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=36376
bylaska@archive.emsl.pnl.gov:chemdb2/85/33/dft-b3lyp-C6H6O2-65127.out-2016-12-1-22:38:31
argument 1 = /anfhome/eric.bylaska/Work/SNWC/arrows-189393/nwchemarrows-2025-4-21-19-39-189393.nw
NWChem w/ OpenMP: maximum threads = 1
============================== echo of input deck ==============================
permanent_dir /anfhome/eric.bylaska/Work/SNWC/arrows-189393
scratch_dir /anfhome/eric.bylaska/Work/SNWC/arrows-189393
######################### START NWCHEM INPUT DECK - NWJOB 189393 ########################
#
# NWChemJobId: 68005cd28d79ddce03d9920a
#
# NWChem Input Generation (tnt_submit5) - The current time is Wed Apr 16 18:43:35 2025
# - adding tag homolumoresubmitjob:80579:homolumoresubmitjob osmiles:CCCCCCCCCc1ccc(cc1)OCC(=O)[O]:osmiles to input deck.
#
# - pubchem_synonyms = ['2-(4-nonylphenoxy)acetic acid', '3115-49-9', '4-nonylphenoxyacetic acid', '(p-Nonylphenoxy)acetic acid', '(4-NONYLPHENOXY)ACETIC ACID', 'Acetic acid, (4-nonylphenoxy)-', 'Acetic acid, 2-(4-nonylphenoxy)-', 'VW0429MG8G', 'EINECS 2
#
# - queue_number = 189393
# - mformula = C17H25O3
# - name = /srv/arrows/Projects/Work/homolumo-80579.xyz theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} calculation_type{cb} ^{-1} basisHZ{default} property{mo_coefficients}
# - smiles = CCCCCCCCCc1ccc(cc1)OCC(=O)[O]
# - csmiles = CCCCCCCCCc1ccc(cc1)OCC(=O)[O]
# - InChI = InChI=1S/C17H25O3/c1-2-3-4-5-6-7-8-9-15-10-12-16(13-11-15)20-14-17(18)19/h10-13H,2-9,14H2,1H3
# - InChIKey = NYBUSSRWPDHGSY-UHFFFAOYSA-N
# - pubchem_cid = 18380
# - pubchem_smiles = CCCCCCCCCC1=CC=C(C=C1)OCC(=O)O
# - pubchem_iupac = 2-(4-nonylphenoxy)acetic acid
# - pubchem_synonym0 = 2-(4-nonylphenoxy)acetic acid
# - theory = dft
# - pspw4 = False
# - paw = False
# - xc = b3lyp
# - basis = 6-311++G(2d,2p)
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = b3lyp
# - basis_property = 6-311++G(2d,2p)
# - basisHZ_property = default
# - type = cb
# - solvation_type = COSMO
# - charge = -1
# - mult = 1
# - babel gen. xyz = True
# - cactus gen. xyz = False
# - bonds rotated = False
# - machine = Shirky
# - emailresults =
#
# - twirl webpage = TwirlMol Link
# - image webpage = GIF Image Link
# - nmrdb webpage = 1H NMR prediction
# - nmrdb webpage = 13C NMR prediction
# - nmrdb webpage = COSY prediction
# - nmrdb webpage = HSQC/HMBC prediction
#
#
#
# O \_ O
# __ \_ ___
# \_ __/
# \_
# |
# |
# |
# |
# _______ H
# _/ \
# O _/ \
# \
# \H
# |
# |
# |
# H __ H
# __ _/__\_ __
# \_ _/_/ \_ _/
# \_/_/ \__/
# | ||
# | ||
# | ||
# | __ ||
# |_ \_ _
# _/ \_ \_ _/ \_
# __/ \_ _/ \__
# H \__/ H H H H H H H H H
# |
# | \ / \ / \ / \ /
# | \ / \ / \ / \ /
# | \ / \ / \ / \ /
# H _______ /_ /_ /_ _
# / \_ _/ \_ _/ \_ _/ \_ _/ \_
# / \_ _/ \_ _/ \_ _/ \_ _/ \__
# / \__/ \__/ \__/ \__/ H
# / \ \ \ \
# H / \ / \ / \ / \
# / \ / \ / \ / \
# H / \H H / \H H / \H H / \H
#
#
#
#
#
title "swnc: cb theory=dft xc=b3lyp formula=C17H25O3 charge=-1 mult=1"
#machinejob:Shirky
#vtag= homolumoresubmitjob:80579:homolumoresubmitjob osmiles:CCCCCCCCCc1ccc(cc1)OCC(=O)[O]:osmiles
echo
start dft-b3lyp-189393
memory 1900 mb
charge -1
geometry units angstroms print xyz noautosym noautoz
C -3.061366 -6.158304 -4.334087
C -2.105569 -5.141701 -4.959883
C -2.390201 -3.699934 -4.533817
C -1.450029 -2.676413 -5.180160
C -1.694793 -1.209753 -4.768232
C -0.813611 -0.674373 -3.629350
C -0.995737 -1.352150 -2.267333
C -0.135720 -0.757712 -1.142823
C -0.524151 0.669142 -0.713457
C 0.303389 1.200324 0.434019
C 1.475447 1.928201 0.210245
C 2.255298 2.385674 1.260575
C 1.887333 2.133586 2.589526
C 0.707526 1.420482 2.830341
C -0.056970 0.966966 1.761068
O 2.723751 2.594081 3.538013
C 2.482599 2.256414 4.919904
C 1.315706 2.994420 5.651936
O 0.680388 3.851119 5.011548
O 1.192373 2.597622 6.834114
H -2.833078 -7.175255 -4.657093
H -4.096759 -5.947295 -4.609545
H -3.001337 -6.135687 -3.244349
H -2.160673 -5.213005 -6.050632
H -1.076266 -5.399045 -4.693109
H -2.331174 -3.627882 -3.445510
H -3.422760 -3.446172 -4.796424
H -1.552754 -2.765167 -6.265638
H -0.412365 -2.946503 -4.958897
H -2.748554 -1.080860 -4.500637
H -1.531195 -0.569334 -5.638440
H -1.009835 0.395102 -3.527069
H 0.237233 -0.759175 -3.927204
H -0.753811 -2.414163 -2.359440
H -2.051352 -1.304325 -1.977614
H 0.916586 -0.767043 -1.442628
H -0.202316 -1.406058 -0.265990
H -1.582114 0.670426 -0.433032
H -0.431607 1.346807 -1.565273
H 1.782024 2.147015 -0.806901
H 3.156734 2.954906 1.078539
H 0.363455 1.265118 3.839851
H -0.976096 0.432593 1.974801
H 3.411826 2.516041 5.422590
H 2.339173 1.177235 5.009451
end
basis "ao basis" cartesian print
C library 6-311++G(2d,2p)
H library 6-311++G(2d,2p)
O library 6-311++G(2d,2p)
end
dft
print "final vectors"
direct
noio
grid nodisk
mult 1
xc b3lyp
iterations 5001
end
unset scf:converged
cosmo
do_gasphase .true.
rsolv 0.0
ifscrn 2
minbem 3
maxbem 3
radius 2.096000 2.096000 2.096000 2.096000 2.096000 2.096000 2.096000 2.096000 2.096000 1.635000 1.635000 1.635000 1.635000 1.635000 1.635000 1.576000 2.096000 2.096000 1.576000 1.576000 1.172000 1.172000 1.172000 1.172000 1.172000 1.172000 1.172000 1.1
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Orbital
vectors dft-b3lyp-189393.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
76
gaussian
output homo-restricted.cube
end
task dplot
dplot
TITLE LUMO_Orbital
vectors dft-b3lyp-189393.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
77
gaussian
output lumo-restricted.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 189393 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 7.2.3
--------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2022
Pacific Northwest National Laboratory
Battelle Memorial Institute
NWChem is an open-source computational chemistry package
distributed under the terms of the
Educational Community License (ECL) 2.0
A copy of the license is included with this distribution
in the LICENSE.TXT file
ACKNOWLEDGMENT
--------------
This software and its documentation were developed at the
EMSL at Pacific Northwest National Laboratory, a multiprogram
national laboratory, operated for the U.S. Department of Energy
by Battelle under Contract Number DE-AC05-76RL01830. Support
for this work was provided by the Department of Energy Office
of Biological and Environmental Research, Office of Basic
Energy Sciences, and the Office of Advanced Scientific Computing.
Job information
---------------
hostname = bsc120c-pg0-2
program = /opt/nwchem/bin/nwchem
date = Sun Apr 27 09:17:04 2025
compiled = Sun_Oct_20_01:57:29_2024
source = /nwchem
nwchem branch = 7.2.3
nwchem revision = v7.2.0-beta1-1251-g8b10b93970
ga revision = v5.8.2-185-g339b4f1e
use scalapack = T
input = /anfhome/eric.bylaska/Work/SNWC/arrows-189393/nwchemarrows-2025-4-21-19-39-189393.nw
prefix = dft-b3lyp-189393.
