, 8.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.265222 3 C s 225 -21.314433 8 C s
130 -19.507912 5 C s 221 -16.406309 8 C s
159 16.145647 6 C s 43 -10.260358 2 C s
73 8.867520 3 C px 102 -8.425088 4 C px
39 7.244568 2 C s 16 5.765397 1 C py
Vector 112 Occ=0.000000D+00 E= 5.160792D-01
MO Center= -8.7D-01, 1.0D+00, 9.5D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 27.593247 3 C s 130 -15.615798 5 C s
225 -13.520448 8 C s 159 7.326615 6 C s
131 -6.381329 5 C px 132 -6.245146 5 C py
196 -5.987097 7 Cl s 102 -4.115062 4 C px
126 4.120806 5 C s 283 4.059228 10 O s
Vector 113 Occ=0.000000D+00 E= 5.270493D-01
MO Center= -5.6D-01, 1.7D-01, -5.5D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.870950 3 C s 130 -16.784925 5 C s
225 -16.662381 8 C s 196 -10.020998 7 Cl s
159 9.309495 6 C s 132 -8.526323 5 C py
131 -8.155648 5 C px 126 7.079908 5 C s
68 -5.222620 3 C s 102 -5.062092 4 C px
Vector 114 Occ=0.000000D+00 E= 5.343233D-01
MO Center= -8.3D-01, -5.4D-01, 5.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.340147 3 C s 196 -18.853289 7 Cl s
130 -16.275960 5 C s 132 -15.168995 5 C py
126 10.381436 5 C s 131 -8.526481 5 C px
43 7.143759 2 C s 16 -6.713454 1 C py
44 -5.985670 2 C px 225 -5.229672 8 C s
Vector 115 Occ=0.000000D+00 E= 5.493955D-01
MO Center= 2.6D-01, 6.1D-01, -2.9D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -12.304878 8 C s 72 11.485903 3 C s
159 10.491789 6 C s 43 -7.571482 2 C s
196 6.345731 7 Cl s 44 5.120806 2 C px
16 4.974695 1 C py 132 4.807444 5 C py
161 4.461570 6 C py 14 -4.382908 1 C s
Vector 116 Occ=0.000000D+00 E= 5.609605D-01
MO Center= 4.1D-01, 6.5D-01, 1.4D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -8.368671 8 C s 14 7.742653 1 C s
159 7.059835 6 C s 97 -5.597253 4 C s
45 -5.526976 2 C py 10 -5.488429 1 C s
132 -5.441148 5 C py 73 5.379519 3 C px
155 5.308768 6 C s 68 4.617147 3 C s
Vector 117 Occ=0.000000D+00 E= 5.689094D-01
MO Center= 2.7D-01, 4.0D-01, -1.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.427578 3 C s 68 -9.427310 3 C s
14 -8.623610 1 C s 225 -8.281100 8 C s
159 6.364779 6 C s 130 -5.638481 5 C s
39 5.485671 2 C s 43 -5.248098 2 C s
16 3.623107 1 C py 161 3.258882 6 C py
Vector 118 Occ=0.000000D+00 E= 5.804048D-01
MO Center= 9.7D-02, 2.4D-01, 2.8D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.206059 3 C s 130 -14.035001 5 C s
10 9.136079 1 C s 15 -7.988118 1 C px
102 -7.177710 4 C px 43 6.967281 2 C s
159 -6.905308 6 C s 45 6.783374 2 C py
221 -6.793248 8 C s 44 -6.388060 2 C px
Vector 119 Occ=0.000000D+00 E= 5.872001D-01
MO Center= 2.1D-02, 8.0D-01, -1.9D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 8.501607 8 C s 68 -4.877963 3 C s
225 -3.887855 8 C s 196 3.755119 7 Cl s
72 3.681147 3 C s 16 3.629556 1 C py
159 2.556458 6 C s 217 -2.478372 8 C s
10 2.418989 1 C s 43 -2.356821 2 C s
Vector 120 Occ=0.000000D+00 E= 6.014746D-01
MO Center= 6.6D-02, 5.6D-01, -2.4D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 15.453366 5 C s 72 -11.950482 3 C s
39 -11.724554 2 C s 68 9.574126 3 C s
196 -8.917479 7 Cl s 10 6.656263 1 C s
132 -6.056400 5 C py 221 -5.775275 8 C s
102 4.747087 4 C px 35 3.384185 2 C s
Vector 121 Occ=0.000000D+00 E= 6.056301D-01
MO Center= -1.5D-01, 1.1D+00, -2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.665089 1 C s 72 -10.497905 3 C s
44 8.019105 2 C px 221 7.758744 8 C s
196 6.484668 7 Cl s 16 5.764116 1 C py
10 5.006946 1 C s 131 4.126993 5 C px
132 3.919168 5 C py 301 -3.829337 11 H s
Vector 122 Occ=0.000000D+00 E= 6.142745D-01
MO Center= 6.5D-02, 6.5D-01, -1.1D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.716762 3 C s 14 -17.791677 1 C s
10 12.502128 1 C s 225 -9.738710 8 C s
159 8.950043 6 C s 39 -8.205547 2 C s
155 -8.149360 6 C s 161 8.131196 6 C py
131 -6.336218 5 C px 43 -6.121325 2 C s
Vector 123 Occ=0.000000D+00 E= 6.235601D-01
MO Center= -9.9D-01, 5.9D-01, 3.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.840972 5 C s 16 9.793653 1 C py
14 -9.492709 1 C s 155 -8.301152 6 C s
10 7.340780 1 C s 39 7.017434 2 C s
180 6.015512 7 Cl s 132 5.559652 5 C py
159 5.079456 6 C s 74 4.996026 3 C py
Vector 124 Occ=0.000000D+00 E= 6.303154D-01
MO Center= -3.2D-01, 8.9D-01, 1.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.700130 1 C s 130 -11.654447 5 C s
161 -8.211756 6 C py 97 -8.041150 4 C s
44 6.518551 2 C px 126 4.800748 5 C s
39 4.198888 2 C s 131 3.992187 5 C px
72 -3.948621 3 C s 15 -3.717944 1 C px
Vector 125 Occ=0.000000D+00 E= 6.348300D-01
MO Center= 6.0D-01, 7.4D-01, 8.7D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 11.743665 8 C s 159 -9.998648 6 C s
221 10.020532 8 C s 15 -7.620737 1 C px
73 -6.521697 3 C px 43 5.806328 2 C s
72 -5.196370 3 C s 126 -5.152949 5 C s
132 4.954784 5 C py 155 4.845206 6 C s
Vector 126 Occ=0.000000D+00 E= 6.410231D-01
MO Center= -1.2D+00, -4.8D-01, -8.3D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 20.411702 7 Cl s 43 -15.237397 2 C s
132 13.753268 5 C py 15 11.433608 1 C px
159 10.794295 6 C s 161 9.632793 6 C py
130 9.240766 5 C s 155 -9.119497 6 C s
180 -8.552669 7 Cl s 225 -8.229941 8 C s
Vector 127 Occ=0.000000D+00 E= 6.500726D-01
MO Center= -5.7D-01, -5.3D-02, 2.6D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 23.389117 5 C s 14 -19.390619 1 C s
225 16.359982 8 C s 126 -12.125824 5 C s
159 -10.826804 6 C s 73 -9.807122 3 C px
196 -8.396646 7 Cl s 44 -8.339843 2 C px
72 -7.652959 3 C s 74 7.620055 3 C py
Vector 128 Occ=0.000000D+00 E= 6.577546D-01
MO Center= -6.7D-01, 6.1D-01, 4.5D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.385255 3 C s 225 -8.036559 8 C s
130 -7.316152 5 C s 159 7.005420 6 C s
73 6.445803 3 C px 132 -5.730742 5 C py
196 -5.591111 7 Cl s 102 -4.082564 4 C px
15 3.908497 1 C px 10 -3.729081 1 C s
Vector 129 Occ=0.000000D+00 E= 6.643808D-01
MO Center= -1.3D+00, 5.5D-01, 8.1D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 42.802170 3 C s 14 -22.977941 1 C s
130 -15.086040 5 C s 160 14.737478 6 C px
131 -10.697683 5 C px 45 10.014329 2 C py
103 -9.133123 4 C py 15 -8.639207 1 C px
155 -8.438000 6 C s 225 -7.797840 8 C s
Vector 130 Occ=0.000000D+00 E= 6.706171D-01
MO Center= 2.5D-01, 7.2D-01, -1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.539168 1 C s 130 -16.549485 5 C s
73 12.970484 3 C px 225 -12.957941 8 C s
159 10.672683 6 C s 132 -10.619527 5 C py
74 -9.278301 3 C py 16 -8.949009 1 C py
221 8.036732 8 C s 15 7.430101 1 C px
Vector 131 Occ=0.000000D+00 E= 6.757065D-01
MO Center= -8.2D-01, -4.8D-03, -8.2D-03, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.620204 3 C s 14 -22.302080 1 C s
225 -14.192997 8 C s 159 12.550619 6 C s
43 -10.636729 2 C s 155 -10.221168 6 C s
161 10.065781 6 C py 103 -9.967870 4 C py
160 9.724583 6 C px 131 -8.478597 5 C px
Vector 132 Occ=0.000000D+00 E= 6.853912D-01
MO Center= 4.0D-01, 1.7D-01, -3.6D-04, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.510452 3 C s 103 -9.071967 4 C py
14 -8.636691 1 C s 10 -7.716623 1 C s
97 7.362834 4 C s 131 -5.962406 5 C px
160 5.971213 6 C px 322 -5.865285 13 H s
44 -5.269680 2 C px 196 -4.971935 7 Cl s
Vector 133 Occ=0.000000D+00 E= 6.960593D-01
MO Center= -2.0D-01, 5.1D-01, -8.2D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.450527 5 C s 72 -12.815729 3 C s
225 11.711762 8 C s 159 -8.962965 6 C s
45 -8.911072 2 C py 196 -7.753164 7 Cl s
126 7.553773 5 C s 73 -6.712024 3 C px
68 -6.585106 3 C s 102 6.453766 4 C px
Vector 134 Occ=0.000000D+00 E= 7.095975D-01
MO Center= -3.3D-01, 3.2D-01, 1.1D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.330870 1 C s 72 -8.824335 3 C s
97 7.008853 4 C s 39 -5.801943 2 C s
44 5.491084 2 C px 196 -4.741029 7 Cl s
225 -4.693744 8 C s 254 4.401867 9 O s
45 -4.287819 2 C py 126 -4.306033 5 C s
Vector 135 Occ=0.000000D+00 E= 7.241150D-01
MO Center= 6.7D-01, 7.4D-01, -1.9D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.381108 3 C s 14 -12.818029 1 C s
15 -7.844779 1 C px 69 7.868014 3 C px
225 7.788234 8 C s 222 7.407819 8 C px
44 -6.511550 2 C px 155 6.184013 6 C s
159 -5.918485 6 C s 73 -5.847360 3 C px
Vector 136 Occ=0.000000D+00 E= 7.359093D-01
MO Center= -5.2D-01, 2.2D-01, -7.1D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.831683 1 C s 225 -10.435694 8 C s
68 9.691686 3 C s 97 -9.315662 4 C s
44 7.588277 2 C px 159 7.462745 6 C s
221 -6.810933 8 C s 196 6.623512 7 Cl s
130 -6.042548 5 C s 15 5.790363 1 C px
Vector 137 Occ=0.000000D+00 E= 7.446084D-01
MO Center= -3.2D-01, 3.7D-01, 6.2D-04, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.822198 1 C s 130 -6.328946 5 C s
74 -4.185978 3 C py 126 4.167857 5 C s
16 -4.107976 1 C py 223 -3.919405 8 C py
225 -3.633524 8 C s 283 3.432135 10 O s
68 3.225252 3 C s 97 -3.232030 4 C s
Vector 138 Occ=0.000000D+00 E= 7.571933D-01
MO Center= -6.9D-01, 7.7D-01, 5.2D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.882497 5 C s 97 -11.399604 4 C s
16 -10.105630 1 C py 39 -9.490456 2 C s
225 9.128809 8 C s 43 8.354963 2 C s
68 8.290055 3 C s 155 -8.296890 6 C s
159 -7.971950 6 C s 10 6.946007 1 C s
Vector 139 Occ=0.000000D+00 E= 7.808826D-01
MO Center= -5.9D-01, 1.8D-01, -4.3D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.636459 1 C s 126 6.943603 5 C s
68 6.218957 3 C s 155 -6.226289 6 C s
97 -5.753819 4 C s 221 -4.148331 8 C s
39 -3.968683 2 C s 160 -3.288829 6 C px
14 -2.961456 1 C s 72 2.975866 3 C s
Vector 140 Occ=0.000000D+00 E= 7.911043D-01
MO Center= 2.6D-01, 7.2D-01, 1.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.358892 1 C s 130 -11.625042 5 C s
70 -10.291967 3 C py 39 10.019547 2 C s
157 6.626736 6 C py 127 -5.909458 5 C px
161 -5.584127 6 C py 97 -5.541801 4 C s
68 -5.299251 3 C s 98 -5.194385 4 C px
Vector 141 Occ=0.000000D+00 E= 8.108563D-01
MO Center= -4.5D-01, 9.0D-02, -9.1D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.739671 6 C s 225 -7.582430 8 C s
43 -7.025853 2 C s 68 -6.812448 3 C s
126 -6.640349 5 C s 72 -6.507965 3 C s
130 6.260580 5 C s 221 6.166277 8 C s
15 5.855712 1 C px 73 5.474324 3 C px
Vector 142 Occ=0.000000D+00 E= 8.386390D-01
MO Center= 6.9D-01, 9.7D-01, 2.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.923391 2 C s 10 -6.218412 1 C s
223 5.396594 8 C py 72 -4.746671 3 C s
70 -4.450217 3 C py 283 -4.342498 10 O s
97 -4.174293 4 C s 43 -3.805792 2 C s
73 3.816834 3 C px 250 3.594350 9 O s
Vector 143 Occ=0.000000D+00 E= 8.516362D-01
MO Center= 5.5D-01, 7.9D-01, 1.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.589870 3 C s 98 5.717434 4 C px
70 5.302358 3 C py 127 4.792808 5 C px
40 -4.700049 2 C px 97 -4.067988 4 C s
39 -3.616792 2 C s 126 3.526892 5 C s
157 -3.448934 6 C py 223 3.294250 8 C py
Vector 144 Occ=0.000000D+00 E= 8.652095D-01
MO Center= 4.1D-02, 4.4D-01, 1.0D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.965793 3 C s 72 9.716720 3 C s
221 -6.361997 8 C s 97 -5.945742 4 C s
283 4.914181 10 O s 156 4.089962 6 C px
196 -4.051835 7 Cl s 130 -3.894984 5 C s
223 -3.657708 8 C py 131 -3.520362 5 C px
Vector 145 Occ=0.000000D+00 E= 8.858919D-01
MO Center= 3.3D-01, 5.4D-01, 1.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 10.564274 3 C py 40 -7.123168 2 C px
130 6.100809 5 C s 39 -6.007373 2 C s
127 6.028195 5 C px 223 -5.597431 8 C py
128 -5.002625 5 C py 157 -4.767879 6 C py
155 4.724429 6 C s 69 -4.597409 3 C px
Vector 146 Occ=0.000000D+00 E= 8.937216D-01
MO Center= -3.0D-02, 4.2D-01, -1.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.156581 3 C s 225 -9.714201 8 C s
159 9.041598 6 C s 97 -8.943649 4 C s
44 5.356934 2 C px 70 -5.120153 3 C py
99 -4.719152 4 C py 43 -4.372307 2 C s
73 4.372109 3 C px 16 3.785606 1 C py
Vector 147 Occ=0.000000D+00 E= 9.125284D-01
MO Center= -6.4D-01, -4.5D-01, 6.5D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 -8.549073 5 C px 97 8.394814 4 C s
155 -6.995106 6 C s 180 -5.897444 7 Cl s
159 3.152236 6 C s 15 3.016136 1 C px
40 -2.917694 2 C px 225 -2.725234 8 C s
98 -2.654964 4 C px 43 -2.632109 2 C s
Vector 148 Occ=0.000000D+00 E= 9.248371D-01
MO Center= -7.3D-01, -3.0D-01, 8.0D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 7.604820 7 Cl s 225 -7.309940 8 C s
159 6.300462 6 C s 39 -6.154165 2 C s
155 -5.561777 6 C s 70 4.951534 3 C py
72 4.241787 3 C s 41 3.754011 2 C py
128 3.373829 5 C py 12 -3.332286 1 C py
Vector 149 Occ=0.000000D+00 E= 9.545588D-01
MO Center= 6.6D-01, 4.4D-01, 1.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.642975 4 C s 70 6.347830 3 C py
39 -5.418276 2 C s 221 4.658212 8 C s
127 -4.254015 5 C px 128 3.822297 5 C py
225 -3.114715 8 C s 254 -2.882332 9 O s
14 2.807319 1 C s 180 2.805934 7 Cl s
Vector 150 Occ=0.000000D+00 E= 9.630834D-01
MO Center= 5.9D-01, 3.4D-01, -5.1D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.044376 4 C s 70 8.933804 3 C py
72 7.633372 3 C s 221 -6.224350 8 C s
283 6.103383 10 O s 130 -4.948331 5 C s
126 -4.746283 5 C s 14 -4.722045 1 C s
10 -4.646508 1 C s 223 -4.262055 8 C py
Vector 151 Occ=0.000000D+00 E= 9.866310D-01
MO Center= 1.3D+00, 6.2D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.430937 5 C py 39 4.808738 2 C s
180 4.683245 7 Cl s 99 -4.609935 4 C py
222 -4.500177 8 C px 250 4.394222 9 O s
130 4.299564 5 C s 97 -3.967745 4 C s
69 -3.144669 3 C px 72 -3.040250 3 C s
Vector 152 Occ=0.000000D+00 E= 9.950203D-01
MO Center= -7.0D-01, 4.9D-01, -9.9D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.996006 4 C s 39 -8.223756 2 C s
130 -6.123012 5 C s 10 5.789381 1 C s
70 5.376172 3 C py 155 -5.041601 6 C s
127 -4.866815 5 C px 99 4.561490 4 C py
12 -4.372172 1 C py 16 -3.663414 1 C py
Vector 153 Occ=0.000000D+00 E= 1.016037D+00
MO Center= 4.3D-01, 3.1D-01, -1.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.839357 6 C s 10 -5.866495 1 C s
128 -4.522700 5 C py 156 4.166030 6 C px
126 -3.756248 5 C s 39 2.381530 2 C s
180 -2.224382 7 Cl s 11 -2.203572 1 C px
12 2.023860 1 C py 254 1.780390 9 O s
Vector 154 Occ=0.000000D+00 E= 1.020926D+00
MO Center= -1.5D-01, 7.5D-01, 1.5D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.264721 5 C s 39 7.407574 2 C s
14 -6.932532 1 C s 68 -6.051278 3 C s
97 -6.026842 4 C s 10 -5.901085 1 C s
127 5.731756 5 C px 155 4.498761 6 C s
41 -4.281414 2 C py 180 4.274819 7 Cl s
Vector 155 Occ=0.000000D+00 E= 1.034881D+00
MO Center= 5.4D-01, 5.5D-01, -1.6D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.878204 1 C s 97 5.958089 4 C s
10 5.730287 1 C s 155 -5.247341 6 C s
221 -4.676048 8 C s 69 4.086230 3 C px
98 -3.474030 4 C px 130 -3.422997 5 C s
127 -3.294492 5 C px 12 -2.987039 1 C py
Vector 156 Occ=0.000000D+00 E= 1.050736D+00
MO Center= 4.1D-01, 4.9D-01, 4.4D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -9.904731 8 C s 69 9.404687 3 C px
130 -8.451336 5 C s 72 7.453757 3 C s
97 5.248442 4 C s 102 -5.159650 4 C px
155 -4.628137 6 C s 279 3.025482 10 O s
156 -2.960189 6 C px 180 2.949300 7 Cl s
Vector 157 Occ=0.000000D+00 E= 1.060195D+00
MO Center= 2.6D-01, 3.5D-01, -9.5D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 6.052199 8 C s 72 5.691236 3 C s
225 4.683864 8 C s 44 -4.312318 2 C px
155 4.139274 6 C s 14 -3.896412 1 C s
159 -3.655791 6 C s 69 -3.622268 3 C px
130 -3.106750 5 C s 15 -3.071664 1 C px
Vector 158 Occ=0.000000D+00 E= 1.069668D+00
MO Center= 1.6D+00, 9.9D-01, -9.4D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.271090 3 C s 39 7.168942 2 C s
14 -6.878727 1 C s 279 -5.934595 10 O s
130 -5.671209 5 C s 196 -4.630236 7 Cl s
250 -4.568513 9 O s 44 -4.255586 2 C px
131 -4.185321 5 C px 68 -4.110645 3 C s
Vector 159 Occ=0.000000D+00 E= 1.075661D+00
MO Center= 8.6D-01, 9.0D-01, 3.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 7.207728 10 O s 72 6.923922 3 C s
10 -6.377682 1 C s 155 5.775874 6 C s
126 -4.687745 5 C s 39 4.660666 2 C s
221 -4.587305 8 C s 130 -4.347371 5 C s
283 -4.313450 10 O s 156 3.732370 6 C px
Vector 160 Occ=0.000000D+00 E= 1.094493D+00
MO Center= 4.0D-01, 1.1D+00, -3.1D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.732274 2 C s 10 -8.827223 1 C s
68 -8.370144 3 C s 225 6.965064 8 C s
159 -6.013653 6 C s 70 -5.791885 3 C py
41 -5.299337 2 C py 73 -5.250310 3 C px
72 -4.533286 3 C s 97 -3.882485 4 C s
Vector 161 Occ=0.000000D+00 E= 1.099301D+00
MO Center= 6.6D-01, 5.0D-01, -4.5D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.394722 3 C s 130 -7.575632 5 C s
39 -6.537328 2 C s 97 6.301401 4 C s
225 -6.127798 8 C s 70 5.889538 3 C py
159 5.029080 6 C s 102 -4.088836 4 C px
40 -3.683195 2 C px 41 3.620295 2 C py
Vector 162 Occ=0.000000D+00 E= 1.103530D+00
MO Center= 1.3D+00, 3.8D-01, -1.9D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 14.490425 6 C s 68 -10.347903 3 C s
39 9.457315 2 C s 225 -7.532779 8 C s
10 -5.812072 1 C s 159 5.307459 6 C s
250 -5.147036 9 O s 72 4.920948 3 C s
128 -4.561433 5 C py 156 4.489015 6 C px
Vector 163 Occ=0.000000D+00 E= 1.123897D+00
MO Center= 1.8D+00, 6.3D-01, -4.0D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.892196 3 C s 130 -15.445329 5 C s
225 -13.017112 8 C s 155 11.685076 6 C s
39 10.846481 2 C s 10 -10.366245 1 C s
159 9.808734 6 C s 102 -6.373954 4 C px
156 4.829885 6 C px 128 -4.703492 5 C py
Vector 164 Occ=0.000000D+00 E= 1.137539D+00
MO Center= 1.4D+00, 6.3D-01, -3.3D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.309623 5 C s 10 4.908488 1 C s
221 -4.705147 8 C s 98 4.160883 4 C px
70 4.051992 3 C py 72 3.638545 3 C s
279 3.423097 10 O s 39 -2.992037 2 C s
130 -2.983145 5 C s 69 2.605389 3 C px
Vector 165 Occ=0.000000D+00 E= 1.151639D+00
MO Center= 8.0D-01, 6.6D-01, 2.2D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.553308 4 C s 14 10.113131 1 C s
221 9.710270 8 C s 126 -7.468617 5 C s
10 -6.677851 1 C s 72 -6.642326 3 C s
279 -5.056958 10 O s 69 -4.151176 3 C px
127 -3.914898 5 C px 225 -3.656606 8 C s
Vector 166 Occ=0.000000D+00 E= 1.167988D+00
MO Center= 3.2D-02, 5.0D-01, -6.9D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -35.964197 4 C s 10 32.853459 1 C s
39 -29.180122 2 C s 155 -24.712139 6 C s
68 22.577717 3 C s 126 22.458584 5 C s
69 -19.525121 3 C px 99 -13.417693 4 C py
41 12.730711 2 C py 156 -11.751743 6 C px
Vector 167 Occ=0.000000D+00 E= 1.173987D+00
MO Center= -2.2D-01, 3.4D-01, -6.3D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 30.427044 3 C s 126 29.173559 5 C s
155 -29.057891 6 C s 39 -26.605848 2 C s
97 -26.198711 4 C s 10 21.104966 1 C s
156 -12.972138 6 C px 69 -12.145976 3 C px
128 11.996980 5 C py 99 -11.073882 4 C py
Vector 168 Occ=0.000000D+00 E= 1.180518D+00
MO Center= -3.0D-01, 5.2D-01, 2.8D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.252451 5 C s 39 -10.670079 2 C s
97 -9.107412 4 C s 10 8.618911 1 C s
98 7.903511 4 C px 127 5.684473 5 C px
155 -5.517701 6 C s 68 5.146267 3 C s
12 -4.909535 1 C py 156 -4.688436 6 C px
Vector 169 Occ=0.000000D+00 E= 1.196568D+00
MO Center= 2.8D-01, 3.4D-01, -1.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.725921 2 C s 72 -17.738956 3 C s
126 -17.017641 5 C s 130 13.221160 5 C s
68 -11.766047 3 C s 41 -8.210521 2 C py
97 7.308418 4 C s 155 6.700934 6 C s
10 -6.154252 1 C s 69 5.950537 3 C px
Vector 170 Occ=0.000000D+00 E= 1.207900D+00
MO Center= 9.0D-01, 6.2D-01, -1.5D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.035445 3 C s 221 -16.366994 8 C s
10 13.864559 1 C s 222 10.053447 8 C px
155 -9.812298 6 C s 225 -8.951171 8 C s
69 8.754780 3 C px 159 8.635335 6 C s
43 -6.534871 2 C s 72 6.530528 3 C s
Vector 171 Occ=0.000000D+00 E= 1.229322D+00
MO Center= 8.2D-01, 4.2D-01, -7.3D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 14.808469 6 C s 72 10.559838 3 C s
10 -10.012682 1 C s 225 -7.058066 8 C s
126 -6.901318 5 C s 68 -6.694110 3 C s
156 6.615957 6 C px 69 5.808044 3 C px
221 -5.520922 8 C s 130 -5.358906 5 C s