data base = /anfhome/eric.bylaska/Work/SNWC/arrows-189393/dft-b3lyp-189393.db
status = startup
nproc = 119
time left = -1s
Memory information
------------------
heap = 96847644 doubles = 738.9 Mbytes
stack = 96847645 doubles = 738.9 Mbytes
global = 55341511 doubles = 422.2 Mbytes (distinct from heap & stack)
total = 249036800 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /anfhome/eric.bylaska/Work/SNWC/arrows-189393
0 scratch = /anfhome/eric.bylaska/Work/SNWC/arrows-189393
NWChem Input Module
-------------------
swnc: cb theory=dft xc=b3lyp formula=C17H25O3 charge=-1 mult=1
--------------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -3.06136591 -6.15830442 -4.33408726
2 C 6.0000 -2.10556891 -5.14170142 -4.95988326
3 C 6.0000 -2.39020091 -3.69993442 -4.53381726
4 C 6.0000 -1.45002891 -2.67641342 -5.18016026
5 C 6.0000 -1.69479291 -1.20975342 -4.76823226
6 C 6.0000 -0.81361091 -0.67437342 -3.62935026
7 C 6.0000 -0.99573691 -1.35215042 -2.26733326
8 C 6.0000 -0.13571991 -0.75771242 -1.14282326
9 C 6.0000 -0.52415091 0.66914158 -0.71345726
10 C 6.0000 0.30338909 1.20032358 0.43401874
11 C 6.0000 1.47544709 1.92820058 0.21024474
12 C 6.0000 2.25529809 2.38567358 1.26057474
13 C 6.0000 1.88733309 2.13358558 2.58952574
14 C 6.0000 0.70752609 1.42048158 2.83034074
15 C 6.0000 -0.05696991 0.96696558 1.76106774
16 O 8.0000 2.72375109 2.59408058 3.53801274
17 C 6.0000 2.48259909 2.25641358 4.91990374
18 C 6.0000 1.31570609 2.99441958 5.65193574
19 O 8.0000 0.68038809 3.85111858 5.01154774
20 O 8.0000 1.19237309 2.59762158 6.83411374
21 H 1.0000 -2.83307791 -7.17525542 -4.65709326
22 H 1.0000 -4.09675891 -5.94729542 -4.60954526
23 H 1.0000 -3.00133691 -6.13568742 -3.24434926
24 H 1.0000 -2.16067291 -5.21300542 -6.05063226
25 H 1.0000 -1.07626591 -5.39904542 -4.69310926
26 H 1.0000 -2.33117391 -3.62788242 -3.44551026
27 H 1.0000 -3.42275991 -3.44617242 -4.79642426
28 H 1.0000 -1.55275391 -2.76516742 -6.26563826
29 H 1.0000 -0.41236491 -2.94650342 -4.95889726
30 H 1.0000 -2.74855391 -1.08086042 -4.50063726
31 H 1.0000 -1.53119491 -0.56933442 -5.63844026
32 H 1.0000 -1.00983491 0.39510158 -3.52706926
33 H 1.0000 0.23723309 -0.75917542 -3.92720426
34 H 1.0000 -0.75381091 -2.41416342 -2.35944026
35 H 1.0000 -2.05135191 -1.30432542 -1.97761426
36 H 1.0000 0.91658609 -0.76704342 -1.44262826
37 H 1.0000 -0.20231591 -1.40605842 -0.26599026
38 H 1.0000 -1.58211391 0.67042558 -0.43303226
39 H 1.0000 -0.43160691 1.34680658 -1.56527326
40 H 1.0000 1.78202409 2.14701458 -0.80690126
41 H 1.0000 3.15673409 2.95490558 1.07853874
42 H 1.0000 0.36345509 1.26511758 3.83985074
43 H 1.0000 -0.97609591 0.43259258 1.97480074
44 H 1.0000 3.41182609 2.51604058 5.42258974
45 H 1.0000 2.33917309 1.17723458 5.00945074
Atomic Mass
-----------
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 1413.4199232328
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 -0.0000000000
XYZ format geometry
-------------------
45
geometry
C -3.06136591 -6.15830442 -4.33408726
C -2.10556891 -5.14170142 -4.95988326
C -2.39020091 -3.69993442 -4.53381726
C -1.45002891 -2.67641342 -5.18016026
C -1.69479291 -1.20975342 -4.76823226
C -0.81361091 -0.67437342 -3.62935026
C -0.99573691 -1.35215042 -2.26733326
C -0.13571991 -0.75771242 -1.14282326
C -0.52415091 0.66914158 -0.71345726
C 0.30338909 1.20032358 0.43401874
C 1.47544709 1.92820058 0.21024474
C 2.25529809 2.38567358 1.26057474
C 1.88733309 2.13358558 2.58952574
C 0.70752609 1.42048158 2.83034074
C -0.05696991 0.96696558 1.76106774
O 2.72375109 2.59408058 3.53801274
C 2.48259909 2.25641358 4.91990374
C 1.31570609 2.99441958 5.65193574
O 0.68038809 3.85111858 5.01154774
O 1.19237309 2.59762158 6.83411374
H -2.83307791 -7.17525542 -4.65709326
H -4.09675891 -5.94729542 -4.60954526
H -3.00133691 -6.13568742 -3.24434926
H -2.16067291 -5.21300542 -6.05063226
H -1.07626591 -5.39904542 -4.69310926
H -2.33117391 -3.62788242 -3.44551026
H -3.42275991 -3.44617242 -4.79642426
H -1.55275391 -2.76516742 -6.26563826
H -0.41236491 -2.94650342 -4.95889726
H -2.74855391 -1.08086042 -4.50063726
H -1.53119491 -0.56933442 -5.63844026
H -1.00983491 0.39510158 -3.52706926
H 0.23723309 -0.75917542 -3.92720426
H -0.75381091 -2.41416342 -2.35944026
H -2.05135191 -1.30432542 -1.97761426
H 0.91658609 -0.76704342 -1.44262826
H -0.20231591 -1.40605842 -0.26599026
H -1.58211391 0.67042558 -0.43303226
H -0.43160691 1.34680658 -1.56527326
H 1.78202409 2.14701458 -0.80690126
H 3.15673409 2.95490558 1.07853874
H 0.36345509 1.26511758 3.83985074
H -0.97609591 0.43259258 1.97480074
H 3.41182609 2.51604058 5.42258974
H 2.33917309 1.17723458 5.00945074
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.88989 | 1.52926
3 C | 2 C | 2.89149 | 1.53011
4 C | 3 C | 2.89645 | 1.53274
5 C | 4 C | 2.91575 | 1.54295
6 C | 5 C | 2.90315 | 1.53628
7 C | 6 C | 2.89544 | 1.53220
8 C | 7 C | 2.90152 | 1.53542
9 C | 8 C | 2.90990 | 1.53985
10 C | 9 C | 2.85572 | 1.51118
11 C | 10 C | 2.64129 | 1.39771
12 C | 11 C | 2.61892 | 1.38587
13 C | 12 C | 2.64903 | 1.40181
14 C | 13 C | 2.64457 | 1.39945
15 C | 10 C | 2.63573 | 1.39477
15 C | 14 C | 2.62765 | 1.39049
16 O | 13 C | 2.54326 | 1.34584
17 C | 16 O | 2.72658 | 1.44284
18 C | 17 C | 2.95315 | 1.56274
19 O | 18 C | 2.35091 | 1.24405
20 O | 18 C | 2.36797 | 1.25308
21 H | 1 C | 2.06200 | 1.09116
22 H | 1 C | 2.06356 | 1.09199
23 H | 1 C | 2.06287 | 1.09162
24 H | 2 C | 2.06824 | 1.09447
25 H | 2 C | 2.06738 | 1.09401
26 H | 3 C | 2.06412 | 1.09229
27 H | 3 C | 2.06969 | 1.09523
28 H | 4 C | 2.06724 | 1.09393
29 H | 4 C | 2.06893 | 1.09483
30 H | 5 C | 2.06891 | 1.09482
31 H | 5 C | 2.06505 | 1.09278
32 H | 6 C | 2.06382 | 1.09213
33 H | 6 C | 2.07025 | 1.09553
34 H | 7 C | 2.06567 | 1.09311
35 H | 7 C | 2.07056 | 1.09569
36 H | 8 C | 2.06778 | 1.09422
37 H | 8 C | 2.06458 | 1.09253
38 H | 9 C | 2.06830 | 1.09450
39 H | 9 C | 2.06438 | 1.09242
40 H | 11 C | 2.04968 | 1.08465
41 H | 12 C | 2.04383 | 1.08155
42 H | 14 C | 2.03673 | 1.07779
43 H | 15 C | 2.04931 | 1.08445
44 H | 17 C | 2.05586 | 1.08792
45 H | 17 C | 2.06423 | 1.09234
------------------------------------------------------------------------------
number of included internuclear distances: 45
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 21 H | 111.57
2 C | 1 C | 22 H | 111.16
2 C | 1 C | 23 H | 111.12
21 H | 1 C | 22 H | 107.69
21 H | 1 C | 23 H | 107.66
22 H | 1 C | 23 H | 107.45
1 C | 2 C | 3 C | 113.34
1 C | 2 C | 24 H | 109.45
1 C | 2 C | 25 H | 109.38
3 C | 2 C | 24 H | 109.24
3 C | 2 C | 25 H | 109.19
24 H | 2 C | 25 H | 105.97
2 C | 3 C | 4 C | 113.43
2 C | 3 C | 26 H | 109.24
2 C | 3 C | 27 H | 109.08
4 C | 3 C | 26 H | 110.06
4 C | 3 C | 27 H | 108.81
26 H | 3 C | 27 H | 105.94
3 C | 4 C | 5 C | 115.14
3 C | 4 C | 28 H | 107.86
3 C | 4 C | 29 H | 109.35
5 C | 4 C | 28 H | 109.10
5 C | 4 C | 29 H | 109.32
28 H | 4 C | 29 H | 105.64
4 C | 5 C | 6 C | 115.99
4 C | 5 C | 30 H | 109.26
4 C | 5 C | 31 H | 108.71
6 C | 5 C | 30 H | 109.26
6 C | 5 C | 31 H | 107.47
30 H | 5 C | 31 H | 105.65
5 C | 6 C | 7 C | 115.89
5 C | 6 C | 32 H | 107.92
5 C | 6 C | 33 H | 108.76
7 C | 6 C | 32 H | 109.18
7 C | 6 C | 33 H | 108.75
32 H | 6 C | 33 H | 105.88
6 C | 7 C | 8 C | 114.41
6 C | 7 C | 34 H | 109.18
6 C | 7 C | 35 H | 109.28
8 C | 7 C | 34 H | 108.29
8 C | 7 C | 35 H | 109.21
34 H | 7 C | 35 H | 106.14
7 C | 8 C | 9 C | 114.94
7 C | 8 C | 36 H | 109.55
7 C | 8 C | 37 H | 108.90
9 C | 8 C | 36 H | 109.08
9 C | 8 C | 37 H | 108.10
36 H | 8 C | 37 H | 105.87
8 C | 9 C | 10 C | 113.53
8 C | 9 C | 38 H | 108.44
8 C | 9 C | 39 H | 109.63
10 C | 9 C | 38 H | 109.53
10 C | 9 C | 39 H | 109.13
38 H | 9 C | 39 H | 106.32
9 C | 10 C | 11 C | 121.38
9 C | 10 C | 15 C | 121.48
11 C | 10 C | 15 C | 117.14
10 C | 11 C | 12 C | 121.50
10 C | 11 C | 40 H | 119.49
12 C | 11 C | 40 H | 119.02
11 C | 12 C | 13 C | 120.76
11 C | 12 C | 41 H | 121.01
13 C | 12 C | 41 H | 118.23
12 C | 13 C | 14 C | 118.43
12 C | 13 C | 16 O | 116.32
14 C | 13 C | 16 O | 125.24
13 C | 14 C | 15 C | 119.83
13 C | 14 C | 42 H | 120.25
15 C | 14 C | 42 H | 119.85
10 C | 15 C | 14 C | 122.35
10 C | 15 C | 43 H | 119.27
14 C | 15 C | 43 H | 118.37
13 C | 16 O | 17 C | 119.41
16 O | 17 C | 18 C | 117.58
16 O | 17 C | 44 H | 104.12
16 O | 17 C | 45 H | 109.37
18 C | 17 C | 44 H | 107.98
18 C | 17 C | 45 H | 109.28
44 H | 17 C | 45 H | 108.06
17 C | 18 C | 19 O | 117.74
17 C | 18 C | 20 O | 111.46
19 O | 18 C | 20 O | 130.80
------------------------------------------------------------------------------
number of included internuclear angles: 82
==============================================================================
library name resolved from: environment
library file name is:
Basis "ao basis" -> "" (cartesian)
-----
C (Carbon)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 4.56324000E+03 0.001967
1 S 6.82024000E+02 0.015231
1 S 1.54973000E+02 0.076127
1 S 4.44553000E+01 0.260801
1 S 1.30290000E+01 0.616462
1 S 1.82773000E+00 0.221006
2 S 2.09642000E+01 0.114660
2 S 4.80331000E+00 0.919999
2 S 1.45933000E+00 -0.003031
3 P 2.09642000E+01 0.040249
3 P 4.80331000E+00 0.237594
3 P 1.45933000E+00 0.815854
4 S 4.83456000E-01 1.000000
5 P 4.83456000E-01 1.000000
6 S 1.45585000E-01 1.000000
7 P 1.45585000E-01 1.000000
8 S 4.38000000E-02 1.000000
9 P 4.38000000E-02 1.000000
10 D 1.25200000E+00 1.000000
11 D 3.13000000E-01 1.000000
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
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: cb theory=dft xc=b3lyp formula=C17H25O3 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
in cosmo_initialize ...