Vector 172 Occ=0.000000D+00 E= 1.238799D+00
MO Center= 7.7D-01, 9.9D-01, -5.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 24.186967 3 C s 14 -12.830322 1 C s
10 8.615152 1 C s 225 -7.432337 8 C s
130 -6.543822 5 C s 131 -6.296424 5 C px
68 -4.935858 3 C s 40 4.618333 2 C px
39 -4.290321 2 C s 250 -3.795625 9 O s
Vector 173 Occ=0.000000D+00 E= 1.256193D+00
MO Center= 3.8D-01, 4.2D-01, -1.7D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.530558 3 C s 126 12.231635 5 C s
130 -10.361644 5 C s 221 -9.075355 8 C s
98 5.988837 4 C px 155 -4.428689 6 C s
11 4.156630 1 C px 44 -4.054722 2 C px
102 -3.822823 4 C px 156 -3.613714 6 C px
Vector 174 Occ=0.000000D+00 E= 1.287326D+00
MO Center= -4.8D-01, 9.0D-01, 1.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.448068 3 C s 72 -10.000530 3 C s
11 -9.908413 1 C px 130 9.450569 5 C s
40 -8.993518 2 C px 159 8.513549 6 C s
39 7.327854 2 C s 43 -7.173818 2 C s
15 7.124479 1 C px 10 -6.380795 1 C s
Vector 175 Occ=0.000000D+00 E= 1.299226D+00
MO Center= -2.9D-01, 7.0D-01, 6.0D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.850639 2 C s 221 -8.767664 8 C s
10 -7.219914 1 C s 68 6.041881 3 C s
159 5.969038 6 C s 69 5.800352 3 C px
155 -5.025779 6 C s 14 4.953285 1 C s
40 -4.969805 2 C px 225 -4.752592 8 C s
Vector 176 Occ=0.000000D+00 E= 1.305974D+00
MO Center= -9.7D-01, 5.7D-01, -2.2D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.657559 3 C s 126 12.791681 5 C s
130 -11.722036 5 C s 225 -8.974258 8 C s
159 5.640015 6 C s 155 -5.000032 6 C s
10 -3.595780 1 C s 122 -3.600711 5 C s
250 -3.339811 9 O s 102 -3.320061 4 C px
Vector 177 Occ=0.000000D+00 E= 1.311366D+00
MO Center= 2.4D-01, 7.4D-01, -8.9D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.627651 3 C s 155 -9.911801 6 C s
14 -8.012046 1 C s 221 -8.047471 8 C s
159 7.704587 6 C s 225 -7.022547 8 C s
68 -6.805541 3 C s 43 -6.405918 2 C s
39 5.889916 2 C s 250 5.274378 9 O s
Vector 178 Occ=0.000000D+00 E= 1.334786D+00
MO Center= -7.7D-01, 8.8D-01, 2.7D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.314543 1 C s 14 -9.577509 1 C s
157 -7.135600 6 C py 72 7.016880 3 C s
126 -4.630191 5 C s 97 -4.548141 4 C s
12 -4.170074 1 C py 130 3.988429 5 C s
127 3.931678 5 C px 70 -3.737114 3 C py
Vector 179 Occ=0.000000D+00 E= 1.345416D+00
MO Center= -3.2D-01, 7.6D-01, 8.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.920572 3 C s 72 -10.540053 3 C s
225 6.380503 8 C s 39 -6.288132 2 C s
14 6.071887 1 C s 10 -5.767012 1 C s
159 -5.260335 6 C s 157 4.630636 6 C py
127 -4.557844 5 C px 99 -4.136945 4 C py
Vector 180 Occ=0.000000D+00 E= 1.353360D+00
MO Center= -5.8D-01, 2.0D-01, -4.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -12.844426 5 C s 97 12.450806 4 C s
225 -4.463359 8 C s 98 -4.402618 4 C px
132 -4.299024 5 C py 196 -4.257600 7 Cl s
128 -4.180785 5 C py 72 3.915601 3 C s
127 -3.924844 5 C px 39 -3.508440 2 C s
Vector 181 Occ=0.000000D+00 E= 1.361757D+00
MO Center= -7.3D-01, 3.1D-01, -2.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -7.607423 5 C py 97 7.293844 4 C s
196 -6.891208 7 Cl s 126 5.451506 5 C s
225 -5.079763 8 C s 73 4.270431 3 C px
10 -4.075808 1 C s 72 4.056075 3 C s
130 -3.726465 5 C s 39 3.674665 2 C s
Vector 182 Occ=0.000000D+00 E= 1.365688D+00
MO Center= -3.0D-01, 3.7D-01, 8.0D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 19.090691 5 C s 97 -11.289864 4 C s
225 -5.942742 8 C s 72 5.524135 3 C s
98 5.261376 4 C px 127 5.030676 5 C px
10 -4.433775 1 C s 39 4.427335 2 C s
122 -3.665779 5 C s 145 -3.287632 5 C dzz
Vector 183 Occ=0.000000D+00 E= 1.379037D+00
MO Center= -4.5D-01, 7.1D-01, 8.5D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 7.328251 8 C s 68 7.249471 3 C s
97 -6.556077 4 C s 159 -5.680821 6 C s
155 5.418424 6 C s 10 -4.298086 1 C s
43 4.045633 2 C s 73 -3.915279 3 C px
15 -3.522963 1 C px 14 -3.380593 1 C s
Vector 184 Occ=0.000000D+00 E= 1.397818D+00
MO Center= 3.0D-01, 4.2D-01, -2.1D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.170594 3 C s 97 -11.493542 4 C s
221 -8.423002 8 C s 39 -8.137524 2 C s
14 -7.887402 1 C s 69 -7.399783 3 C px
99 -5.304447 4 C py 126 4.979676 5 C s
155 -4.293562 6 C s 250 4.214839 9 O s
Vector 185 Occ=0.000000D+00 E= 1.410122D+00
MO Center= -7.6D-01, 1.0D+00, 7.6D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -14.259766 4 C s 155 14.319016 6 C s
39 13.794693 2 C s 10 -9.658165 1 C s
14 5.776389 1 C s 70 -5.027407 3 C py
15 -4.420718 1 C px 12 4.365221 1 C py
126 -4.343965 5 C s 156 4.362460 6 C px
Vector 186 Occ=0.000000D+00 E= 1.426486D+00
MO Center= 5.6D-01, 6.2D-01, 8.9D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.558512 2 C s 11 -9.441263 1 C px
40 -9.451972 2 C px 157 -8.386996 6 C py
127 8.140500 5 C px 10 -7.627407 1 C s
70 6.858640 3 C py 221 6.742415 8 C s
98 6.205304 4 C px 128 -4.812239 5 C py
Vector 187 Occ=0.000000D+00 E= 1.443246D+00
MO Center= -3.6D-01, 1.2D+00, 1.8D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 24.272101 6 C s 10 -18.661934 1 C s
126 -18.535354 5 C s 68 -15.157847 3 C s
97 13.711380 4 C s 130 11.482326 5 C s
72 -10.615576 3 C s 41 -6.900344 2 C py
12 6.382948 1 C py 225 6.127229 8 C s
Vector 188 Occ=0.000000D+00 E= 1.458657D+00
MO Center= 3.9D-01, 6.7D-01, -1.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 20.174907 2 C s 68 -12.698698 3 C s
72 11.212126 3 C s 70 -9.388209 3 C py
130 -8.586394 5 C s 221 8.194043 8 C s
10 -7.916122 1 C s 41 -5.816349 2 C py
98 -4.836291 4 C px 97 4.609627 4 C s
Vector 189 Occ=0.000000D+00 E= 1.463779D+00
MO Center= 4.0D-01, 5.1D-01, 4.3D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 19.819971 4 C s 70 15.885170 3 C py
126 -15.029784 5 C s 68 -11.055855 3 C s
99 10.212804 4 C py 10 -7.573064 1 C s
40 -7.419536 2 C px 159 7.016889 6 C s
250 -6.937090 9 O s 43 -6.876323 2 C s
Vector 190 Occ=0.000000D+00 E= 1.477803D+00
MO Center= 5.6D-01, 7.4D-01, 7.9D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.127289 2 C s 72 12.128214 3 C s
68 -11.869507 3 C s 225 -8.572843 8 C s
70 -8.024972 3 C py 130 -7.036075 5 C s
10 -6.517986 1 C s 159 5.695511 6 C s
98 -5.476581 4 C px 41 -5.400686 2 C py
Vector 191 Occ=0.000000D+00 E= 1.516150D+00
MO Center= -4.7D-02, 3.5D-01, 2.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 19.045791 4 C s 68 -16.531282 3 C s
126 -15.630630 5 C s 39 13.767231 2 C s
155 13.541377 6 C s 10 -12.037156 1 C s
14 -7.158920 1 C s 132 4.314268 5 C py
11 -3.884806 1 C px 221 3.810250 8 C s
Vector 192 Occ=0.000000D+00 E= 1.528410D+00
MO Center= -2.9D-01, 3.0D-01, -1.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 13.190332 4 C s 155 12.152323 6 C s
39 11.268177 2 C s 126 -11.323130 5 C s
68 -10.307994 3 C s 10 -9.374592 1 C s
225 4.934402 8 C s 98 -4.709879 4 C px
127 -4.578751 5 C px 221 4.204928 8 C s
Vector 193 Occ=0.000000D+00 E= 1.547341D+00
MO Center= -1.2D+00, 1.3D+00, 8.9D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.333048 1 C s 72 -12.194912 3 C s
10 -11.709933 1 C s 130 -10.129444 5 C s
97 -9.404072 4 C s 16 -9.215751 1 C py
103 7.051666 4 C py 74 -6.720071 3 C py
132 -6.301288 5 C py 131 6.077919 5 C px
Vector 194 Occ=0.000000D+00 E= 1.577089D+00
MO Center= 1.5D+00, 3.2D-01, -1.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -13.266416 3 C s 39 12.335716 2 C s
14 10.328655 1 C s 10 -9.904068 1 C s
126 -6.935117 5 C s 130 -6.063747 5 C s
221 5.483666 8 C s 97 5.403444 4 C s
155 5.265695 6 C s 99 4.846846 4 C py
Vector 195 Occ=0.000000D+00 E= 1.601976D+00
MO Center= 1.2D+00, 1.1D+00, 1.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 7.517380 8 C s 68 -5.946211 3 C s
72 -4.761421 3 C s 283 -4.724635 10 O s
130 4.079394 5 C s 39 3.708503 2 C s
69 3.579416 3 C px 235 -3.326692 8 C dxx
225 3.305665 8 C s 217 -3.244782 8 C s
Vector 196 Occ=0.000000D+00 E= 1.655616D+00
MO Center= 8.9D-01, 6.4D-01, -2.7D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.260332 3 C s 70 7.015615 3 C py
130 -6.934458 5 C s 225 -4.798907 8 C s
97 4.015627 4 C s 99 3.948981 4 C py
160 3.500613 6 C px 98 3.385795 4 C px
159 3.217169 6 C s 45 3.078391 2 C py
Vector 197 Occ=0.000000D+00 E= 1.669601D+00
MO Center= 5.8D-01, 9.8D-01, -1.9D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.312768 2 C s 10 -6.165945 1 C s
72 -6.004263 3 C s 68 -5.444761 3 C s
130 3.525605 5 C s 41 -3.311468 2 C py
69 3.260236 3 C px 155 3.083531 6 C s
126 -2.638988 5 C s 86 2.448365 3 C dyz
Vector 198 Occ=0.000000D+00 E= 1.681098D+00
MO Center= -2.4D-01, 5.8D-01, -3.3D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.959508 3 C s 130 -13.422053 5 C s
45 5.433272 2 C py 160 4.962840 6 C px
221 -4.382812 8 C s 225 -4.154391 8 C s
180 3.828719 7 Cl s 39 3.613998 2 C s
102 -3.620447 4 C px 40 3.582560 2 C px
Vector 199 Occ=0.000000D+00 E= 1.708211D+00
MO Center= -5.2D-01, 1.9D-01, 1.5D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.193173 3 C s 14 -8.855493 1 C s
155 -7.425203 6 C s 68 6.461529 3 C s
225 -5.100076 8 C s 103 -4.824424 4 C py
126 4.745372 5 C s 161 4.215813 6 C py
39 -4.154432 2 C s 99 -4.138573 4 C py
Vector 200 Occ=0.000000D+00 E= 1.759608D+00
MO Center= 1.4D+00, 1.0D+00, 1.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.833657 2 C s 68 -6.530254 3 C s
10 -4.125581 1 C s 72 4.007734 3 C s
155 3.906702 6 C s 97 3.136992 4 C s
196 -3.119327 7 Cl s 41 -3.060833 2 C py
83 2.746209 3 C dxy 43 2.709123 2 C s
Vector 201 Occ=0.000000D+00 E= 1.795833D+00
MO Center= -1.5D+00, -1.7D+00, 2.8D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -14.938462 7 Cl s 180 14.549005 7 Cl s
97 8.846929 4 C s 155 7.538729 6 C s
132 -7.464928 5 C py 126 -6.991242 5 C s
43 6.001586 2 C s 209 -4.939582 7 Cl dyy
206 -4.601183 7 Cl dxx 211 -4.547032 7 Cl dzz
Vector 202 Occ=0.000000D+00 E= 1.836453D+00
MO Center= -5.5D-01, -1.7D-01, -6.2D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.868397 3 C s 14 -3.835763 1 C s
170 -3.426391 6 C dxy 68 -3.059750 3 C s
112 2.690696 4 C dxy 141 2.699699 5 C dxy
97 2.604027 4 C s 127 -2.517666 5 C px
40 2.140358 2 C px 11 2.015443 1 C px
Vector 203 Occ=0.000000D+00 E= 1.853947D+00
MO Center= 2.2D+00, 1.5D-01, -1.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 3.139677 7 Cl s 235 3.022417 8 C dxx
250 -2.596473 9 O s 217 2.240374 8 C s
14 2.160865 1 C s 238 2.156744 8 C dyy
82 -2.139147 3 C dxx 155 2.143133 6 C s
127 1.927034 5 C px 196 -1.842116 7 Cl s
Vector 204 Occ=0.000000D+00 E= 1.919820D+00
MO Center= 3.7D-01, 4.8D-01, 5.3D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.429256 3 C py 10 4.787974 1 C s
155 -4.119846 6 C s 97 4.039597 4 C s
39 -3.913861 2 C s 83 3.747033 3 C dxy
12 -3.213647 1 C py 157 -3.179027 6 C py
99 2.626277 4 C py 111 2.338715 4 C dxx
Vector 205 Occ=0.000000D+00 E= 1.972948D+00
MO Center= -7.3D-01, 4.8D-01, 3.9D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 4.383388 13 H s 39 -4.232225 2 C s
169 -4.138964 6 C dxx 27 4.073321 1 C dyy
114 -3.949621 4 C dyy 330 3.949968 14 H s
112 3.337956 4 C dxy 151 -3.299340 6 C s
143 3.102710 5 C dyy 300 -2.957014 11 H s
Vector 206 Occ=0.000000D+00 E= 1.983896D+00
MO Center= 5.6D-02, 4.7D-01, -2.8D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 5.797059 7 Cl s 72 -5.207350 3 C s
180 -4.855193 7 Cl s 25 4.478187 1 C dxy
54 4.418155 2 C dxy 14 4.265500 1 C s
39 -3.435605 2 C s 10 2.922622 1 C s
131 2.644816 5 C px 43 -2.396864 2 C s
Vector 207 Occ=0.000000D+00 E= 2.000265D+00
MO Center= -8.2D-01, 5.1D-01, -2.1D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.404249 1 C s 155 -5.878104 6 C s
97 -5.013420 4 C s 320 4.618584 13 H s
126 4.412187 5 C s 112 4.147600 4 C dxy
169 -3.975534 6 C dxx 196 -3.950426 7 Cl s
39 -3.840507 2 C s 68 3.699663 3 C s
Vector 208 Occ=0.000000D+00 E= 2.026743D+00
MO Center= 5.0D-01, -8.0D-02, -4.4D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 3.924266 5 C dxy 180 -3.813951 7 Cl s
112 3.675043 4 C dxy 225 -3.411967 8 C s
159 3.299611 6 C s 126 -3.246715 5 C s
72 2.916239 3 C s 43 -2.861877 2 C s
196 2.688558 7 Cl s 140 -2.487752 5 C dxx
Vector 209 Occ=0.000000D+00 E= 2.032763D+00
MO Center= 1.1D+00, 8.4D-01, 8.0D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.669102 3 C s 196 -3.642147 7 Cl s
97 -3.531695 4 C s 111 -3.066250 4 C dxx
93 -2.836926 4 C s 169 -2.663483 6 C dxx
320 2.617430 13 H s 85 2.570876 3 C dyy
180 2.471840 7 Cl s 330 2.447443 14 H s
Vector 210 Occ=0.000000D+00 E= 2.112181D+00
MO Center= -2.6D-01, 2.9D-01, 1.2D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.334302 5 C s 10 7.602668 1 C s
155 -7.605422 6 C s 97 -6.149851 4 C s
39 -5.974471 2 C s 141 -5.755624 5 C dxy
72 5.490393 3 C s 156 -5.108755 6 C px
330 -4.904651 14 H s 35 -4.863480 2 C s
Vector 211 Occ=0.000000D+00 E= 2.146917D+00
MO Center= 1.5D+00, 6.5D-01, 5.4D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.536281 3 C s 54 4.549897 2 C dxy
310 -4.231290 12 H s 82 -4.191296 3 C dxx
221 -4.147136 8 C s 56 3.161128 2 C dyy
39 -2.934110 2 C s 25 2.799588 1 C dxy
112 -2.755373 4 C dxy 320 -2.631031 13 H s
Vector 212 Occ=0.000000D+00 E= 2.210216D+00
MO Center= 4.2D-01, 5.1D-01, -3.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.937269 3 C s 112 6.944108 4 C dxy
85 -6.234842 3 C dyy 39 5.164750 2 C s
6 -4.825205 1 C s 53 4.659763 2 C dxx
172 4.458449 6 C dyy 68 -4.422456 3 C s
151 4.443289 6 C s 225 -4.420875 8 C s
Vector 213 Occ=0.000000D+00 E= 2.261234D+00
MO Center= -2.0D+00, -2.3D+00, 1.9D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -2.119082 7 Cl pz 189 1.933973 7 Cl pz
195 1.243776 7 Cl pz 72 0.931357 3 C s
183 -0.754546 7 Cl pz 279 -0.730186 10 O s
130 -0.667270 5 C s 225 -0.601976 8 C s
199 -0.551044 7 Cl pz 25 -0.496418 1 C dxy
Vector 214 Occ=0.000000D+00 E= 2.266246D+00
MO Center= -9.9D-02, 7.3D-01, 4.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 10.831293 1 C dxy 300 10.616301 11 H s
10 8.831827 1 C s 54 7.865357 2 C dxy
310 -7.494460 12 H s 27 -7.412704 1 C dyy
169 7.214864 6 C dxx 330 -7.051450 14 H s
39 -6.336006 2 C s 6 -6.251659 1 C s
Vector 215 Occ=0.000000D+00 E= 2.289875D+00
MO Center= 2.3D+00, 1.6D+00, 3.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 7.249898 15 H s 279 -4.771557 10 O s
68 -4.240782 3 C s 69 -3.919145 3 C px
222 -3.782110 8 C px 281 -3.589575 10 O py
280 3.317118 10 O px 14 -2.936097 1 C s
73 -2.347251 3 C px 64 2.259683 3 C s
Vector 216 Occ=0.000000D+00 E= 2.347105D+00
MO Center= -1.5D+00, -1.9D+00, 7.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 3.819753 10 O s 25 -1.790461 1 C dxy
310 1.719016 12 H s 72 1.617700 3 C s
300 -1.613965 11 H s 202 1.583241 7 Cl dxz
54 -1.570187 2 C dxy 280 -1.466559 10 O px
82 1.393209 3 C dxx 56 -1.355776 2 C dyy
Vector 217 Occ=0.000000D+00 E= 2.360367D+00
MO Center= 8.4D-01, 2.0D-01, 5.6D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 9.878894 10 O s 25 -4.679471 1 C dxy
300 -4.383241 11 H s 310 4.332585 12 H s
54 -3.954371 2 C dxy 280 -3.677966 10 O px
56 -3.486488 2 C dyy 217 -3.483473 8 C s
82 3.299914 3 C dxx 223 -3.192845 8 C py
Vector 218 Occ=0.000000D+00 E= 2.392986D+00
MO Center= -3.6D-01, -1.0D+00, 3.5D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 6.297549 10 O s 39 4.230052 2 C s
310 4.017995 12 H s 10 -3.969607 1 C s
56 -3.952486 2 C dyy 236 -3.301746 8 C dxy
14 3.056507 1 C s 35 -2.859952 2 C s
54 -2.696008 2 C dxy 25 -2.630301 1 C dxy
Vector 219 Occ=0.000000D+00 E= 2.414714D+00
MO Center= -1.6D+00, -2.0D+00, 3.8D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -5.373296 5 C s 72 5.048190 3 C s
126 -4.512769 5 C s 39 2.877280 2 C s
98 -2.421656 4 C px 236 -1.995082 8 C dxy
169 -1.907856 6 C dxx 70 -1.866686 3 C py
102 -1.864830 4 C px 330 1.824364 14 H s
Vector 220 Occ=0.000000D+00 E= 2.456030D+00
MO Center= 2.3D-01, -1.5D-01, -4.2D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
236 5.820250 8 C dxy 10 5.616037 1 C s
83 5.622793 3 C dxy 300 5.526009 11 H s
25 5.427943 1 C dxy 310 -5.023550 12 H s
56 4.942801 2 C dyy 39 -4.775402 2 C s
27 -3.989580 1 C dyy 35 3.967736 2 C s
Vector 221 Occ=0.000000D+00 E= 2.481573D+00
MO Center= -2.0D+00, -2.3D+00, 1.2D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 1.719399 7 Cl dyz 210 -1.516426 7 Cl dyz
202 0.831087 7 Cl dxz 208 -0.733431 7 Cl dxz
144 -0.614992 5 C dyz 225 0.588110 8 C s
72 -0.496930 3 C s 159 -0.488379 6 C s
129 0.477395 5 C pz 25 0.439800 1 C dxy
Vector 222 Occ=0.000000D+00 E= 2.546565D+00
MO Center= 2.7D+00, -1.5D-01, -3.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 11.821463 9 O s 217 -4.917102 8 C s
39 4.449789 2 C s 223 4.326270 8 C py
252 4.270229 9 O py 225 3.938594 8 C s
251 -3.356471 9 O px 283 -3.122736 10 O s
238 -2.967817 8 C dyy 222 -2.720715 8 C px
Vector 223 Occ=0.000000D+00 E= 2.571453D+00
MO Center= 2.4D+00, 9.1D-01, 9.2D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.324930 3 C s 14 -4.458615 1 C s
130 -4.224560 5 C s 44 -3.168909 2 C px
221 -2.986931 8 C s 340 -2.619670 15 H s
238 2.385752 8 C dyy 102 -2.288373 4 C px
196 -1.967174 7 Cl s 235 -1.964771 8 C dxx
Vector 224 Occ=0.000000D+00 E= 2.619814D+00
MO Center= -1.2D+00, -5.4D-01, -1.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.407402 5 C s 97 -4.758736 4 C s
68 3.232235 3 C s 10 3.174177 1 C s
155 -3.119496 6 C s 180 -2.798619 7 Cl s
39 -2.461454 2 C s 169 2.238274 6 C dxx
330 -2.131428 14 H s 72 2.098193 3 C s
Vector 225 Occ=0.000000D+00 E= 2.626554D+00
MO Center= -1.4D+00, -1.2D+00, 1.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -6.464710 6 C s 126 5.880524 5 C s
10 4.813909 1 C s 180 -3.503037 7 Cl s
39 -3.383961 2 C s 169 3.183597 6 C dxx
68 2.914655 3 C s 330 -2.921457 14 H s
97 -2.614264 4 C s 320 -2.357494 13 H s
Vector 226 Occ=0.000000D+00 E= 2.643869D+00
MO Center= -1.6D+00, -1.7D+00, 1.2D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.489723 4 C s 155 -6.272771 6 C s
127 -5.537881 5 C px 39 -3.546156 2 C s
10 3.464967 1 C s 70 3.135164 3 C py
98 -2.502824 4 C px 112 2.179813 4 C dxy
126 -2.070285 5 C s 128 2.006295 5 C py
Vector 227 Occ=0.000000D+00 E= 2.720772D+00
MO Center= 2.0D+00, 1.4D+00, 2.9D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.982423 4 C s 14 -2.589626 1 C s
279 -2.408200 10 O s 44 -2.233198 2 C px
225 2.054988 8 C s 159 -2.015264 6 C s
68 -1.892213 3 C s 126 -1.872340 5 C s
283 1.699812 10 O s 235 1.613132 8 C dxx
Vector 228 Occ=0.000000D+00 E= 2.784162D+00
MO Center= -1.3D+00, 5.0D-01, 1.4D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.221766 1 C pz 125 -1.194227 5 C pz
5 -0.907674 1 C pz 121 0.863776 5 C pz
221 0.757330 8 C s 173 -0.744334 6 C dyz
72 -0.735113 3 C s 133 -0.600516 5 C pz
129 0.507252 5 C pz 39 -0.503982 2 C s
Vector 229 Occ=0.000000D+00 E= 2.800950D+00
MO Center= -1.0D+00, 4.2D-01, 8.5D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.463835 1 C s 154 -1.297577 6 C pz
72 -1.278240 3 C s 300 1.150728 11 H s
150 0.944311 6 C pz 69 0.938822 3 C px
40 -0.899565 2 C px 44 0.870910 2 C px
73 0.812100 3 C px 39 0.787655 2 C s
Vector 230 Occ=0.000000D+00 E= 2.818527D+00
MO Center= -2.3D-01, 4.7D-01, 7.1D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 3.818127 11 H s 14 3.063683 1 C s
130 -2.344485 5 C s 69 2.258253 3 C px
25 2.241623 1 C dxy 27 -2.152768 1 C dyy
169 1.752362 6 C dxx 6 -1.732523 1 C s
143 -1.670967 5 C dyy 141 -1.637422 5 C dxy
Vector 231 Occ=0.000000D+00 E= 2.851768D+00
MO Center= -5.2D-01, 6.6D-01, 1.9D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 3.207853 11 H s 69 2.553746 3 C px
159 2.548319 6 C s 112 -2.450622 4 C dxy
320 -2.367871 13 H s 141 -2.231076 5 C dxy
221 -2.180015 8 C s 97 2.068843 4 C s
114 1.862006 4 C dyy 16 1.841707 1 C py
Vector 232 Occ=0.000000D+00 E= 2.873148D+00
MO Center= 2.7D-01, 5.5D-01, -1.3D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.256936 3 C s 14 -2.907557 1 C s