solvent parameters
solvname_short: unkn
solvname_long: unknown
dielec: 78.4000
---------------
-cosmo- solvent
---------------
Cosmo: York-Karplus, doi: 10.1021/jp992097l
dielectric constant -eps- = 78.40
screen = (eps-1)/(eps ) = 0.98724
surface charge correction = lagrangian
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -5.78514273 -11.63750792 -8.19023733 2.096
2 -3.97894830 -9.71640681 -9.37282029 2.096
3 -4.51682478 -6.99186224 -8.56767230 2.096
4 -2.74015732 -5.05768800 -9.78908347 2.096
5 -3.20269421 -2.28610248 -9.01065242 2.096
6 -1.53750169 -1.27438099 -6.85847750 2.096
7 -1.88166992 -2.55519380 -4.28463858 2.096
8 -0.25647345 -1.43186886 -2.15962281 2.096
9 -0.99050160 1.26449423 -1.34823872 2.096
10 0.57332224 2.26828266 0.82017650 1.635
11 2.78819070 3.64377074 0.39730495 1.635
12 4.26189541 4.50826936 2.38214085 1.635
13 3.56654238 4.03189211 4.89349409 1.635
14 1.33703043 2.68432095 5.34856846 1.635
15 -0.10765753 1.82729998 3.32793548 1.635
16 5.14714321 4.90210148 6.68587463 1.576
17 4.69143201 4.26400338 9.29726996 2.096
18 2.48632398 5.65863249 10.68060986 2.096
19 1.28574705 7.27755886 9.47045201 1.576
20 2.25325841 4.90879300 12.91460235 1.576
21 -5.35374096 -13.55926665 -8.80063016 1.172
22 -7.74175179 -11.23875872 -8.71077747 1.172
23 -5.67170437 -11.59476798 -6.13093111 1.172
24 -4.08307976 -9.85115183 -11.43403703 1.172
25 -2.03384767 -10.20271645 -8.86869053 1.172
26 -4.40527993 -6.85570370 -6.51107028 1.172
27 -6.46807836 -6.51232159 -9.06392757 1.172
28 -2.93427942 -5.22540874 -11.84033945 1.172
29 -0.77925669 -5.56808410 -9.37095702 1.172
30 -5.19401376 -2.04253003 -8.50497119 1.172
31 -2.89353882 -1.07588606 -10.65510709 1.172
32 -1.90831128 0.74663372 -6.66519444 1.172
33 0.44830553 -1.43463353 -7.42133995 1.172
34 -1.42449607 -4.56210736 -4.45869557 1.172
35 -3.87649302 -2.46481765 -3.73714906 1.172
36 1.73209655 -1.44950189 -2.72617211 1.172
37 -0.38232164 -2.65706514 -0.50264870 1.172
38 -2.98976178 1.26692063 -0.81831231 1.172
39 -0.81561880 2.54509539 -2.95793756 1.172
40 3.36753723 4.05726924 -1.52482228 1.172
41 5.96536244 5.58396186 2.03814269 1.172
42 0.68683052 2.39072556 7.25626574 1.172
43 -1.84455382 0.81748143 3.73183228 1.172
44 6.44741642 4.75462727 10.24720876 1.172
45 4.42039617 2.22465077 9.46648926 1.172
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 76, 0 ) 0
2 ( 50, 0 ) 0
3 ( 42, 0 ) 0
4 ( 41, 0 ) 0
5 ( 48, 0 ) 0
6 ( 43, 0 ) 0
7 ( 40, 0 ) 0
8 ( 48, 0 ) 0
9 ( 52, 0 ) 0
10 ( 18, 0 ) 0
11 ( 39, 0 ) 0
12 ( 45, 0 ) 0
13 ( 29, 0 ) 0
14 ( 40, 0 ) 0
15 ( 42, 0 ) 0
16 ( 44, 0 ) 0
17 ( 56, 0 ) 0
18 ( 53, 0 ) 0
19 ( 68, 0 ) 0
20 ( 67, 0 ) 0
21 ( 30, 0 ) 0
22 ( 30, 0 ) 0
23 ( 32, 0 ) 0
24 ( 31, 0 ) 0
25 ( 32, 0 ) 0
26 ( 28, 0 ) 0
27 ( 32, 0 ) 0
28 ( 31, 0 ) 0
29 ( 32, 0 ) 0
30 ( 30, 0 ) 0
31 ( 32, 0 ) 0
32 ( 29, 0 ) 0
33 ( 30, 0 ) 0
34 ( 27, 0 ) 0
35 ( 28, 0 ) 0
36 ( 30, 0 ) 0
37 ( 31, 0 ) 0
38 ( 28, 0 ) 0
39 ( 31, 0 ) 0
40 ( 68, 0 ) 0
41 ( 69, 0 ) 0
42 ( 51, 0 ) 0
43 ( 66, 0 ) 0
44 ( 33, 0 ) 0
45 ( 31, 0 ) 0
number of -cosmo- surface points = 1833
molecular surface = 343.724 angstrom**2
molecular volume = 201.894 angstrom**3
G(cav/disp) = 2.579 kcal/mol
-lineq- algorithm = 0
-bem- low level = 3
-bem- from -octahedral-
gaussian surface charge width = 4.50000
degree of switching = 1.00000
switching function tolerance = 0.00010
atomic radii =
--------------
1 6.000 2.096
2 6.000 2.096
3 6.000 2.096
4 6.000 2.096
5 6.000 2.096
6 6.000 2.096
7 6.000 2.096
8 6.000 2.096
9 6.000 2.096
10 6.000 1.635
11 6.000 1.635
12 6.000 1.635
13 6.000 1.635
14 6.000 1.635
15 6.000 1.635
16 8.000 1.576
17 6.000 2.096
18 6.000 2.096
19 8.000 1.576
20 8.000 1.576
21 1.000 1.172
22 1.000 1.172
23 1.000 1.172
24 1.000 1.172
25 1.000 1.172
26 1.000 1.172
27 1.000 1.172
28 1.000 1.172
29 1.000 1.172
30 1.000 1.172
31 1.000 1.172
32 1.000 1.172
33 1.000 1.172
34 1.000 1.172
35 1.000 1.172
36 1.000 1.172
37 1.000 1.172
38 1.000 1.172
39 1.000 1.172
40 1.000 1.172
41 1.000 1.172
42 1.000 1.172
43 1.000 1.172
44 1.000 1.172
45 1.000 1.172
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 45
No. of electrons : 152
Alpha electrons : 76
Beta electrons : 76
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 830
number of shells: 370
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 29.0 434
O 0.60 49 26.0 434
H 0.35 45 28.0 434
Grid pruning is: on
Number of quadrature shells: 2105
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 11 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 2.98730E-07
Largest S eigenvalue : 9.97148E-06
!! The overlap matrix has 11 vectors deemed linearly dependent with
eigenvalues:
2.99D-07 5.55D-07 1.10D-06 2.24D-06 2.35D-06 3.73D-06 4.43D-06 5.45D-06
7.75D-06 8.22D-06 9.97D-06
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -877.20381514
Renormalizing density from 151.00 to 152
Non-variational initial energy
------------------------------
Total energy = -895.016738
1-e energy = -4019.124856
2-e energy = 1710.688195
HOMO = -0.096933
LUMO = 0.098175
Time after variat. SCF: 15.3
Time prior to 1st pass: 15.3
Grid integrated density: 151.855312376087
Requested integration accuracy: 0.10E-05
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.65 96653660
Stack Space remaining (MW): 96.84 96840972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -885.4450011355 -2.30D+03 2.91D+01 4.54D+02 26.8
Grid integrated density: 152.000180314449
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 2 -875.7510551525 9.69D+00 1.99D+01 1.62D+02 48.5
d= 0,ls=0.0,diis 3 -847.5132265645 2.82D+01 1.80D+00 2.43D+02 70.1
Grid integrated density: 152.000316562189
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 4 -846.4043231528 1.11D+00 1.52D+00 1.46D+02 90.3
d= 0,ls=0.5,diis 5 -854.7654080454 -8.36D+00 1.26D+00 1.59D+02 110.4
d= 0,ls=0.5,diis 6 -859.7662391853 -5.00D+00 9.09D-01 1.33D+02 130.5
Grid integrated density: 152.000154594132
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 7 -865.0618316776 -5.30D+00 6.39D-01 1.37D+02 150.7
Grid integrated density: 152.000157246758
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 8 -869.6710929330 -4.61D+00 1.25D+00 1.21D+02 170.9
d= 0,ls=0.5,diis 9 -874.6566892864 -4.99D+00 2.19D+00 8.99D+01 191.1
d= 0,ls=0.5,diis 10 -878.7582190316 -4.10D+00 1.97D+00 5.75D+01 211.3
d= 0,ls=0.5,diis 11 -881.5780568352 -2.82D+00 1.50D+01 3.72D+01 231.5
d= 0,ls=0.5,diis 12 -886.9486847581 -5.37D+00 1.47D-01 7.14D+00 243.5
d= 0,ls=0.5,diis 13 -888.2506610160 -1.30D+00 3.27D-02 1.57D+00 255.1
d= 0,ls=0.5,diis 14 -888.7257954353 -4.75D-01 9.06D-03 2.84D-01 266.6
d= 0,ls=0.5,diis 15 -888.8354003700 -1.10D-01 3.14D-03 1.67D-01 278.0
Resetting Diis
d= 0,ls=0.5,diis 16 -888.8807462788 -4.53D-02 1.43D-03 6.35D-02 289.6
d= 0,ls=0.5,diis 17 -888.8998479697 -1.91D-02 8.57D-04 1.86D-02 301.3
d= 0,ls=0.5,diis 18 -888.9062860982 -6.44D-03 4.51D-04 8.95D-03 312.9
d= 0,ls=0.5,diis 19 -888.9090211004 -2.74D-03 2.81D-04 2.37D-03 324.5
d= 0,ls=0.5,diis 20 -888.9101267904 -1.11D-03 1.81D-04 1.32D-03 336.2
d= 0,ls=0.5,diis 21 -888.9106598238 -5.33D-04 1.19D-04 4.43D-04 347.8
d= 0,ls=0.5,diis 22 -888.9108814372 -2.22D-04 8.07D-05 1.76D-04 359.4
d= 0,ls=0.5,diis 23 -888.9109751850 -9.37D-05 5.68D-05 7.01D-05 371.1
d= 0,ls=0.5,diis 24 -888.9110153407 -4.02D-05 4.03D-05 3.10D-05 382.8
d= 0,ls=0.5,diis 25 -888.9110331041 -1.78D-05 2.93D-05 1.37D-05 394.4
d= 0,ls=0.5,diis 26 -888.9110411362 -8.03D-06 2.15D-05 6.41D-06 406.1
d= 0,ls=0.5,diis 27 -888.9110448523 -3.72D-06 1.57D-05 3.01D-06 417.7
d= 0,ls=0.5,diis 28 -888.9110465992 -1.75D-06 1.16D-05 1.40D-06 429.4
d= 0,ls=0.5,diis 29 -888.9110474299 -8.31D-07 8.47D-06 6.81D-07 441.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.65 96646300
Stack Space remaining (MW): 96.84 96840972
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.5,diis 1 -889.0118945120 -1.01D-01 8.72D-04 2.51D-02 464.9
d= 0,ls=0.5,diis 2 -889.0194523074 -7.56D-03 4.84D-04 7.12D-03 477.2
d= 0,ls=0.5,diis 3 -889.0214539438 -2.00D-03 2.71D-04 2.85D-03 489.3
d= 0,ls=0.5,diis 4 -889.0222360377 -7.82D-04 1.49D-04 6.73D-04 501.6
d= 0,ls=0.5,diis 5 -889.0225239298 -2.88D-04 8.27D-05 2.37D-04 514.0
d= 0,ls=0.5,diis 6 -889.0226356135 -1.12D-04 4.62D-05 8.91D-05 526.1
d= 0,ls=0.5,diis 7 -889.0226820257 -4.64D-05 2.65D-05 3.56D-05 538.5
d= 0,ls=0.5,diis 8 -889.0227011443 -1.91D-05 1.59D-05 1.73D-05 550.8
d= 0,ls=0.5,diis 9 -889.0227093708 -8.23D-06 1.00D-05 8.90D-06 562.9