97 1.387063 4 C s 221 -1.355354 8 C s
283 1.211130 10 O s 300 1.076142 11 H s
127 -1.027461 5 C px 68 -1.013747 3 C s
96 1.010599 4 C pz 103 -1.003225 4 C py
Vector 233 Occ=0.000000D+00 E= 2.896288D+00
MO Center= 3.5D-01, 3.8D-01, -2.9D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 1.420861 12 H s 141 1.400711 5 C dxy
180 -1.316207 7 Cl s 191 -1.166514 7 Cl py
143 1.158947 5 C dyy 41 -1.153008 2 C py
14 -1.130568 1 C s 169 -1.097077 6 C dxx
67 1.070702 3 C pz 130 1.029263 5 C s
Vector 234 Occ=0.000000D+00 E= 2.910157D+00
MO Center= -5.6D-01, 5.6D-02, -1.8D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.673145 5 C s 141 -2.813594 5 C dxy
14 -2.542602 1 C s 180 2.553162 7 Cl s
330 -2.410939 14 H s 310 -2.324084 12 H s
169 2.253008 6 C dxx 191 2.173924 7 Cl py
132 1.935680 5 C py 143 -1.881709 5 C dyy
Vector 235 Occ=0.000000D+00 E= 3.007327D+00
MO Center= -7.2D-01, 1.5D-01, -1.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.252664 4 C s 330 -4.684556 14 H s
155 -4.184914 6 C s 156 -4.122181 6 C px
68 -3.914978 3 C s 69 3.621898 3 C px
99 3.191294 4 C py 10 2.627988 1 C s
169 2.375538 6 C dxx 41 -2.321110 2 C py
Vector 236 Occ=0.000000D+00 E= 3.017742D+00
MO Center= -4.4D-01, 4.0D-01, -9.2D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.251744 4 C s 39 -4.742830 2 C s
126 -4.013313 5 C s 310 -4.010191 12 H s
320 3.772468 13 H s 41 3.731294 2 C py
99 3.282090 4 C py 128 -3.183325 5 C py
180 -2.984004 7 Cl s 10 2.820173 1 C s
Vector 237 Occ=0.000000D+00 E= 3.040297D+00
MO Center= -4.4D-01, 5.0D-01, 3.8D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 3.917238 8 C s 130 3.562122 5 C s
72 -3.439150 3 C s 159 -3.449299 6 C s
10 -3.173049 1 C s 73 -2.806730 3 C px
97 -2.593070 4 C s 102 2.423938 4 C px
155 2.340478 6 C s 14 -2.259044 1 C s
Vector 238 Occ=0.000000D+00 E= 3.059062D+00
MO Center= -3.9D-01, 4.9D-01, 1.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -1.708348 10 O s 10 1.623050 1 C s
225 1.580026 8 C s 130 1.539481 5 C s
72 -1.419746 3 C s 155 -1.218599 6 C s
221 1.206888 8 C s 320 1.204740 13 H s
97 1.156578 4 C s 68 -1.080413 3 C s
Vector 239 Occ=0.000000D+00 E= 3.099067D+00
MO Center= -3.2D-01, 6.1D-01, 5.4D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.859805 6 C s 126 -1.401280 5 C s
10 -1.204751 1 C s 156 1.200081 6 C px
68 1.187781 3 C s 330 1.186857 14 H s
128 -0.979879 5 C py 320 0.951027 13 H s
11 -0.878860 1 C px 14 -0.847940 1 C s
Vector 240 Occ=0.000000D+00 E= 3.135464D+00
MO Center= -2.8D-01, 5.1D-01, -2.1D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 2.362200 9 O s 279 -1.795913 10 O s
254 -1.285064 9 O s 283 1.250287 10 O s
67 -0.898842 3 C pz 125 -0.868196 5 C pz
97 -0.863739 4 C s 38 0.827685 2 C pz
267 -0.794290 9 O dyy 154 0.784015 6 C pz
Vector 241 Occ=0.000000D+00 E= 3.143704D+00
MO Center= 1.7D+00, 4.3D-01, -1.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 6.112459 9 O s 279 -6.106612 10 O s
39 3.440277 2 C s 283 2.971363 10 O s
126 -2.168320 5 C s 254 -2.043494 9 O s
10 -1.949547 1 C s 227 -1.879012 8 C py
155 1.828260 6 C s 223 1.824849 8 C py
Vector 242 Occ=0.000000D+00 E= 3.159835D+00
MO Center= 1.0D+00, 1.7D-01, -1.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.265878 4 C s 250 -6.266718 9 O s
225 -5.076329 8 C s 126 -4.258108 5 C s
68 -4.001621 3 C s 159 3.788783 6 C s
69 3.223734 3 C px 99 2.868510 4 C py
39 2.744989 2 C s 320 2.752601 13 H s
Vector 243 Occ=0.000000D+00 E= 3.205323D+00
MO Center= 1.7D-01, 2.2D-01, 5.1D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.320186 5 C s 221 3.099317 8 C s
99 -2.836431 4 C py 69 -2.710481 3 C px
300 -2.697373 11 H s 130 2.616528 5 C s
97 -2.312973 4 C s 56 -2.160552 2 C dyy
68 2.090593 3 C s 250 -1.917440 9 O s
Vector 244 Occ=0.000000D+00 E= 3.214876D+00
MO Center= 6.0D-01, 8.1D-01, 6.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -4.807371 4 C s 72 4.730010 3 C s
126 4.134872 5 C s 279 -3.760985 10 O s
225 -3.215918 8 C s 127 2.914999 5 C px
10 2.759881 1 C s 130 -2.670983 5 C s
283 2.566443 10 O s 98 2.068855 4 C px
Vector 245 Occ=0.000000D+00 E= 3.231264D+00
MO Center= -7.8D-01, 2.3D-01, -6.3D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.696189 6 C s 10 -4.959540 1 C s
39 4.904030 2 C s 97 4.729292 4 C s
130 -3.698058 5 C s 68 -3.416194 3 C s
12 2.626224 1 C py 41 -2.439086 2 C py
69 2.276535 3 C px 151 -2.193966 6 C s
Vector 246 Occ=0.000000D+00 E= 3.266214D+00
MO Center= 2.3D-01, 5.9D-01, -1.5D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -2.830464 5 C s 72 2.729139 3 C s
225 -2.400385 8 C s 97 2.119977 4 C s
159 1.697798 6 C s 10 -1.578924 1 C s
126 1.395894 5 C s 14 1.378431 1 C s
279 -1.277673 10 O s 155 -1.255463 6 C s
Vector 247 Occ=0.000000D+00 E= 3.296419D+00
MO Center= 1.0D-01, 7.6D-01, -1.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.849826 3 C s 10 2.513353 1 C s
97 -2.258828 4 C s 279 1.885700 10 O s
126 -1.802362 5 C s 155 -1.776429 6 C s
130 1.353914 5 C s 41 1.296543 2 C py
99 -1.221345 4 C py 310 -1.190561 12 H s
Vector 248 Occ=0.000000D+00 E= 3.307156D+00
MO Center= -2.1D-01, 2.2D-01, -2.3D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.538348 1 C s 126 -1.941918 5 C s
279 1.679376 10 O s 72 -1.478560 3 C s
130 1.431686 5 C s 157 -1.189183 6 C py
39 1.066176 2 C s 250 -1.044128 9 O s
97 -1.032950 4 C s 310 -0.937685 12 H s
Vector 249 Occ=0.000000D+00 E= 3.325402D+00
MO Center= -2.6D-01, 5.2D-01, -2.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.960351 3 C s 10 2.789000 1 C s
97 -2.128698 4 C s 72 1.752780 3 C s
221 -1.691039 8 C s 250 -1.690420 9 O s
126 -1.590750 5 C s 155 -1.416244 6 C s
43 -1.371284 2 C s 16 1.306499 1 C py
Vector 250 Occ=0.000000D+00 E= 3.347608D+00
MO Center= -7.3D-01, 6.5D-01, 1.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -4.281826 4 C s 10 4.219282 1 C s
39 3.109673 2 C s 70 -2.745259 3 C py
14 -2.345663 1 C s 16 1.997577 1 C py
40 1.725534 2 C px 130 1.600513 5 C s
127 1.590197 5 C px 170 1.586643 6 C dxy
Vector 251 Occ=0.000000D+00 E= 3.355567D+00
MO Center= -5.4D-01, 7.2D-01, -4.2D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.886096 3 C s 130 -5.795291 5 C s
97 4.543831 4 C s 10 -4.031833 1 C s
155 3.443557 6 C s 68 -2.890344 3 C s
39 -2.453896 2 C s 15 -2.440771 1 C px
279 -2.239112 10 O s 156 2.189391 6 C px
Vector 252 Occ=0.000000D+00 E= 3.362492D+00
MO Center= -4.5D-01, 4.9D-01, -4.5D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.143669 1 C s 68 -4.990906 3 C s
39 -4.701792 2 C s 97 -4.033751 4 C s
126 3.988311 5 C s 72 3.687887 3 C s
330 -3.164379 14 H s 11 2.612625 1 C px
40 2.457148 2 C px 156 -2.210793 6 C px
Vector 253 Occ=0.000000D+00 E= 3.375024D+00
MO Center= -6.3D-04, 6.5D-01, -1.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.330961 2 C s 10 -6.827062 1 C s
155 6.538807 6 C s 68 -6.488655 3 C s
126 -5.019582 5 C s 72 -4.469698 3 C s
97 3.946206 4 C s 12 2.994749 1 C py
41 -2.732619 2 C py 99 2.512265 4 C py
Vector 254 Occ=0.000000D+00 E= 3.408090D+00
MO Center= -2.0D-01, 5.9D-01, -1.8D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.613719 2 C s 68 -5.806411 3 C s
72 -4.847837 3 C s 10 -4.415947 1 C s
41 -3.480352 2 C py 155 3.166744 6 C s
70 -3.117381 3 C py 130 2.892111 5 C s
12 2.366494 1 C py 221 2.337080 8 C s
Vector 255 Occ=0.000000D+00 E= 3.417047D+00
MO Center= -5.6D-01, 2.8D-01, 3.6D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -7.794358 6 C s 10 7.143662 1 C s
39 -6.069374 2 C s 156 -4.764971 6 C px
68 4.701945 3 C s 72 -4.337310 3 C s
12 -3.777254 1 C py 221 -3.664957 8 C s
126 3.363623 5 C s 14 3.327689 1 C s
Vector 256 Occ=0.000000D+00 E= 3.436266D+00
MO Center= 4.5D-01, 4.8D-01, 2.5D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 6.589623 10 O s 97 6.410133 4 C s
126 -6.157549 5 C s 155 4.946126 6 C s
99 3.815722 4 C py 250 -3.792968 9 O s
128 -3.597913 5 C py 223 -3.526407 8 C py
70 3.418250 3 C py 68 -2.863985 3 C s
Vector 257 Occ=0.000000D+00 E= 3.444193D+00
MO Center= 2.8D-01, 5.8D-01, -2.4D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.887381 2 C s 97 -1.820771 4 C s
10 -1.779428 1 C s 70 -1.503142 3 C py
250 -1.404162 9 O s 71 1.306443 3 C pz
68 -1.217149 3 C s 130 -1.056995 5 C s
237 1.053218 8 C dxz 126 0.990830 5 C s
Vector 258 Occ=0.000000D+00 E= 3.462747D+00
MO Center= -4.4D-02, 7.3D-01, -9.5D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.696673 5 C s 14 2.611890 1 C s
221 -2.516929 8 C s 69 2.249559 3 C px
25 -1.928629 1 C dxy 130 -1.790522 5 C s
54 -1.674808 2 C dxy 39 1.649199 2 C s
279 1.455911 10 O s 73 1.418079 3 C px
Vector 259 Occ=0.000000D+00 E= 3.489048D+00
MO Center= -2.5D-01, 1.0D+00, 1.2D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.866565 3 C s 126 4.427782 5 C s
14 4.404294 1 C s 97 -4.322127 4 C s
155 -4.284645 6 C s 12 -3.592191 1 C py
10 3.436891 1 C s 72 -3.393480 3 C s
156 -3.180618 6 C px 221 -3.026658 8 C s
Vector 260 Occ=0.000000D+00 E= 3.513096D+00
MO Center= -3.9D-01, 4.4D-01, 5.6D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.490822 3 C s 155 -6.745246 6 C s
10 6.048838 1 C s 130 -5.886057 5 C s
68 4.809692 3 C s 126 4.680752 5 C s
225 -3.553563 8 C s 41 3.425421 2 C py
97 -2.995587 4 C s 12 -2.975664 1 C py
Vector 261 Occ=0.000000D+00 E= 3.538816D+00
MO Center= 2.0D-01, 3.7D-01, -3.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 -6.598117 8 C s 126 6.171896 5 C s
155 -4.451906 6 C s 128 3.190608 5 C py
68 3.114944 3 C s 69 2.870915 3 C px
98 2.288785 4 C px 279 2.153258 10 O s
132 2.039137 5 C py 130 1.962081 5 C s
Vector 262 Occ=0.000000D+00 E= 3.558504D+00
MO Center= -9.1D-01, 8.3D-01, 2.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.073586 1 C s 72 1.736057 3 C s
39 -1.723998 2 C s 225 -1.382979 8 C s
155 -1.259365 6 C s 279 -1.246193 10 O s
97 -1.182803 4 C s 69 -1.069740 3 C px
221 1.073072 8 C s 130 -1.064692 5 C s