d= 0,ls=0.5,diis 10 -889.0227131955 -3.82D-06 6.56D-06 4.04D-06 575.2
d= 0,ls=0.5,diis 11 -889.0227148799 -1.68D-06 4.39D-06 2.10D-06 587.5
d= 0,ls=0.5,diis 12 -889.0227156791 -7.99D-07 2.95D-06 9.79D-07 599.8
Total DFT energy = -889.022716031539
One electron energy = -4045.872577657829
Coulomb energy = 1855.096725879714
Exchange-Corr. energy = -127.881923774144
Nuclear repulsion energy = 1413.419923232768
COSMO energy = 16.215136287952
Numeric. integr. density = 152.000019970247
Total iterative time = 596.4s
COSMO solvation results
-----------------------
gas phase energy = -888.911047833509
sol phase energy = -889.022716031539
(electrostatic) solvation energy = 0.111668198030 ( 70.07 kcal/mol)
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.916650D+01
MO Center= 2.7D+00, 2.6D+00, 3.5D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
436 0.552763 16 O s 437 0.463005 16 O s
445 0.048557 16 O s
Vector 2 Occ=2.000000D+00 E=-1.909262D+01
MO Center= 6.8D-01, 3.9D+00, 5.0D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
523 0.552678 19 O s 524 0.463342 19 O s
532 0.038979 19 O s
Vector 3 Occ=2.000000D+00 E=-1.909031D+01
MO Center= 1.2D+00, 2.6D+00, 6.8D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
552 0.552678 20 O s 553 0.463359 20 O s
561 0.039180 20 O s 507 0.027913 18 C s
Vector 4 Occ=2.000000D+00 E=-1.027829D+01
MO Center= 1.3D+00, 3.0D+00, 5.7D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
494 0.565273 18 C s 495 0.453195 18 C s
503 0.078877 18 C s 499 0.026565 18 C s
Vector 5 Occ=2.000000D+00 E=-1.023977D+01
MO Center= 1.9D+00, 2.1D+00, 2.6D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
349 0.565284 13 C s 350 0.452616 13 C s
358 0.068574 13 C s 354 0.031919 13 C s
Vector 6 Occ=2.000000D+00 E=-1.022605D+01
MO Center= 2.5D+00, 2.3D+00, 4.9D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
465 0.565289 17 C s 466 0.452992 17 C s
474 0.083475 17 C s 470 0.025109 17 C s
Vector 7 Occ=2.000000D+00 E=-1.017937D+01
MO Center= 3.2D-01, 1.2D+00, 4.5D-01, r^2= 8.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.556523 10 C s 263 0.445576 10 C s
291 0.069910 11 C s 407 0.069099 15 C s
271 0.057559 10 C s 292 0.056019 11 C s
408 0.055375 15 C s 267 0.034150 10 C s
Vector 8 Occ=2.000000D+00 E=-1.017714D+01
MO Center= 1.1D+00, 1.7D+00, 6.2D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.486114 11 C s 292 0.389303 11 C s
407 -0.276986 15 C s 408 -0.221804 15 C s
378 -0.057655 14 C s 320 0.048740 12 C s
300 0.046647 11 C s 379 -0.046019 14 C s
321 0.039031 12 C s 296 0.029845 11 C s
Vector 9 Occ=2.000000D+00 E=-1.017704D+01
MO Center= 3.4D-01, 1.2D+00, 1.4D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
407 0.475055 15 C s 408 0.380462 15 C s
291 0.274219 11 C s 292 0.219670 11 C s
262 -0.094402 10 C s 378 0.094837 14 C s
379 0.076118 14 C s 263 -0.075587 10 C s
416 0.038096 15 C s 412 0.032564 15 C s
Vector 10 Occ=2.000000D+00 E=-1.017555D+01
MO Center= 6.8D-01, 1.4D+00, 2.8D+00, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
378 0.554148 14 C s 379 0.443813 14 C s
407 -0.110769 15 C s 408 -0.088641 15 C s
383 0.038710 14 C s 387 0.038777 14 C s
Vector 11 Occ=2.000000D+00 E=-1.017401D+01
MO Center= 2.2D+00, 2.4D+00, 1.3D+00, r^2= 4.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 0.562466 12 C s 321 0.450508 12 C s
291 -0.055123 11 C s 292 -0.044056 11 C s
329 0.043867 12 C s 325 0.037087 12 C s
Vector 12 Occ=2.000000D+00 E=-1.017011D+01
MO Center= -5.2D-01, 6.7D-01, -7.1D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.564982 9 C s 234 0.452431 9 C s
242 0.066608 9 C s 238 0.032606 9 C s
Vector 13 Occ=2.000000D+00 E=-1.016664D+01
MO Center= -1.4D-01, -7.6D-01, -1.1D+00, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.564695 8 C s 205 0.452469 8 C s
213 0.064173 8 C s 209 0.030474 8 C s
Vector 14 Occ=2.000000D+00 E=-1.016485D+01
MO Center= -2.1D+00, -5.1D+00, -5.0D+00, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564849 2 C s 31 0.452721 2 C s
39 0.070875 2 C s 35 0.029669 2 C s
Vector 15 Occ=2.000000D+00 E=-1.016338D+01
MO Center= -1.0D+00, -1.3D+00, -2.4D+00, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.546797 7 C s 176 0.438076 7 C s
117 0.121193 5 C s 118 0.097178 5 C s
146 0.072777 6 C s 184 0.071300 7 C s
147 0.058388 6 C s 180 0.027316 7 C s
Vector 16 Occ=2.000000D+00 E=-1.016334D+01
MO Center= -1.7D+00, -1.2D+00, -4.6D+00, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.545282 5 C s 118 0.436966 5 C s
175 -0.128426 7 C s 176 -0.102843 7 C s
126 0.069273 5 C s 88 0.059503 4 C s
89 0.047772 4 C s 146 0.045883 6 C s
147 0.036805 6 C s 122 0.028307 5 C s
Vector 17 Occ=2.000000D+00 E=-1.016242D+01
MO Center= -1.4D+00, -2.6D+00, -5.1D+00, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.542284 4 C s 89 0.434517 4 C s
146 -0.141486 6 C s 147 -0.113316 6 C s
97 0.077489 4 C s 59 0.057159 3 C s
60 0.045864 3 C s 117 -0.044211 5 C s
118 -0.035365 5 C s 93 0.025344 4 C s
Vector 18 Occ=2.000000D+00 E=-1.016236D+01
MO Center= -8.7D-01, -8.1D-01, -3.7D+00, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.540452 6 C s 147 0.433008 6 C s
88 0.134636 4 C s 89 0.107926 4 C s
117 -0.074223 5 C s 155 0.067288 6 C s
118 -0.059421 5 C s 175 -0.059107 7 C s
176 -0.047321 7 C s 151 0.027427 6 C s
Vector 19 Occ=2.000000D+00 E=-1.016137D+01
MO Center= -2.4D+00, -3.7D+00, -4.5D+00, r^2= 5.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.561781 3 C s 60 0.450096 3 C s
68 0.070337 3 C s 88 -0.059643 4 C s
89 -0.047772 4 C s 64 0.028821 3 C s
Vector 20 Occ=2.000000D+00 E=-1.015855D+01
MO Center= -3.1D+00, -6.2D+00, -4.3D+00, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565087 1 C s 2 0.453021 1 C s
10 0.065080 1 C s 6 0.031587 1 C s
Vector 21 Occ=2.000000D+00 E=-1.078509D+00
MO Center= 2.4D+00, 2.5D+00, 3.7D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 0.481643 16 O s 445 0.316331 16 O s
437 -0.161975 16 O s 354 0.129634 13 C s
470 0.118961 17 C s 436 -0.104861 16 O s
528 0.098780 19 O s 358 0.089040 13 C s
499 0.087787 18 C s 557 0.074548 20 O s
Vector 22 Occ=2.000000D+00 E=-1.047943D+00
MO Center= 1.2D+00, 3.1D+00, 5.6D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
528 0.319039 19 O s 557 0.308472 20 O s
499 0.249955 18 C s 532 0.201215 19 O s
561 0.198770 20 O s 441 -0.149719 16 O s
445 -0.115190 16 O s 524 -0.109113 19 O s
503 0.108552 18 C s 495 -0.107942 18 C s
Vector 23 Occ=2.000000D+00 E=-9.680940D-01
MO Center= 1.1D+00, 3.1D+00, 5.9D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
557 -0.376822 20 O s 528 0.366141 19 O s
561 -0.272833 20 O s 532 0.269636 19 O s
553 0.129676 20 O s 524 -0.126132 19 O s
502 -0.123178 18 C pz 498 -0.105099 18 C pz
501 0.086040 18 C py 552 0.084045 20 O s
Vector 24 Occ=2.000000D+00 E=-8.625196D-01
MO Center= 9.6D-01, 1.6D+00, 1.3D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.222582 10 C s 296 0.210248 11 C s
412 0.208852 15 C s 325 0.181570 12 C s
383 0.175148 14 C s 354 0.172691 13 C s
238 0.101715 9 C s 271 0.093547 10 C s
263 -0.085996 10 C s 416 0.080143 15 C s
Vector 25 Occ=2.000000D+00 E=-8.145616D-01
MO Center= -1.1D+00, -1.6D+00, -3.3D+00, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.193283 6 C s 122 0.187469 5 C s
180 0.188012 7 C s 93 0.176611 4 C s
209 0.155038 8 C s 64 0.153741 3 C s
238 0.112969 9 C s 35 0.111576 2 C s
155 0.078086 6 C s 147 -0.072879 6 C s
Vector 26 Occ=2.000000D+00 E=-7.986763D-01
MO Center= -9.7D-01, -1.8D+00, -2.4D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.193003 3 C s 35 0.183887 2 C s
209 -0.179386 8 C s 238 -0.177246 9 C s
93 0.148718 4 C s 6 0.115725 1 C s
180 -0.112657 7 C s 354 0.112977 13 C s
267 -0.100639 10 C s 325 0.088160 12 C s
Vector 27 Occ=2.000000D+00 E=-7.774182D-01
MO Center= -4.8D-01, -9.9D-01, -1.6D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.178636 2 C s 151 -0.175174 6 C s
267 0.162056 10 C s 354 -0.158744 13 C s
6 0.139770 1 C s 122 -0.138915 5 C s
470 0.123991 17 C s 238 0.123140 9 C s
180 -0.120066 7 C s 64 0.108028 3 C s
Vector 28 Occ=2.000000D+00 E=-7.568687D-01
MO Center= 5.3D-01, 6.0D-01, 7.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 0.221666 15 C s 383 0.193821 14 C s
325 -0.186848 12 C s 470 0.156135 17 C s
122 0.115845 5 C s 296 -0.113778 11 C s
209 -0.112657 8 C s 387 0.110798 14 C s
6 -0.097204 1 C s 35 -0.094960 2 C s
Vector 29 Occ=2.000000D+00 E=-7.501799D-01
MO Center= 2.5D-01, 1.2D-01, -2.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.227677 11 C s 383 -0.204786 14 C s
209 -0.129075 8 C s 122 0.126341 5 C s
325 0.121658 12 C s 354 -0.121697 13 C s
6 -0.117680 1 C s 93 0.116996 4 C s
267 0.109746 10 C s 300 0.109591 11 C s
Vector 30 Occ=2.000000D+00 E=-7.251374D-01
MO Center= 2.3D-01, -1.9D-01, -4.3D-02, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
470 0.246804 17 C s 93 -0.153922 4 C s
238 -0.152042 9 C s 6 0.149820 1 C s
151 0.129890 6 C s 180 0.130189 7 C s
296 0.107623 11 C s 325 0.098734 12 C s
444 0.097597 16 O pz 466 -0.085926 17 C s
Vector 31 Occ=2.000000D+00 E=-7.022984D-01
MO Center= -3.9D-01, -9.7D-01, -1.0D+00, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
470 -0.183826 17 C s 6 0.180643 1 C s
209 -0.157849 8 C s 151 0.155026 6 C s
64 -0.147521 3 C s 267 0.133693 10 C s
122 0.117612 5 C s 93 -0.114783 4 C s
441 0.099683 16 O s 325 -0.093289 12 C s
Vector 32 Occ=2.000000D+00 E=-6.702462D-01
MO Center= -6.8D-01, -8.4D-01, -1.3D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.196802 9 C s 180 -0.186406 7 C s
122 0.172318 5 C s 6 0.151505 1 C s
64 -0.144892 3 C s 412 -0.125488 15 C s
354 0.124468 13 C s 470 0.111482 17 C s
441 -0.100167 16 O s 296 -0.075889 11 C s
Vector 33 Occ=2.000000D+00 E=-6.348749D-01
MO Center= -1.1D+00, -1.9D+00, -2.7D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.192793 6 C s 6 -0.170210 1 C s
93 -0.165041 4 C s 209 -0.155889 8 C s
238 0.141168 9 C s 64 0.124108 3 C s
35 0.115206 2 C s 412 -0.093436 15 C s
354 0.092767 13 C s 10 -0.090358 1 C s
Vector 34 Occ=2.000000D+00 E=-6.179802D-01
MO Center= 1.2D+00, 1.7D+00, 1.6D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.209336 11 C s 412 -0.196991 15 C s
325 -0.194159 12 C s 383 0.171575 14 C s
357 0.108827 13 C pz 329 -0.102241 12 C s
300 0.090936 11 C s 355 -0.087523 13 C px
387 0.085458 14 C s 268 0.084967 10 C px
Vector 35 Occ=2.000000D+00 E=-5.995253D-01
MO Center= -4.7D-01, -1.1D+00, -1.4D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.161836 8 C s 35 0.160024 2 C s
180 -0.151253 7 C s 122 0.127209 5 C s
267 -0.125007 10 C s 354 -0.125331 13 C s
6 -0.123147 1 C s 93 -0.112210 4 C s
441 0.074200 16 O s 499 -0.071888 18 C s
Vector 36 Occ=2.000000D+00 E=-5.840698D-01
MO Center= -3.1D-01, -7.7D-01, -9.0D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.172030 2 C s 267 0.140129 10 C s
238 -0.128968 9 C s 64 -0.120123 3 C s
354 0.116759 13 C s 6 -0.099703 1 C s
325 -0.095494 12 C s 122 0.091790 5 C s
383 -0.085866 14 C s 415 -0.082849 15 C pz
Vector 37 Occ=2.000000D+00 E=-5.748900D-01
MO Center= -1.5D+00, -2.6D+00, -3.7D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.209686 3 C s 93 -0.185774 4 C s
35 -0.150651 2 C s 209 0.112263 8 C s
122 0.109100 5 C s 238 -0.091029 9 C s
642 0.083829 27 H s 632 0.079745 26 H s
662 -0.078920 29 H s 180 -0.073384 7 C s
Vector 38 Occ=2.000000D+00 E=-5.614864D-01
MO Center= -9.4D-01, -1.1D+00, -3.0D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.198416 6 C s 180 -0.184712 7 C s
122 -0.174835 5 C s 209 0.140569 8 C s
93 0.099947 4 C s 702 0.095494 33 H s
722 -0.092374 35 H s 238 -0.086714 9 C s
672 -0.084711 30 H s 701 0.076959 33 H s
Vector 39 Occ=2.000000D+00 E=-5.526161D-01
MO Center= 1.5D+00, 2.1D+00, 3.2D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
499 0.180066 18 C s 444 -0.161525 16 O pz
448 -0.119526 16 O pz 561 -0.113982 20 O s
440 -0.109540 16 O pz 471 -0.109177 17 C px
357 0.103867 13 C pz 557 -0.103325 20 O s
532 -0.097185 19 O s 296 0.094542 11 C s
Vector 40 Occ=2.000000D+00 E=-5.137095D-01
MO Center= 1.6D+00, 2.3D+00, 4.2D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
499 0.233335 18 C s 532 -0.174649 19 O s
472 0.165901 17 C py 528 -0.153554 19 O s
822 -0.134021 45 H s 561 -0.131233 20 O s
443 0.128319 16 O py 468 0.115907 17 C py
447 0.113185 16 O py 503 0.104903 18 C s
Vector 41 Occ=2.000000D+00 E=-4.983687D-01
MO Center= 1.4D+00, 1.9D+00, 2.4D+00, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
415 0.122901 15 C pz 328 0.111303 12 C pz
444 -0.109707 16 O pz 442 0.106635 16 O px
812 0.103545 44 H s 473 0.101894 17 C pz
384 -0.093353 14 C px 297 -0.091186 11 C px
446 0.090776 16 O px 471 0.090718 17 C px
Vector 42 Occ=2.000000D+00 E=-4.839793D-01
MO Center= -4.8D-01, -8.6D-01, -1.8D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.090059 7 C py 267 -0.086154 10 C s
153 0.081989 6 C py 67 -0.081332 3 C pz
241 -0.078093 9 C pz 96 -0.075648 4 C pz
712 -0.076026 34 H s 270 0.075396 10 C pz
412 0.073383 15 C s 296 0.070385 11 C s
Vector 43 Occ=2.000000D+00 E=-4.723048D-01
MO Center= -1.9D-01, -6.2D-01, -2.0D-01, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
443 0.097092 16 O py 561 0.093990 20 O s
560 0.087397 20 O pz 67 -0.086631 3 C pz
267 0.086108 10 C s 472 0.086527 17 C py
557 0.084441 20 O s 38 -0.082876 2 C pz
447 0.081788 16 O py 531 -0.075351 19 O pz
Vector 44 Occ=2.000000D+00 E=-4.710587D-01
MO Center= 8.0D-01, 1.7D+00, 3.1D+00, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
532 0.145392 19 O s 531 -0.134723 19 O pz
561 0.132268 20 O s 500 0.130194 18 C px
560 0.119527 20 O pz 499 -0.115544 18 C s
535 -0.110832 19 O pz 557 0.110479 20 O s
528 0.108935 19 O s 530 0.097703 19 O py
Vector 45 Occ=2.000000D+00 E=-4.570455D-01
MO Center= 1.0D+00, 1.4D+00, 2.1D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
471 0.116122 17 C px 812 0.108336 44 H s
354 0.102764 13 C s 772 0.093758 40 H s
502 0.086535 18 C pz 559 0.085384 20 O py
299 -0.082953 11 C pz 467 0.081958 17 C px
811 0.081399 44 H s 325 -0.079552 12 C s
Vector 46 Occ=2.000000D+00 E=-4.537834D-01
MO Center= -6.1D-01, -7.0D-01, -1.8D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.109787 7 C px 152 0.099823 6 C px
692 -0.092197 32 H s 722 -0.085786 35 H s
212 -0.085257 8 C pz 153 -0.083382 6 C py
267 -0.078944 10 C s 177 0.078340 7 C px
712 0.078560 34 H s 762 0.077834 39 H s
Vector 47 Occ=2.000000D+00 E=-4.488705D-01
MO Center= -7.5D-01, -9.3D-01, -1.9D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.092991 5 C px 354 -0.084853 13 C s
66 -0.082724 3 C py 682 0.082900 31 H s
672 -0.082467 30 H s 210 -0.078587 8 C px
125 -0.075960 5 C pz 154 -0.074226 6 C pz
183 0.072553 7 C pz 732 -0.069210 36 H s
Vector 48 Occ=2.000000D+00 E=-4.417726D-01
MO Center= -9.9D-01, -1.6D+00, -2.4D+00, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -0.105066 5 C pz 38 0.101944 2 C pz
9 0.099050 1 C pz 96 -0.095729 4 C pz
682 0.090784 31 H s 153 0.087052 6 C py
602 0.083183 23 H s 612 -0.083305 24 H s
299 -0.077689 11 C pz 212 -0.075553 8 C pz
Vector 49 Occ=2.000000D+00 E=-4.369210D-01
MO Center= 6.2D-01, 1.6D+00, 2.9D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
560 -0.160222 20 O pz 502 0.147404 18 C pz
561 -0.142412 20 O s 530 0.136176 19 O py
564 -0.121542 20 O pz 532 0.117230 19 O s
556 -0.114061 20 O pz 557 -0.111116 20 O s
498 0.106282 18 C pz 534 0.106631 19 O py
Vector 50 Occ=2.000000D+00 E=-4.282861D-01
MO Center= 9.3D-01, 2.1D+00, 3.5D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
560 0.169431 20 O pz 501 0.145285 18 C py
529 0.136608 19 O px 564 0.130890 20 O pz
556 0.119544 20 O pz 532 -0.110441 19 O s
533 0.110512 19 O px 561 0.109004 20 O s
497 0.102656 18 C py 357 0.100036 13 C pz
Vector 51 Occ=2.000000D+00 E=-4.246396D-01
MO Center= -5.1D-01, -1.2D+00, -1.3D+00, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 0.108228 12 C px 386 -0.106433 14 C pz
413 0.103128 15 C px 8 0.101458 1 C py
782 0.089966 41 H s 582 -0.089387 21 H s
94 0.085105 4 C px 792 -0.079447 42 H s
36 -0.075744 2 C px 66 -0.075898 3 C py
Vector 52 Occ=2.000000D+00 E=-4.192556D-01
MO Center= 3.2D-02, -2.5D-01, -2.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
386 0.141274 14 C pz 299 0.136115 11 C pz
326 -0.108075 12 C px 413 -0.106282 15 C px
8 0.102232 1 C py 382 0.098734 14 C pz
295 0.094744 11 C pz 792 0.092665 42 H s
582 -0.090927 21 H s 390 0.090429 14 C pz
Vector 53 Occ=2.000000D+00 E=-4.096929D-01
MO Center= -1.0D+00, -1.7D+00, -2.3D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.110036 1 C px 95 0.098989 4 C py
65 -0.097263 3 C px 124 -0.092124 5 C py
592 -0.088884 22 H s 240 -0.086109 9 C py
3 0.077041 1 C px 37 -0.072413 2 C py
11 0.069559 1 C px 269 -0.068870 10 C py
Vector 54 Occ=2.000000D+00 E=-4.072058D-01