Vector 263 Occ=0.000000D+00 E= 3.568334D+00
MO Center= -6.3D-01, 3.5D-01, 9.4D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.299761 2 C s 97 3.137192 4 C s
69 2.891892 3 C px 10 -2.815795 1 C s
68 -2.242103 3 C s 250 -1.884128 9 O s
126 -1.717910 5 C s 99 1.581747 4 C py
155 1.396129 6 C s 279 1.396823 10 O s
Vector 264 Occ=0.000000D+00 E= 3.578200D+00
MO Center= -7.2D-02, 7.2D-01, 1.9D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.795345 3 C s 97 -2.731517 4 C s
130 -2.632067 5 C s 10 2.365947 1 C s
68 2.268200 3 C s 69 -1.902686 3 C px
279 -1.858212 10 O s 45 1.844939 2 C py
70 -1.725964 3 C py 40 1.680345 2 C px
Vector 265 Occ=0.000000D+00 E= 3.591065D+00
MO Center= -4.2D-01, 3.9D-01, 1.0D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.953279 4 C s 68 -3.999834 3 C s
39 2.430897 2 C s 99 2.442628 4 C py
69 2.397876 3 C px 330 2.287184 14 H s
320 1.833741 13 H s 159 1.765649 6 C s
126 -1.742336 5 C s 250 -1.689614 9 O s
Vector 266 Occ=0.000000D+00 E= 3.615377D+00
MO Center= -3.1D-01, 1.9D-01, 9.0D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.616057 2 C s 68 -4.080812 3 C s
69 3.827476 3 C px 10 -3.663563 1 C s
97 3.399577 4 C s 126 -3.125725 5 C s
221 -2.265247 8 C s 41 -2.113686 2 C py
99 1.999426 4 C py 155 2.003127 6 C s
Vector 267 Occ=0.000000D+00 E= 3.618358D+00
MO Center= 1.7D-01, 8.3D-01, -1.7D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.883009 2 C s 126 -9.255804 5 C s
10 -8.739874 1 C s 68 -8.653525 3 C s
155 7.666751 6 C s 97 7.376935 4 C s
69 7.074014 3 C px 41 -4.719122 2 C py
300 -4.564269 11 H s 221 -4.077573 8 C s
Vector 268 Occ=0.000000D+00 E= 3.654008D+00
MO Center= 1.0D+00, 6.5D-01, -2.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.434566 3 C s 10 -4.429648 1 C s
155 4.326737 6 C s 225 -4.289405 8 C s
69 4.051917 3 C px 39 3.641049 2 C s
159 3.515324 6 C s 222 3.134043 8 C px
130 -3.112779 5 C s 126 -2.903986 5 C s
Vector 269 Occ=0.000000D+00 E= 3.695762D+00
MO Center= -4.7D-01, 5.3D-01, 4.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.328447 6 C s 126 -3.300926 5 C s
221 -3.024977 8 C s 10 -2.302586 1 C s
225 2.269449 8 C s 53 -2.070215 2 C dxx
14 -2.020982 1 C s 69 2.025880 3 C px
127 1.918416 5 C px 128 -1.927032 5 C py
Vector 270 Occ=0.000000D+00 E= 3.707182D+00
MO Center= -2.3D-01, 4.4D-01, -2.3D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.722014 6 C s 10 -3.372110 1 C s
39 3.211061 2 C s 69 2.513208 3 C px
126 -2.511063 5 C s 84 -2.040510 3 C dxz
320 1.897893 13 H s 93 -1.886970 4 C s
111 -1.688137 4 C dxx 98 -1.449916 4 C px
Vector 271 Occ=0.000000D+00 E= 3.741596D+00
MO Center= -1.7D-01, 7.5D-01, 3.3D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 3.331793 8 C s 159 -2.575955 6 C s
69 2.528624 3 C px 43 1.876996 2 C s
15 -1.860897 1 C px 130 -1.814749 5 C s
99 1.598199 4 C py 68 -1.510771 3 C s
44 -1.449680 2 C px 11 1.389084 1 C px
Vector 272 Occ=0.000000D+00 E= 3.749377D+00
MO Center= -7.3D-01, 7.5D-01, 2.1D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.844771 3 C s 155 -7.359881 6 C s
97 -7.298700 4 C s 39 -7.105428 2 C s
126 6.727966 5 C s 10 5.615740 1 C s
41 4.607771 2 C py 14 4.579083 1 C s
69 -3.882485 3 C px 310 -3.552982 12 H s
Vector 273 Occ=0.000000D+00 E= 3.768688D+00
MO Center= 2.0D-01, 5.9D-01, -8.6D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 4.270187 3 C py 279 3.472848 10 O s
250 -3.346459 9 O s 39 -3.251611 2 C s
97 3.188938 4 C s 310 2.639682 12 H s
300 -2.571208 11 H s 14 2.478717 1 C s
56 -2.271109 2 C dyy 35 -2.207857 2 C s
Vector 274 Occ=0.000000D+00 E= 3.788951D+00
MO Center= 5.2D-01, 4.8D-01, -2.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.882196 1 C s 72 -3.517772 3 C s
68 3.074563 3 C s 44 2.913358 2 C px
225 -2.575005 8 C s 56 -2.377299 2 C dyy
221 -2.268481 8 C s 159 2.120126 6 C s
127 -1.859659 5 C px 83 -1.844850 3 C dxy
Vector 275 Occ=0.000000D+00 E= 3.833013D+00
MO Center= 1.8D+00, 2.0D+00, 5.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.645914 6 C s 69 3.497122 3 C px
39 3.333489 2 C s 97 3.302956 4 C s
126 -3.266391 5 C s 10 -2.969949 1 C s
41 -2.640533 2 C py 68 -2.585592 3 C s
221 -1.674357 8 C s 99 1.605961 4 C py
Vector 276 Occ=0.000000D+00 E= 3.888108D+00
MO Center= 7.0D-01, 6.5D-01, -5.9D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.672354 4 C s 126 -11.773632 5 C s
155 9.369006 6 C s 68 -8.511449 3 C s
10 -8.217226 1 C s 25 6.734124 1 C dxy
39 5.891251 2 C s 54 5.060007 2 C dxy
156 4.562799 6 C px 300 4.321493 11 H s
Vector 277 Occ=0.000000D+00 E= 3.944690D+00
MO Center= 1.4D-01, 6.4D-01, -2.9D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -12.858160 3 C s 126 -11.959240 5 C s
39 11.767768 2 C s 97 9.519419 4 C s
155 9.404713 6 C s 10 -7.900289 1 C s
25 6.777583 1 C dxy 41 -4.954678 2 C py
112 -4.785618 4 C dxy 141 -4.214128 5 C dxy
Vector 278 Occ=0.000000D+00 E= 3.955474D+00
MO Center= -1.3D+00, 1.2D+00, 2.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.659513 4 C s 126 -3.002692 5 C s
54 2.437797 2 C dxy 70 2.367924 3 C py
99 1.994157 4 C py 68 -1.966938 3 C s
83 -1.974924 3 C dxy 159 1.859708 6 C s
155 1.803657 6 C s 10 -1.730843 1 C s
Vector 279 Occ=0.000000D+00 E= 3.967538D+00
MO Center= -8.7D-01, 7.5D-01, 3.2D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.810945 5 C s 97 -7.237647 4 C s
68 6.951822 3 C s 39 -5.602061 2 C s
10 4.994213 1 C s 155 -5.013655 6 C s
54 -4.015319 2 C dxy 83 4.000363 3 C dxy
25 -3.705162 1 C dxy 99 -3.001202 4 C py
Vector 280 Occ=0.000000D+00 E= 3.993778D+00
MO Center= 1.6D-01, -1.1D+00, -4.9D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.170643 5 C s 325 1.056141 13 H pz
328 -0.967541 13 H pz 14 -0.852521 1 C s
115 -0.842259 4 C dyz 25 0.764607 1 C dxy
221 0.759791 8 C s 68 -0.741256 3 C s
225 0.718398 8 C s 109 0.707442 4 C dyz
Vector 281 Occ=0.000000D+00 E= 4.006329D+00
MO Center= -1.2D+00, 1.2D+00, 2.7D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.180027 2 C s 68 -1.656095 3 C s
221 1.439368 8 C s 72 1.303190 3 C s
10 -1.238145 1 C s 83 -1.190422 3 C dxy
130 -1.114884 5 C s 56 -1.048151 2 C dyy
126 -1.043880 5 C s 35 -0.951321 2 C s
Vector 282 Occ=0.000000D+00 E= 4.023194D+00
MO Center= -6.4D-01, 2.0D+00, -2.3D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.488701 2 C s 221 1.478403 8 C s
56 -1.244429 2 C dyy 310 1.159585 12 H s
155 -1.022179 6 C s 35 -0.997576 2 C s
25 -0.981712 1 C dxy 54 -0.986118 2 C dxy
83 -0.985726 3 C dxy 68 -0.945463 3 C s
Vector 283 Occ=0.000000D+00 E= 4.052766D+00
MO Center= -1.3D-01, 8.0D-01, 7.9D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.423106 3 C s 155 3.643251 6 C s
39 -3.603223 2 C s 72 -3.315883 3 C s
54 3.289471 2 C dxy 97 -3.284009 4 C s
225 2.671405 8 C s 112 -2.581389 4 C dxy
151 -2.322683 6 C s 320 -2.329122 13 H s
Vector 284 Occ=0.000000D+00 E= 4.088056D+00
MO Center= -4.9D-02, 6.5D-01, 7.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.047624 4 C s 68 -4.913901 3 C s
320 3.394965 13 H s 93 -3.338796 4 C s
14 -3.257043 1 C s 82 3.263208 3 C dxx
114 -3.218768 4 C dyy 112 3.176929 4 C dxy
83 2.803711 3 C dxy 25 -2.261723 1 C dxy
Vector 285 Occ=0.000000D+00 E= 4.100865D+00
MO Center= -4.5D-01, 1.3D+00, 8.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -10.151302 6 C s 10 10.056779 1 C s
97 -9.589256 4 C s 126 9.616506 5 C s
68 6.349247 3 C s 300 4.136507 11 H s
6 -3.963835 1 C s 39 -3.856617 2 C s
156 -3.699509 6 C px 99 -3.338152 4 C py
Vector 286 Occ=0.000000D+00 E= 4.109676D+00
MO Center= -2.4D-01, 3.1D-01, 4.3D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -8.020361 6 C s 68 7.695269 3 C s
39 -6.832308 2 C s 10 6.600159 1 C s
169 6.117293 6 C dxx 330 -5.671585 14 H s
151 4.510284 6 C s 300 3.907285 11 H s
27 -3.661593 1 C dyy 56 3.309962 2 C dyy
Vector 287 Occ=0.000000D+00 E= 4.132543D+00
MO Center= -3.3D-01, 9.0D-01, 1.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.176206 2 C s 10 -6.881231 1 C s
310 5.034215 12 H s 35 -4.245253 2 C s
56 -4.006964 2 C dyy 330 -3.339327 14 H s
155 3.271665 6 C s 126 -2.921785 5 C s
72 -2.850786 3 C s 41 -2.833334 2 C py
Vector 288 Occ=0.000000D+00 E= 4.166629D+00
MO Center= -7.6D-01, 6.7D-01, 6.3D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.809080 5 C s 93 4.373319 4 C s
320 -4.382546 13 H s 114 4.008398 4 C dyy
82 -3.857722 3 C dxx 111 3.614509 4 C dxx
155 -3.460537 6 C s 122 -3.403570 5 C s
35 3.339983 2 C s 56 3.189954 2 C dyy
Vector 289 Occ=0.000000D+00 E= 4.188602D+00
MO Center= 5.2D-01, 7.1D-01, 1.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -5.755664 2 C s 10 5.433176 1 C s
72 4.179122 3 C s 70 4.029803 3 C py
126 3.755159 5 C s 98 3.683381 4 C px
82 3.247369 3 C dxx 155 -2.946070 6 C s
99 2.423677 4 C py 112 2.249640 4 C dxy
Vector 290 Occ=0.000000D+00 E= 4.211426D+00
MO Center= 4.4D-01, 1.1D+00, 2.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.968805 3 C s 169 -3.430068 6 C dxx
330 3.413064 14 H s 155 -2.846297 6 C s
14 -2.667513 1 C s 39 2.380994 2 C s
141 2.213799 5 C dxy 99 -1.952423 4 C py
300 -1.824015 11 H s 143 1.804456 5 C dyy
Vector 291 Occ=0.000000D+00 E= 4.236661D+00
MO Center= 1.3D+00, 1.6D+00, 3.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.517946 3 C s 130 -4.873924 5 C s
6 -2.630842 1 C s 68 -2.534390 3 C s
310 -2.391737 12 H s 93 2.298176 4 C s
114 2.277099 4 C dyy 126 2.281759 5 C s
10 2.247796 1 C s 102 -2.230506 4 C px
Vector 292 Occ=0.000000D+00 E= 4.301275D+00
MO Center= -2.0D+00, 7.3D-01, 6.6D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 5.551186 6 C py 12 4.043873 1 C py
126 3.814089 5 C s 11 3.663031 1 C px
127 -3.320967 5 C px 10 -3.150301 1 C s
40 3.137817 2 C px 128 3.123047 5 C py
6 2.603488 1 C s 24 2.549333 1 C dxx
Vector 293 Occ=0.000000D+00 E= 4.337284D+00
MO Center= -3.9D-01, 1.1D+00, 1.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.671842 1 C s 39 -6.009670 2 C s
25 -5.301229 1 C dxy 130 4.757181 5 C s
54 -4.042355 2 C dxy 14 -3.259233 1 C s
72 -3.094279 3 C s 172 3.070233 6 C dyy
11 3.054446 1 C px 40 3.064474 2 C px
Vector 294 Occ=0.000000D+00 E= 4.380448D+00
MO Center= -5.7D-02, 1.4D+00, 6.5D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -4.873239 12 H s 68 -4.834041 3 C s
39 4.757894 2 C s 300 4.673319 11 H s
25 4.583872 1 C dxy 54 4.368992 2 C dxy
56 3.732146 2 C dyy 14 3.690104 1 C s
130 -3.385078 5 C s 126 3.336598 5 C s
Vector 295 Occ=0.000000D+00 E= 4.411221D+00
MO Center= -1.4D-01, 2.2D-01, -1.8D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 7.649358 3 C py 40 -6.290319 2 C px
98 5.458554 4 C px 127 5.406307 5 C px
157 -5.072906 6 C py 11 -4.403412 1 C px
99 4.220356 4 C py 12 -2.733089 1 C py
83 -2.657331 3 C dxy 72 -2.617007 3 C s
Vector 296 Occ=0.000000D+00 E= 4.489381D+00
MO Center= -1.6D-01, 1.2D-01, -1.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.213557 1 C s 172 -4.180721 6 C dyy
85 4.103609 3 C dyy 141 -3.835775 5 C dxy
53 -3.627285 2 C dxx 64 3.526976 3 C s
35 -3.472240 2 C s 112 -3.451878 4 C dxy
24 3.353841 1 C dxx 140 3.293726 5 C dxx
Vector 297 Occ=0.000000D+00 E= 4.549645D+00
MO Center= -1.5D-01, 4.6D-01, -4.8D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -8.182304 3 C s 39 7.455583 2 C s
97 6.743135 4 C s 112 -6.492151 4 C dxy
330 5.805417 14 H s 85 5.104830 3 C dyy
72 4.989862 3 C s 169 -4.791049 6 C dxx
300 -4.479374 11 H s 221 -3.887595 8 C s
Vector 298 Occ=0.000000D+00 E= 4.604757D+00
MO Center= -1.8D+00, -1.9D+00, 1.4D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 11.704045 7 Cl s 196 -8.444559 7 Cl s
155 6.669826 6 C s 179 6.299571 7 Cl s
126 -6.004736 5 C s 97 5.883121 4 C s
68 -4.851063 3 C s 206 -4.484069 7 Cl dxx
209 -4.460017 7 Cl dyy 211 -4.399615 7 Cl dzz
Vector 299 Occ=0.000000D+00 E= 4.694757D+00
MO Center= -9.3D-01, 1.2D+00, 1.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.785605 2 C s 320 2.693965 13 H s
10 2.097498 1 C s 112 1.960457 4 C dxy
155 1.959755 6 C s 300 -1.948159 11 H s
97 -1.864225 4 C s 72 -1.851067 3 C s
126 -1.602498 5 C s 301 -1.593487 11 H s
Vector 300 Occ=0.000000D+00 E= 4.819742D+00
MO Center= -4.9D-01, 3.7D-01, -3.9D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.885212 3 C s 180 2.825655 7 Cl s
155 -2.762671 6 C s 310 -2.748948 12 H s
72 2.527790 3 C s 330 2.427678 14 H s
112 2.177600 4 C dxy 56 2.027763 2 C dyy
169 -1.979577 6 C dxx 130 -1.901062 5 C s
Vector 301 Occ=0.000000D+00 E= 4.943531D+00
MO Center= -4.9D-01, 5.9D-01, -1.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.427600 4 C dxy 225 -2.378702 8 C s
97 -2.208578 4 C s 320 2.127139 13 H s
155 -2.034821 6 C s 25 -1.985969 1 C dxy
73 1.950793 3 C px 180 1.827004 7 Cl s
39 -1.741678 2 C s 141 1.706161 5 C dxy
Vector 302 Occ=0.000000D+00 E= 5.007026D+00
MO Center= 2.8D+00, 1.6D+00, 2.9D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.438328 3 C s 14 -5.309855 1 C s
44 -3.161720 2 C px 130 -2.937304 5 C s
102 -1.875597 4 C px 131 -1.801173 5 C px
103 -1.743846 4 C py 15 -1.621060 1 C px
278 -1.338566 10 O pz 68 -1.194185 3 C s
Vector 303 Occ=0.000000D+00 E= 5.042033D+00
MO Center= 2.7D+00, -1.8D-01, -4.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.954896 3 C s 130 -3.717542 5 C s
102 -2.003947 4 C px 249 1.387015 9 O pz
225 -1.352811 8 C s 39 -1.245056 2 C s
70 1.172381 3 C py 245 -1.108925 9 O pz
73 1.043446 3 C px 10 0.993258 1 C s
Vector 304 Occ=0.000000D+00 E= 5.088620D+00
MO Center= -3.9D-01, -3.5D-01, -5.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.443590 3 C s 14 -2.508278 1 C s
160 1.817146 6 C px 221 -1.771154 8 C s
151 -1.620241 6 C s 123 -1.580855 5 C px
103 -1.552004 4 C py 69 1.353873 3 C px
94 -1.333636 4 C px 97 1.318228 4 C s
Vector 305 Occ=0.000000D+00 E= 5.105804D+00
MO Center= -3.4D-01, 9.5D-01, -1.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.579820 3 C s 130 -3.282657 5 C s
83 1.947077 3 C dxy 45 1.834731 2 C py
132 -1.770849 5 C py 225 -1.535708 8 C s
66 -1.438550 3 C py 37 -1.398171 2 C py
35 1.375118 2 C s 196 -1.378859 7 Cl s
Vector 306 Occ=0.000000D+00 E= 5.189075D+00
MO Center= -1.2D+00, 1.6D+00, 1.5D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 4.488246 1 C dxy 169 3.802986 6 C dxx
54 3.746653 2 C dxy 300 3.574463 11 H s
27 -3.336224 1 C dyy 330 -2.960234 14 H s
6 -2.922641 1 C s 97 2.866711 4 C s
56 2.840019 2 C dyy 310 -2.756839 12 H s
Vector 307 Occ=0.000000D+00 E= 5.269257D+00
MO Center= 9.6D-01, 9.4D-02, -2.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.081802 5 C s 72 -2.474172 3 C s
123 1.903038 5 C px 153 -1.856723 6 C py
94 1.845137 4 C px 170 -1.818839 6 C dxy
222 1.599510 8 C px 69 1.570408 3 C px
25 1.557991 1 C dxy 54 1.545005 2 C dxy
Vector 308 Occ=0.000000D+00 E= 5.309082D+00
MO Center= 8.0D-01, 3.5D-01, -1.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 4.583712 3 C dxy 66 -2.465286 3 C py
56 2.403949 2 C dyy 36 2.220205 2 C px
170 1.883148 6 C dxy 7 1.848356 1 C px
236 1.776133 8 C dxy 153 1.745211 6 C py
95 -1.610513 4 C py 27 -1.568642 1 C dyy
Vector 309 Occ=0.000000D+00 E= 5.611668D+00
MO Center= 2.6D+00, 1.5D+00, 2.9D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.819404 3 C s 276 1.790618 10 O px
130 -1.697695 5 C s 221 -1.691018 8 C s
250 -1.571845 9 O s 238 1.446846 8 C dyy
85 -1.437543 3 C dyy 68 1.379859 3 C s
222 1.296040 8 C px 223 -1.212836 8 C py
Vector 310 Occ=0.000000D+00 E= 6.021294D+00
MO Center= 2.6D+00, 1.2D+00, 1.4D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.941045 3 C s 14 -1.915705 1 C s
218 1.688225 8 C px 112 1.613370 4 C dxy
85 -1.496137 3 C dyy 221 -1.488510 8 C s
277 1.410889 10 O py 54 -1.353377 2 C dxy
82 1.344479 3 C dxx 39 -1.275117 2 C s
Vector 311 Occ=0.000000D+00 E= 6.359777D+00
MO Center= 2.7D+00, 4.2D-01, -1.7D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
236 2.552326 8 C dxy 219 2.424864 8 C py
97 2.388433 4 C s 248 1.700729 9 O py
217 -1.634542 8 C s 250 1.384049 9 O s
70 1.273812 3 C py 85 1.151358 3 C dyy
93 -1.155091 4 C s 265 -1.136093 9 O dxy
Vector 312 Occ=0.000000D+00 E= 6.766873D+00
MO Center= 2.9D+00, 3.8D-02, -3.4D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 -1.401827 9 O dxz 70 1.330002 3 C py
39 -1.123707 2 C s 262 -0.831373 9 O dyz
266 0.725626 9 O dxz 98 0.650207 4 C px
130 0.598949 5 C s 14 -0.566411 1 C s
225 0.555411 8 C s 291 -0.534291 10 O dyz
Vector 313 Occ=0.000000D+00 E= 6.854118D+00
MO Center= 2.8D+00, 1.1D+00, 7.8D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
289 1.363930 10 O dxz 97 -1.204797 4 C s
70 -1.155546 3 C py 39 0.958371 2 C s
14 0.910155 1 C s 72 -0.841984 3 C s
295 -0.790681 10 O dxz 40 0.756950 2 C px
288 -0.717300 10 O dxy 263 -0.589017 9 O dzz
Vector 314 Occ=0.000000D+00 E= 6.862643D+00
MO Center= 2.9D+00, 5.7D-02, -3.3D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.122951 3 C s 236 -1.286924 8 C dxy
259 -1.145293 9 O dxy 14 -1.043177 1 C s
127 -0.980705 5 C px 130 -0.983094 5 C s
279 0.911323 10 O s 98 -0.895880 4 C px
223 -0.871679 8 C py 126 -0.864574 5 C s
Vector 315 Occ=0.000000D+00 E= 6.965735D+00
MO Center= 2.8D+00, 1.4D+00, 2.0D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 1.131715 10 O dyz 97 -0.919209 4 C s
70 -0.852165 3 C py 297 -0.789225 10 O dyz
72 -0.753241 3 C s 290 -0.710219 10 O dyy
54 -0.677167 2 C dxy 292 0.668013 10 O dzz
225 0.627691 8 C s 159 -0.569457 6 C s
Vector 316 Occ=0.000000D+00 E= 7.065032D+00
MO Center= 2.9D+00, 7.3D-02, -3.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 0.995424 9 O dxz 262 -0.999156 9 O dyz
72 -0.833780 3 C s 268 0.801013 9 O dyz
266 -0.778972 9 O dxz 85 0.759049 3 C dyy
289 -0.717984 10 O dxz 239 0.612629 8 C dyz
69 -0.584137 3 C px 112 -0.581255 4 C dxy
Vector 317 Occ=0.000000D+00 E= 7.166351D+00
MO Center= 2.8D+00, 1.0D+00, 6.9D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 2.952035 10 O s 236 2.209114 8 C dxy
223 -1.853433 8 C py 83 1.744616 3 C dxy
280 -1.351955 10 O px 250 -1.092078 9 O s
254 -1.037457 9 O s 217 -1.022736 8 C s
340 -0.979127 15 H s 70 0.917059 3 C py
Vector 318 Occ=0.000000D+00 E= 7.218042D+00
MO Center= 2.9D+00, 4.6D-01, -1.7D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.658512 9 O s 279 -2.455090 10 O s
223 1.953009 8 C py 236 1.829366 8 C dxy
83 1.468833 3 C dxy 252 1.435419 9 O py
221 1.158664 8 C s 235 -1.146090 8 C dxx
283 -1.064559 10 O s 68 -1.034299 3 C s
Vector 319 Occ=0.000000D+00 E= 7.292642D+00
MO Center= 2.9D+00, 5.8D-01, -1.2D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 3.666916 10 O s 250 2.502344 9 O s
72 -2.433012 3 C s 238 -2.186195 8 C dyy
340 -1.885235 15 H s 280 -1.808071 10 O px
14 1.730665 1 C s 69 1.577998 3 C px
251 -1.400720 9 O px 39 1.379133 2 C s
Vector 320 Occ=0.000000D+00 E= 7.384315D+00
MO Center= 2.9D+00, 1.1D+00, 9.1D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.445973 9 O s 279 2.964746 10 O s
235 -2.745520 8 C dxx 68 -2.665320 3 C s
225 2.584674 8 C s 39 2.481387 2 C s
217 -2.418959 8 C s 238 -1.927199 8 C dyy
281 -1.873166 10 O py 159 -1.792349 6 C s
Vector 321 Occ=0.000000D+00 E= 7.479937D+00
MO Center= 2.9D+00, 1.4D+00, 2.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 1.852789 15 H s 294 1.653351 10 O dxy
279 -1.605913 10 O s 225 1.567085 8 C s
130 1.539872 5 C s 288 -1.523517 10 O dxy
222 -1.454650 8 C px 159 -1.394998 6 C s
72 -1.373878 3 C s 69 -1.265859 3 C px
Vector 322 Occ=0.000000D+00 E= 8.543632D+00
MO Center= -8.1D-01, 2.7D-01, 4.1D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.443192 5 C s 151 3.129939 6 C s
93 3.087665 4 C s 35 2.753669 2 C s
6 2.646577 1 C s 155 2.546324 6 C s
97 2.443119 4 C s 64 2.376781 3 C s
126 2.353721 5 C s 196 -2.219593 7 Cl s
Vector 323 Occ=0.000000D+00 E= 8.676426D+00
MO Center= -6.4D-01, 6.0D-01, 2.3D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 4.070730 2 C s 122 -4.011288 5 C s