MO Center= 6.8D-01, 1.0D+00, 1.6D+00, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
443 0.132246 16 O py 500 -0.124545 18 C px
478 0.120747 17 C s 447 0.118483 16 O py
530 -0.104299 19 O py 558 -0.101259 20 O px
439 0.090839 16 O py 534 -0.090019 19 O py
562 -0.090040 20 O px 496 -0.085682 18 C px
Vector 55 Occ=2.000000D+00 E=-4.044594D-01
MO Center= -1.1D+00, -1.9D+00, -2.1D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.119873 1 C pz 67 -0.102478 3 C pz
602 0.099755 23 H s 37 0.089357 2 C py
5 0.084997 1 C pz 632 -0.081388 26 H s
13 0.078112 1 C pz 95 -0.074516 4 C py
183 -0.074398 7 C pz 672 0.073822 30 H s
Vector 56 Occ=2.000000D+00 E=-3.959409D-01
MO Center= 5.1D-01, 5.5D-01, 1.1D+00, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 0.163272 16 O px 446 0.144459 16 O px
438 0.113185 16 O px 559 -0.104555 20 O py
356 -0.099468 13 C py 563 -0.092749 20 O py
297 0.085488 11 C px 445 0.085664 16 O s
501 -0.081038 18 C py 415 -0.078977 15 C pz
Vector 57 Occ=2.000000D+00 E=-3.898925D-01
MO Center= -1.5D-01, -2.3D-01, -6.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 -0.108764 9 C px 181 0.099489 7 C px
211 -0.088603 8 C py 442 0.084398 16 O px
443 -0.082691 16 O py 447 -0.078257 16 O py
752 0.078070 38 H s 123 -0.077273 5 C px
185 0.076884 7 C px 235 -0.076414 9 C px
Vector 58 Occ=2.000000D+00 E=-3.812383D-01
MO Center= -1.1D+00, -1.9D+00, -2.7D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 -0.124892 9 C py 37 0.118575 2 C py
211 0.110809 8 C py 692 -0.109260 32 H s
153 -0.106898 6 C py 7 -0.092157 1 C px
36 0.087277 2 C px 236 -0.085235 9 C py
210 -0.084153 8 C px 8 -0.082994 1 C py
Vector 59 Occ=2.000000D+00 E=-3.708406D-01
MO Center= -1.0D+00, -1.3D+00, -1.8D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.113806 9 C pz 154 0.103904 6 C pz
9 -0.101628 1 C pz 67 0.095149 3 C pz
762 -0.094444 39 H s 602 -0.092675 23 H s
123 -0.090384 5 C px 125 -0.086987 5 C pz
592 0.082804 22 H s 237 0.080301 9 C pz
Vector 60 Occ=2.000000D+00 E=-3.645006D-01
MO Center= 7.4D-02, -2.1D-01, -1.9D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 0.101413 16 O px 812 -0.100991 44 H s
446 0.089382 16 O px 357 -0.082362 13 C pz
152 -0.081770 6 C px 94 0.079139 4 C px
8 -0.074510 1 C py 582 0.072769 21 H s
472 -0.072394 17 C py 822 0.072071 45 H s
Vector 61 Occ=2.000000D+00 E=-3.566469D-01
MO Center= -2.3D-01, -6.2D-01, -7.5D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.117281 2 C s 442 0.114164 16 O px
446 0.103763 16 O px 101 -0.097995 4 C s
239 0.091324 9 C px 268 -0.087757 10 C px
752 -0.087626 38 H s 445 0.086568 16 O s
472 -0.082847 17 C py 812 -0.080867 44 H s
Vector 62 Occ=2.000000D+00 E=-3.472358D-01
MO Center= -3.9D-01, -8.7D-01, -1.2D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
443 0.130605 16 O py 447 0.121199 16 O py
36 -0.095891 2 C px 7 0.094605 1 C px
712 0.093746 34 H s 182 -0.092419 7 C py
439 0.089780 16 O py 269 -0.086666 10 C py
95 -0.077175 4 C py 43 -0.076779 2 C s
Vector 63 Occ=2.000000D+00 E=-3.430212D-01
MO Center= -5.9D-01, -8.8D-01, -1.7D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 -0.149512 10 C pz 241 0.135932 9 C pz
415 0.105202 15 C pz 96 0.102002 4 C pz
266 -0.102184 10 C pz 652 -0.095567 28 H s
237 0.094069 9 C pz 245 0.092085 9 C pz
239 0.087831 9 C px 386 -0.083418 14 C pz
Vector 64 Occ=2.000000D+00 E=-3.400120D-01
MO Center= -6.3D-01, -1.5D+00, -1.6D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.125900 2 C pz 442 0.118406 16 O px
612 -0.112344 24 H s 446 0.109276 16 O px
9 -0.102906 1 C pz 602 -0.094381 23 H s
42 0.092869 2 C pz 34 0.088358 2 C pz
438 0.082244 16 O px 611 -0.082403 24 H s
Vector 65 Occ=2.000000D+00 E=-3.329374D-01
MO Center= -6.4D-02, -6.0D-01, -6.3D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.106334 2 C pz 355 0.106801 13 C px
478 -0.098223 17 C s 442 -0.097567 16 O px
612 -0.095092 24 H s 443 -0.090367 16 O py
268 -0.089319 10 C px 359 0.088404 13 C px
446 -0.088759 16 O px 384 -0.088316 14 C px
Vector 66 Occ=2.000000D+00 E=-3.294794D-01
MO Center= -4.9D-01, -1.2D+00, -1.4D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
443 0.142097 16 O py 447 0.133913 16 O py
211 -0.114592 8 C py 240 0.104105 9 C py
439 0.097751 16 O py 622 0.092432 25 H s
36 0.089588 2 C px 215 -0.082351 8 C py
65 -0.077746 3 C px 207 -0.077774 8 C py
Vector 67 Occ=2.000000D+00 E=-3.267797D-01
MO Center= -4.3D-01, -7.7D-01, -1.4D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
443 0.118238 16 O py 732 0.111804 36 H s
447 0.110595 16 O py 65 0.107392 3 C px
210 0.106428 8 C px 94 -0.103100 4 C px
752 0.099225 38 H s 239 -0.089198 9 C px
478 0.087360 17 C s 214 0.085382 8 C px
Vector 68 Occ=2.000000D+00 E=-3.255985D-01
MO Center= -1.6D+00, -3.0D+00, -3.5D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
622 -0.125568 25 H s 37 0.118977 2 C py
642 -0.116149 27 H s 66 -0.115290 3 C py
742 0.098622 37 H s 154 0.095533 6 C pz
36 -0.091757 2 C px 621 -0.091336 25 H s
65 0.084713 3 C px 641 -0.083694 27 H s
Vector 69 Occ=2.000000D+00 E=-3.200725D-01
MO Center= -1.1D+00, -1.3D+00, -3.4D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 -0.154580 6 C px 702 -0.151253 33 H s
123 0.144136 5 C px 672 -0.139059 30 H s
722 -0.129476 35 H s 181 0.125878 7 C px
156 -0.122504 6 C px 148 -0.109505 6 C px
127 0.108778 5 C px 701 -0.108439 33 H s
Vector 70 Occ=2.000000D+00 E=-3.078044D-01
MO Center= -1.2D+00, -1.8D+00, -3.7D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.157477 5 C pz 652 0.143013 28 H s
154 -0.141625 6 C pz 96 -0.133547 4 C pz
183 0.125661 7 C pz 129 0.119725 5 C pz
212 -0.117466 8 C pz 67 0.113375 3 C pz
632 0.112834 26 H s 100 -0.109302 4 C pz
Vector 71 Occ=2.000000D+00 E=-3.031687D-01
MO Center= -1.4D+00, -2.0D+00, -3.7D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 -0.156778 4 C py 124 0.151146 5 C py
66 0.147850 3 C py 153 -0.131963 6 C py
37 -0.130662 2 C py 682 0.122863 31 H s
692 -0.116241 32 H s 70 0.111662 3 C py
99 -0.110423 4 C py 128 0.108719 5 C py
Vector 72 Occ=2.000000D+00 E=-2.832260D-01
MO Center= 9.9D-01, 3.1D+00, 5.8D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
559 -0.211380 20 O py 530 0.208360 19 O py
558 -0.209056 20 O px 563 -0.201614 20 O py
562 -0.199068 20 O px 534 0.197585 19 O py
529 0.177402 19 O px 478 0.175771 17 C s
533 0.169386 19 O px 555 -0.146028 20 O py
Vector 73 Occ=2.000000D+00 E=-2.689721D-01
MO Center= 1.0D+00, 3.2D+00, 5.4D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
531 0.275672 19 O pz 535 0.254674 19 O pz
558 0.193678 20 O px 527 0.192557 19 O pz
562 0.191154 20 O px 559 -0.182042 20 O py
533 -0.172436 19 O px 563 -0.164785 20 O py
529 -0.163461 19 O px 554 0.134387 20 O px
Vector 74 Occ=2.000000D+00 E=-2.631404D-01
MO Center= 1.2D+00, 2.7D+00, 4.9D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
558 0.174859 20 O px 562 0.169567 20 O px
529 0.165527 19 O px 533 0.147796 19 O px
471 0.140159 17 C px 563 -0.134785 20 O py
559 -0.127485 20 O py 535 -0.122797 19 O pz
554 0.122847 20 O px 560 -0.121602 20 O pz
Vector 75 Occ=2.000000D+00 E=-2.618292D-01
MO Center= 1.1D+00, 1.8D+00, 2.1D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 0.168582 11 C py 385 -0.166240 14 C py
327 0.147945 12 C py 302 0.146798 11 C py
389 -0.146333 14 C py 414 -0.143926 15 C py
331 0.130358 12 C py 418 -0.119693 15 C py
294 0.111716 11 C py 559 0.110399 20 O py
Vector 76 Occ=2.000000D+00 E=-2.218059D-01
MO Center= 1.3D+00, 1.8D+00, 2.2D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
443 0.173482 16 O py 447 0.172957 16 O py
269 0.167138 10 C py 273 0.154051 10 C py
356 -0.142432 13 C py 360 -0.136776 13 C py
446 -0.125763 16 O px 439 0.119402 16 O py
442 -0.118761 16 O px 327 -0.117870 12 C py
Vector 77 Occ=0.000000D+00 E=-1.915921D-02
MO Center= 1.1D+00, 1.7D+00, 1.5D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
478 0.487035 17 C s 422 -0.425050 15 C py
335 -0.410315 12 C py 306 0.352089 11 C py
393 0.339378 14 C py 334 0.328164 12 C px
331 -0.284043 12 C py 418 -0.285265 15 C py
305 -0.276354 11 C px 754 -0.256006 38 H s
Vector 78 Occ=0.000000D+00 E=-8.167249D-03
MO Center= -3.0D-01, 2.6D-01, -1.8D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.946456 1 C s 478 1.263494 17 C s
754 -0.886486 38 H s 130 0.872511 5 C s
363 -0.842635 13 C px 307 -0.814315 11 C pz
247 -0.740405 9 C px 744 -0.743977 37 H s
101 0.733770 4 C s 43 0.724768 2 C s
Vector 79 Occ=0.000000D+00 E=-6.056054D-03
MO Center= -6.4D-01, -2.3D+00, -1.8D+00, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.513719 1 C s 43 1.040914 2 C s
744 -0.845939 37 H s 604 -0.766905 23 H s
130 0.748063 5 C s 624 -0.646494 25 H s
162 0.636609 6 C pz 101 0.616026 4 C s
594 -0.594150 22 H s 584 -0.580820 21 H s
Vector 80 Occ=0.000000D+00 E=-2.181447D-03
MO Center= 1.2D+00, 4.1D-01, 1.9D+00, r^2= 4.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
478 3.006757 17 C s 814 -1.457306 44 H s
14 -1.331992 1 C s 784 -1.317647 41 H s
394 1.234147 14 C pz 824 -1.034656 45 H s
278 0.981665 10 C pz 276 0.963523 10 C px
334 0.955416 12 C px 507 -0.922438 18 C s
Vector 81 Occ=0.000000D+00 E= 1.051400D-03
MO Center= -8.3D-01, -1.1D+00, -3.9D+00, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
684 1.995286 31 H s 14 1.615266 1 C s
774 1.341446 40 H s 43 -1.240060 2 C s
132 -1.151062 5 C py 307 1.077423 11 C pz
74 -1.031738 3 C py 604 -0.960613 23 H s
72 -0.955353 3 C s 191 0.954968 7 C pz
Vector 82 Occ=0.000000D+00 E= 5.470726D-03
MO Center= -1.6D+00, -1.5D+00, -2.5D+00, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
674 1.256572 30 H s 754 1.170328 38 H s
74 -0.957613 3 C py 804 0.942101 43 H s
103 -0.855301 4 C py 634 0.851551 26 H s
694 0.791298 32 H s 624 -0.774634 25 H s
45 -0.764900 2 C py 247 0.760288 9 C px
Vector 83 Occ=0.000000D+00 E= 6.682158D-03
MO Center= 1.9D-01, -9.6D-01, -2.4D-01, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
814 2.151706 44 H s 479 -1.237280 17 C px
43 -1.170922 2 C s 744 -1.095085 37 H s
734 -1.016829 36 H s 307 -0.918576 11 C pz
774 -0.918060 40 H s 14 -0.811613 1 C s
159 0.795116 6 C s 218 0.779933 8 C px
Vector 84 Occ=0.000000D+00 E= 1.152250D-02
MO Center= 6.4D-01, 1.2D-01, -4.7D-01, r^2= 4.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.995291 1 C s 43 -2.608664 2 C s
784 -2.430494 41 H s 794 1.883277 42 H s
334 1.513634 12 C px 188 -1.437825 7 C s
774 -1.382375 40 H s 394 -1.247666 14 C pz
654 1.159995 28 H s 217 -1.132079 8 C s
Vector 85 Occ=0.000000D+00 E= 1.619901D-02
MO Center= 7.6D-02, -6.5D-01, 7.3D-01, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.452959 1 C s 814 2.453604 44 H s
43 -2.429155 2 C s 188 -2.382918 7 C s
794 -1.778062 42 H s 217 -1.650799 8 C s
584 -1.339830 21 H s 479 -1.321871 17 C px
101 1.195598 4 C s 774 -1.174864 40 H s
Vector 86 Occ=0.000000D+00 E= 2.094963D-02
MO Center= -4.4D-01, -8.1D-01, -7.6D-01, r^2= 5.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
478 3.233095 17 C s 507 -2.235564 18 C s
43 2.135187 2 C s 824 -1.583139 45 H s
784 -1.531669 41 H s 479 -1.512557 17 C px
14 -1.454532 1 C s 814 1.410281 44 H s
584 1.304053 21 H s 754 1.253637 38 H s
Vector 87 Occ=0.000000D+00 E= 2.248639D-02
MO Center= -7.3D-01, -1.4D+00, -1.4D+00, r^2= 4.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.327827 1 C s 43 -2.657333 2 C s
478 2.168268 17 C s 784 2.008267 41 H s
72 -1.726575 3 C s 614 1.588377 24 H s
824 -1.560324 45 H s 334 -1.494120 12 C px
804 1.491906 43 H s 684 -1.306725 31 H s
Vector 88 Occ=0.000000D+00 E= 2.799322D-02
MO Center= -1.2D-01, -2.2D-01, 3.4D-01, r^2= 4.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
478 4.962725 17 C s 507 -3.009834 18 C s
824 -1.907093 45 H s 774 1.554656 40 H s
624 -1.460580 25 H s 674 -1.404661 30 H s
694 -1.385266 32 H s 794 1.348170 42 H s
804 1.288258 43 H s 161 1.265553 6 C py
Vector 89 Occ=0.000000D+00 E= 3.100699D-02
MO Center= 2.7D-01, 6.1D-01, 2.1D+00, r^2= 4.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
478 6.940987 17 C s 507 -3.539426 18 C s
794 2.130163 42 H s 824 -1.616054 45 H s
804 -1.597667 43 H s 509 1.347108 18 C py
614 -1.353581 24 H s 479 -1.324971 17 C px
508 -1.278228 18 C px 714 1.267185 34 H s
Vector 90 Occ=0.000000D+00 E= 3.311509D-02
MO Center= -7.6D-01, -1.2D+00, -2.5D+00, r^2= 4.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
684 3.055692 31 H s 784 2.081532 41 H s
14 -1.949969 1 C s 734 -1.926037 36 H s
754 -1.877791 38 H s 604 1.862255 23 H s
654 1.750431 28 H s 674 -1.716181 30 H s
132 -1.699713 5 C py 804 1.667285 43 H s
Vector 91 Occ=0.000000D+00 E= 3.644945D-02
MO Center= 4.3D-01, 5.8D-02, 2.2D-01, r^2= 4.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.905643 2 C s 14 -3.955303 1 C s
101 -3.227008 4 C s 188 2.663108 7 C s
774 -2.511037 40 H s 734 2.060871 36 H s
217 1.997447 8 C s 754 1.752335 38 H s
220 1.470049 8 C pz 246 -1.443438 9 C s
Vector 92 Occ=0.000000D+00 E= 3.932998D-02
MO Center= -4.7D-01, -8.9D-01, -1.7D+00, r^2= 3.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
724 3.215702 35 H s 714 -3.109539 34 H s
704 3.055016 33 H s 43 2.981065 2 C s
189 2.574483 7 C px 694 -2.499351 32 H s
101 -2.426688 4 C s 744 -2.234052 37 H s
160 -2.134772 6 C px 161 2.056715 6 C py
Vector 93 Occ=0.000000D+00 E= 4.126547D-02
MO Center= -9.1D-01, -1.0D+00, -1.7D+00, r^2= 4.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
764 3.456616 39 H s 249 2.616230 9 C pz
734 -2.365731 36 H s 478 -2.272927 17 C s
584 -2.189333 21 H s 674 -2.171966 30 H s
188 1.860371 7 C s 219 1.831387 8 C py
246 -1.827971 9 C s 654 1.798310 28 H s
Vector 94 Occ=0.000000D+00 E= 4.447953D-02
MO Center= -5.1D-01, -9.5D-01, 3.0D-01, r^2= 5.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
478 5.673531 17 C s 507 -3.025483 18 C s
614 2.341775 24 H s 14 2.071550 1 C s
188 -1.942913 7 C s 479 -1.889426 17 C px
664 -1.732311 29 H s 43 -1.712357 2 C s
584 1.631621 21 H s 634 1.634137 26 H s
Vector 95 Occ=0.000000D+00 E= 5.126745D-02
MO Center= -3.2D-01, -5.1D-01, -3.5D-01, r^2= 5.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.101689 2 C s 654 3.185993 28 H s
478 -2.931313 17 C s 101 -2.713293 4 C s
804 -2.719771 43 H s 365 2.647615 13 C pz
307 2.372762 11 C pz 14 -2.323765 1 C s
694 -2.224620 32 H s 188 2.128276 7 C s
Vector 96 Occ=0.000000D+00 E= 5.339817D-02
MO Center= -4.6D-01, -7.6D-01, -4.6D-01, r^2= 4.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.261738 2 C s 714 3.900287 34 H s
754 2.865090 38 H s 724 -2.697796 35 H s
478 2.177033 17 C s 744 -2.010801 37 H s
190 1.998840 7 C py 14 -1.982821 1 C s
247 1.971790 9 C px 189 -1.867519 7 C px
Vector 97 Occ=0.000000D+00 E= 5.539537D-02
MO Center= -5.1D-01, -1.1D+00, -1.6D+00, r^2= 5.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
644 -2.704710 27 H s 784 2.711806 41 H s
478 2.589310 17 C s 614 2.379348 24 H s
734 -2.324820 36 H s 624 -2.243230 25 H s
744 2.177748 37 H s 507 -2.157464 18 C s
72 1.885916 3 C s 694 1.860050 32 H s
Vector 98 Occ=0.000000D+00 E= 6.057043D-02
MO Center= -3.7D-02, -1.1D+00, -6.1D-01, r^2= 4.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
744 4.167829 37 H s 764 3.425482 39 H s
220 -3.250204 8 C pz 734 -3.043085 36 H s
614 -2.800699 24 H s 664 2.731102 29 H s
604 -2.248715 23 H s 43 2.143922 2 C s
101 -2.010083 4 C s 365 2.015652 13 C pz
Vector 99 Occ=0.000000D+00 E= 6.371277D-02
MO Center= -8.0D-01, -2.5D+00, -2.0D+00, r^2= 5.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.631178 2 C s 101 -4.966512 4 C s
74 4.386417 3 C py 478 -3.830171 17 C s
14 3.473721 1 C s 624 -3.387379 25 H s
584 2.980904 21 H s 594 -2.856460 22 H s
704 2.867910 33 H s 684 -2.552629 31 H s
Vector 100 Occ=0.000000D+00 E= 6.461830D-02
MO Center= -1.2D+00, -1.6D+00, -1.7D+00, r^2= 4.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
684 4.894002 31 H s 478 -4.023399 17 C s
634 3.942156 26 H s 14 3.618059 1 C s
604 -3.607388 23 H s 674 -3.497962 30 H s
72 -2.815374 3 C s 133 2.818106 5 C pz
794 -2.671044 42 H s 754 2.559618 38 H s
Vector 101 Occ=0.000000D+00 E= 7.003043D-02
MO Center= -3.3D-01, -6.9D-01, 4.4D-02, r^2= 5.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.543012 2 C s 478 4.097797 17 C s
394 3.119401 14 C pz 101 -3.099924 4 C s
634 -3.099608 26 H s 507 -3.033757 18 C s
824 2.620086 45 H s 614 -2.603867 24 H s
684 -2.553463 31 H s 794 -2.561103 42 H s
Vector 102 Occ=0.000000D+00 E= 7.358827D-02
MO Center= -2.9D-01, 1.1D-01, 1.9D-02, r^2= 5.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
478 6.154508 17 C s 101 -4.791011 4 C s
43 4.582882 2 C s 774 -4.222913 40 H s
72 -4.167415 3 C s 14 3.783595 1 C s
764 3.774406 39 H s 74 3.509936 3 C py
584 3.364954 21 H s 307 -2.808131 11 C pz
Vector 103 Occ=0.000000D+00 E= 7.501712D-02
MO Center= -7.2D-01, -1.6D+00, -2.0D+00, r^2= 4.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
704 5.130900 33 H s 160 -2.993412 6 C px