126 -3.253428 5 C s 6 3.091825 1 C s
39 2.909884 2 C s 10 2.448728 1 C s
93 -2.169655 4 C s 72 -1.974991 3 C s
97 -1.853157 4 C s 52 -1.842864 2 C dzz
Vector 324 Occ=0.000000D+00 E= 8.692937D+00
MO Center= -4.9D-01, 4.4D-01, -2.1D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.206736 3 C s 151 -3.546625 6 C s
68 3.356801 3 C s 93 3.182746 4 C s
155 -3.128656 6 C s 6 -2.791062 1 C s
72 -2.483047 3 C s 10 -1.944317 1 C s
81 -1.925378 3 C dzz 76 -1.901234 3 C dxx
Vector 325 Occ=0.000000D+00 E= 8.829456D+00
MO Center= 2.2D+00, 5.6D-01, -9.7D-02, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 8.175486 8 C s 217 5.688114 8 C s
72 -5.521511 3 C s 232 -3.094302 8 C dyy
234 -3.068580 8 C dzz 229 -3.051081 8 C dxx
238 -3.062253 8 C dyy 130 3.017710 5 C s
240 -2.794853 8 C dzz 235 -2.774410 8 C dxx
Vector 326 Occ=0.000000D+00 E= 8.922882D+00
MO Center= -7.5D-01, 4.3D-01, 5.9D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -7.173114 5 C s 72 7.050599 3 C s
39 5.515908 2 C s 126 5.194258 5 C s
225 -4.991910 8 C s 155 -4.593554 6 C s
68 -3.401014 3 C s 159 3.232799 6 C s
122 3.187256 5 C s 35 3.025867 2 C s
Vector 327 Occ=0.000000D+00 E= 8.932132D+00
MO Center= -6.6D-01, 4.9D-01, 3.3D-04, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -7.006718 3 C s 14 6.960539 1 C s
10 -5.615689 1 C s 97 -5.512109 4 C s
155 4.400344 6 C s 68 4.301059 3 C s
6 -3.055902 1 C s 93 -3.040852 4 C s
64 2.396316 3 C s 131 2.349706 5 C px
Vector 328 Occ=0.000000D+00 E= 9.038232D+00
MO Center= -4.7D-01, 6.2D-01, -2.1D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.103646 3 C s 39 -6.856886 2 C s
10 6.561494 1 C s 97 -6.289672 4 C s
126 5.829891 5 C s 155 -5.749191 6 C s
35 -2.583752 2 C s 6 2.473051 1 C s
64 2.315353 3 C s 93 -2.244435 4 C s
Vector 329 Occ=0.000000D+00 E= 1.434726D+01
MO Center= -2.0D+00, -2.4D+00, 1.6D-02, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 5.537495 7 Cl s 179 4.866529 7 Cl s
196 -3.805595 7 Cl s 177 -3.143015 7 Cl s
200 -2.657666 7 Cl dxx 203 -2.658920 7 Cl dyy
205 -2.659735 7 Cl dzz 206 -2.169161 7 Cl dxx
209 -2.155100 7 Cl dyy 211 -2.160515 7 Cl dzz
Vector 330 Occ=0.000000D+00 E= 1.761538D+01
MO Center= 2.9D+00, 1.0D+00, 6.0D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.340260 10 O s 246 4.629415 9 O s
279 4.463276 10 O s 72 -4.395395 3 C s
250 3.603346 9 O s 225 3.052721 8 C s
130 2.667934 5 C s 287 -2.669045 10 O dxx
292 -2.674096 10 O dzz 290 -2.659510 10 O dyy
Vector 331 Occ=0.000000D+00 E= 1.784521D+01
MO Center= 2.9D+00, 4.0D-01, -1.9D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.082193 9 O s 250 6.101456 9 O s
275 -4.458639 10 O s 279 -4.427659 10 O s
258 -2.681169 9 O dxx 261 -2.678550 9 O dyy
263 -2.680950 9 O dzz 269 -2.295153 9 O dzz
264 -2.277474 9 O dxx 267 -2.241654 9 O dyy
Vector 332 Occ=0.000000D+00 E= 2.586367D+01
MO Center= -2.0D+00, -2.3D+00, 1.6D-02, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 3.444303 7 Cl pz 183 3.412822 7 Cl pz
189 -2.434598 7 Cl pz 192 1.290777 7 Cl pz
195 -0.614829 7 Cl pz 199 0.290018 7 Cl pz
225 0.198132 8 C s 72 -0.188656 3 C s
144 0.175017 5 C dyz 130 0.168066 5 C s
Vector 333 Occ=0.000000D+00 E= 2.622330D+01
MO Center= -2.0D+00, -2.3D+00, 1.6D-02, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.127491 7 Cl px 181 3.109308 7 Cl px
187 -2.275464 7 Cl px 14 2.048442 1 C s
127 -1.895889 5 C px 97 1.835454 4 C s
185 -1.519154 7 Cl py 182 -1.510343 7 Cl py
155 -1.456230 6 C s 98 -1.364161 4 C px
Vector 334 Occ=0.000000D+00 E= 2.767216D+01
MO Center= -2.0D+00, -2.3D+00, 1.6D-02, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.877738 4 C s 155 4.695357 6 C s
126 -4.077905 5 C s 68 -3.808045 3 C s
10 -3.655351 1 C s 182 -3.259550 7 Cl py
185 -3.235384 7 Cl py 128 -2.788325 5 C py
188 2.654587 7 Cl py 39 2.533781 2 C s
Vector 335 Occ=0.000000D+00 E= 3.453997D+01
MO Center= -7.4D-01, 5.0D-01, 4.0D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.986398 1 C s 126 2.770425 5 C s
6 2.750332 1 C s 97 2.756323 4 C s
196 -2.735941 7 Cl s 151 2.714321 6 C s
35 2.668063 2 C s 93 2.659044 4 C s
122 2.410356 5 C s 155 2.350690 6 C s
Vector 336 Occ=0.000000D+00 E= 3.564948D+01
MO Center= 7.7D-02, 3.6D-01, -2.2D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 7.185967 8 C s 155 -5.688051 6 C s
151 -3.937379 6 C s 97 3.556109 4 C s
217 3.458276 8 C s 147 3.027223 6 C s
213 -3.039641 8 C s 68 -2.714428 3 C s
169 2.348547 6 C dxx 238 -2.213258 8 C dyy
Vector 337 Occ=0.000000D+00 E= 3.584952D+01
MO Center= 3.7D-02, 6.8D-01, -1.5D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.322492 2 C s 35 4.145458 2 C s
93 -3.933184 4 C s 130 -3.577652 5 C s
97 -3.386298 4 C s 31 -3.236977 2 C s
14 3.212033 1 C s 89 2.807910 4 C s
221 2.646216 8 C s 53 -2.435964 2 C dxx
Vector 338 Occ=0.000000D+00 E= 3.592680D+01
MO Center= -8.3D-01, 9.3D-01, 1.0D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 -8.070043 1 C s 72 7.895209 3 C s
10 7.715141 1 C s 6 4.015717 1 C s
97 3.878245 4 C s 68 -3.784100 3 C s
2 -3.446233 1 C s 155 -3.318130 6 C s
126 -3.051610 5 C s 16 2.797319 1 C py
Vector 339 Occ=0.000000D+00 E= 3.606622D+01
MO Center= 2.9D-01, 6.7D-01, -2.4D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.506378 3 C s 130 -6.287794 5 C s
221 -5.279344 8 C s 225 -4.564277 8 C s
155 -4.524847 6 C s 39 3.399137 2 C s
159 3.373658 6 C s 217 -3.374181 8 C s
126 3.322735 5 C s 35 2.935409 2 C s
Vector 340 Occ=0.000000D+00 E= 3.614648D+01
MO Center= -1.3D-01, -1.3D-02, -1.3D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.906100 3 C s 68 -6.278976 3 C s
130 -5.583709 5 C s 126 5.439318 5 C s
64 -4.676095 3 C s 225 -4.158224 8 C s
122 4.027603 5 C s 60 3.431820 3 C s
118 -2.988960 5 C s 143 -2.651788 5 C dyy
Vector 341 Occ=0.000000D+00 E= 3.649411D+01
MO Center= -4.0D-01, 3.0D-01, -7.2D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.501288 4 C s 126 -5.097050 5 C s
68 -4.991448 3 C s 39 3.913797 2 C s
155 3.846426 6 C s 10 -3.613929 1 C s
221 3.483141 8 C s 35 3.125628 2 C s
93 3.139942 4 C s 151 2.966168 6 C s
Vector 342 Occ=0.000000D+00 E= 6.692830D+01
MO Center= 2.9D+00, 8.1D-01, -2.3D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.759090 3 C s 250 -4.139031 9 O s
275 -4.049194 10 O s 279 -3.889823 10 O s
246 -3.579772 9 O s 225 -3.445832 8 C s
271 3.209636 10 O s 130 -2.897141 5 C s
242 2.898642 9 O s 283 2.101313 10 O s
Vector 343 Occ=0.000000D+00 E= 6.762368D+01
MO Center= 2.9D+00, 6.0D-01, -1.1D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 5.839836 9 O s 279 -5.002714 10 O s
246 3.823592 9 O s 275 -3.495854 10 O s
242 -3.251881 9 O s 271 2.940998 10 O s
283 2.169900 10 O s 241 2.019673 9 O s
269 -1.968145 9 O dzz 264 -1.954307 9 O dxx
Vector 344 Occ=0.000000D+00 E= 2.211176D+02
MO Center= -2.0D+00, -2.3D+00, 1.6D-02, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 1.979249 7 Cl s 177 -1.767255 7 Cl s
175 -1.555325 7 Cl s 180 1.239879 7 Cl s
179 1.087358 7 Cl s 196 -0.872880 7 Cl s
178 0.772387 7 Cl s 200 -0.627870 7 Cl dxx
203 -0.628049 7 Cl dyy 205 -0.628291 7 Cl dzz
center of mass
--------------
x = -0.00976454 y = -0.14039464 z = -0.01910813
moments of inertia (a.u.)
------------------
1284.052454443422 -795.477248244889 36.334421552415
-795.477248244889 2117.985618235284 -46.280729569721
36.334421552415 -46.280729569721 3355.909062907836
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 -1.948821 -0.677158 -0.677158 -0.594505
1 0 1 0 2.062153 2.489389 2.489389 -2.916624
1 0 0 1 0.684229 0.745180 0.745180 -0.806132
2 2 0 0 -59.603501 -567.359957 -567.359957 1075.116414
2 1 1 0 -0.779652 -194.383051 -194.383051 387.986449
2 1 0 1 2.961350 9.381132 9.381132 -15.800914
2 0 2 0 -41.215681 -351.056248 -351.056248 660.896816
2 0 1 1 1.203670 -12.785900 -12.785900 26.775470
2 0 0 2 -49.128629 -30.868677 -30.868677 12.608725
Task times cpu: 258.3s wall: 258.8s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-b3lyp-C7Cl1H5O2-93015.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 0.19296494805565467
Task times cpu: 2.0s 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-C7Cl1H5O2-93015.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 0.22793658836795080
Task times cpu: 2.0s 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: 1.39e+04 1.39e+04 8.84e+06 1.53e+05 3.67e+05 0 0 7.63e+04
number of processes/call 1.26e+00 5.24e+00 1.24e+00 0.00e+00 0.00e+00
bytes total: 3.89e+10 2.32e+09 4.38e+09 0.00e+00 0.00e+00 6.11e+05
bytes remote: 3.35e+10 1.85e+09 2.49e+09 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 3935888 bytes
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 24 55
current total bytes 0 0
maximum total bytes 137384 39587640
maximum total K-bytes 138 39588
maximum total M-bytes 1 40
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
E. Apra, T.L. Windus, W.A. de Jong
"NWChem: a comprehensive and scalable open-source
solution for large scale molecular simulations"
Comput. Phys. Commun. 181, 1477 (2010)
doi:10.1016/j.cpc.2010.04.018
AUTHORS
-------
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa,
Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov,
T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin,
P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari,
M. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein,
D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken,
A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis,
A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann,
H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman,
K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc,
H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski,
A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
A. T. Wong, Z. Zhang.
Total times cpu: 19881.7s wall: 19924.9s
# MYMACHINENAME: Eric Bylaska - arrow16.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.