634 -2.982927 26 H s 604 2.916841 23 H s
744 2.821787 37 H s 734 -2.509057 36 H s
674 2.151837 30 H s 43 -2.094780 2 C s
103 -2.063294 4 C py 190 -1.938285 7 C py
Vector 104 Occ=0.000000D+00 E= 7.793492D-02
MO Center= 9.0D-01, 9.6D-01, 1.8D+00, r^2= 4.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
478 3.421099 17 C s 774 2.730696 40 H s
744 2.674257 37 H s 734 -2.613503 36 H s
664 2.587787 29 H s 101 -2.533999 4 C s
43 2.362807 2 C s 674 2.206601 30 H s
188 1.986180 7 C s 624 -1.951459 25 H s
Vector 105 Occ=0.000000D+00 E= 8.208364D-02
MO Center= 6.5D-01, 3.5D-01, 4.7D-01, r^2= 4.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
794 5.600019 42 H s 774 5.339205 40 H s
804 -5.206396 43 H s 43 4.640497 2 C s
101 -3.903383 4 C s 764 -3.659545 39 H s
784 -3.619238 41 H s 421 -3.556493 15 C px
334 3.440031 12 C px 307 3.280585 11 C pz
Vector 106 Occ=0.000000D+00 E= 8.356773D-02
MO Center= -1.9D-01, -1.0D+00, -3.3D-01, r^2= 5.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
664 4.877484 29 H s 624 -3.173326 25 H s
654 -3.015381 28 H s 394 2.998726 14 C pz
634 2.917540 26 H s 804 2.758521 43 H s
714 -2.512487 34 H s 704 -2.414917 33 H s
594 -2.344085 22 H s 794 -2.253894 42 H s
Vector 107 Occ=0.000000D+00 E= 8.932595D-02
MO Center= -8.2D-02, 5.8D-01, 4.2D-02, r^2= 4.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.907958 2 C s 101 -5.202765 4 C s
74 5.157996 3 C py 478 -4.437799 17 C s
14 4.222005 1 C s 694 3.917025 32 H s
45 3.322945 2 C py 674 -3.319055 30 H s
159 -3.004408 6 C s 72 -2.644436 3 C s
Vector 108 Occ=0.000000D+00 E= 9.086818D-02
MO Center= -5.6D-01, -7.3D-02, 1.7D-01, r^2= 4.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
507 -6.356207 18 C s 478 6.085270 17 C s
754 5.135597 38 H s 724 -4.130768 35 H s
247 3.096678 9 C px 45 -2.838049 2 C py
220 -2.619911 8 C pz 190 2.575379 7 C py
634 2.578986 26 H s 103 -2.408932 4 C py
Vector 109 Occ=0.000000D+00 E= 9.562891D-02
MO Center= -3.3D-01, -2.0D-01, -9.0D-02, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
804 6.610953 43 H s 421 4.305456 15 C px
724 3.560071 35 H s 277 -3.505080 10 C py
188 -3.385011 7 C s 422 3.278446 15 C py
307 3.157655 11 C pz 278 -3.110169 10 C pz
43 -3.091061 2 C s 219 -3.104206 8 C py
Vector 110 Occ=0.000000D+00 E= 9.903750D-02
MO Center= -8.8D-01, -8.7D-01, -2.2D+00, r^2= 4.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.880862 2 C s 478 -7.450334 17 C s
14 -6.499758 1 C s 507 6.361950 18 C s
694 6.092905 32 H s 162 -5.704081 6 C pz
764 -5.665567 39 H s 101 -5.459570 4 C s
774 5.080051 40 H s 104 -4.574723 4 C pz
Vector 111 Occ=0.000000D+00 E= 1.019166D-01
MO Center= -9.1D-01, -6.9D-01, -1.2D+00, r^2= 4.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.651965 2 C s 478 -5.460841 17 C s
74 5.406910 3 C py 101 -4.976116 4 C s
507 4.989320 18 C s 674 4.895070 30 H s
724 -4.691100 35 H s 644 -4.588398 27 H s
714 4.534148 34 H s 804 4.018376 43 H s
Vector 112 Occ=0.000000D+00 E= 1.026881D-01
MO Center= -1.0D+00, -1.7D+00, -2.6D+00, r^2= 3.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
634 7.959147 26 H s 654 5.835335 28 H s
684 -5.619231 31 H s 133 -4.959490 5 C pz
704 4.593145 33 H s 664 -4.221826 29 H s
764 -4.241283 39 H s 104 4.133898 4 C pz
604 -3.958080 23 H s 644 -3.841566 27 H s
Vector 113 Occ=0.000000D+00 E= 1.060580D-01
MO Center= -2.1D-01, -1.4D+00, -7.7D-01, r^2= 4.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.553907 4 C s 634 -6.358203 26 H s
72 6.062263 3 C s 507 5.272011 18 C s
714 5.251181 34 H s 14 -3.944795 1 C s
734 -3.678342 36 H s 45 -3.442455 2 C py
421 -3.331017 15 C px 218 3.129232 8 C px
Vector 114 Occ=0.000000D+00 E= 1.090741D-01
MO Center= -9.7D-02, -5.7D-01, -5.2D-01, r^2= 5.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
507 -13.026202 18 C s 478 12.341256 17 C s
14 -6.606375 1 C s 43 6.036684 2 C s
191 -5.739068 7 C pz 479 -4.762248 17 C px
188 4.303449 7 C s 365 -4.086707 13 C pz
217 3.596087 8 C s 814 3.232990 44 H s
Vector 115 Occ=0.000000D+00 E= 1.123760D-01
MO Center= 1.1D-01, -9.3D-01, -1.8D+00, r^2= 4.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.520798 1 C s 160 5.918339 6 C px
704 -5.604112 33 H s 132 5.407020 5 C py
188 -5.387631 7 C s 162 5.048079 6 C pz
507 -4.834038 18 C s 478 4.694120 17 C s
103 4.378654 4 C py 219 -4.355181 8 C py
Vector 116 Occ=0.000000D+00 E= 1.169842D-01
MO Center= -1.3D+00, -1.3D+00, -3.3D+00, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
478 5.953452 17 C s 191 5.404181 7 C pz
507 -5.352130 18 C s 684 3.936906 31 H s
133 3.621140 5 C pz 14 3.561069 1 C s
694 3.233705 32 H s 72 -2.988645 3 C s
45 2.876305 2 C py 422 -2.696285 15 C py
Vector 117 Occ=0.000000D+00 E= 1.180754D-01
MO Center= 4.6D-01, 4.7D-01, 3.4D-01, r^2= 4.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
478 7.624289 17 C s 43 7.461949 2 C s
74 6.430353 3 C py 394 6.347439 14 C pz
794 -5.370436 42 H s 684 -5.272172 31 H s
101 -4.373719 4 C s 248 4.210709 9 C py
133 -3.943625 5 C pz 132 3.685784 5 C py
Vector 118 Occ=0.000000D+00 E= 1.203142D-01
MO Center= 2.6D-01, 2.9D-01, -2.0D-01, r^2= 4.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.561775 1 C s 132 4.784025 5 C py
189 -4.652533 7 C px 478 -4.280710 17 C s
724 -4.191072 35 H s 278 -4.082838 10 C pz
814 3.593744 44 H s 784 3.476741 41 H s
394 -3.309701 14 C pz 160 3.166476 6 C px
Vector 119 Occ=0.000000D+00 E= 1.224621D-01
MO Center= -1.6D+00, -2.7D+00, -2.6D+00, r^2= 4.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.425321 1 C s 634 5.325650 26 H s
219 -4.217443 8 C py 478 -4.045870 17 C s
654 3.969841 28 H s 507 3.744243 18 C s
104 3.376318 4 C pz 594 -2.979025 22 H s
246 2.844475 9 C s 248 -2.790600 9 C py
Vector 120 Occ=0.000000D+00 E= 1.245012D-01
MO Center= -9.3D-01, -2.1D+00, -2.7D+00, r^2= 5.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
507 10.330878 18 C s 478 -7.465402 17 C s
674 3.978998 30 H s 764 3.543793 39 H s
191 -3.324199 7 C pz 334 -3.229867 12 C px
784 3.118764 41 H s 480 -2.946516 17 C py
584 -2.891687 21 H s 824 -2.790479 45 H s
Vector 121 Occ=0.000000D+00 E= 1.252316D-01
MO Center= 8.0D-02, -4.4D-01, -1.1D+00, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.663786 1 C s 794 4.742039 42 H s
72 -4.353320 3 C s 754 4.030394 38 H s
664 3.121323 29 H s 217 -3.104650 8 C s
394 -3.065594 14 C pz 45 3.046216 2 C py
188 -2.984331 7 C s 784 -2.835956 41 H s
Vector 122 Occ=0.000000D+00 E= 1.270613D-01
MO Center= -4.5D-01, -1.7D+00, -1.7D+00, r^2= 5.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 5.462749 8 C py 43 5.031155 2 C s
334 4.878833 12 C px 784 -4.717105 41 H s
507 -4.306021 18 C s 634 -3.774042 26 H s
277 3.750538 10 C py 278 3.700714 10 C pz
794 3.613498 42 H s 16 -3.447397 1 C py
Vector 123 Occ=0.000000D+00 E= 1.317722D-01
MO Center= 5.5D-01, 4.1D-01, 8.0D-01, r^2= 3.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
478 12.202615 17 C s 507 -10.961667 18 C s
480 3.735197 17 C py 794 -3.742699 42 H s
804 3.318400 43 H s 634 3.166509 26 H s
394 3.115423 14 C pz 508 -2.916897 18 C px
784 2.695847 41 H s 824 2.262375 45 H s
Vector 124 Occ=0.000000D+00 E= 1.328843D-01
MO Center= -6.4D-02, -8.3D-01, -1.3D+00, r^2= 4.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
478 9.896129 17 C s 507 -5.662007 18 C s
634 -4.395369 26 H s 604 4.259453 23 H s
394 4.020710 14 C pz 684 3.936823 31 H s
44 3.431314 2 C px 45 3.418996 2 C py
132 -3.419360 5 C py 17 -3.337352 1 C pz
Vector 125 Occ=0.000000D+00 E= 1.348872D-01
MO Center= 5.7D-01, 6.3D-01, 1.0D+00, r^2= 3.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
478 17.371300 17 C s 507 -13.570893 18 C s
43 6.962444 2 C s 101 -5.618813 4 C s
479 -5.320190 17 C px 74 3.751736 3 C py
217 3.551307 8 C s 508 -3.436967 18 C px
133 -3.228399 5 C pz 162 -3.213395 6 C pz
Vector 126 Occ=0.000000D+00 E= 1.376488D-01
MO Center= -4.7D-02, -6.0D-01, 3.9D-01, r^2= 4.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
794 6.777633 42 H s 507 -6.615318 18 C s
365 6.115080 13 C pz 724 -5.417052 35 H s
481 5.252416 17 C pz 189 -5.056652 7 C px
754 4.799399 38 H s 219 -4.659346 8 C py
14 -4.448598 1 C s 654 -4.365344 28 H s
Vector 127 Occ=0.000000D+00 E= 1.384229D-01
MO Center= -2.9D-01, -3.1D-01, -9.8D-01, r^2= 4.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
478 7.341491 17 C s 507 -6.598762 18 C s
74 5.069554 3 C py 277 4.982569 10 C py
246 -3.753397 9 C s 624 3.652843 25 H s
247 3.508180 9 C px 217 3.351355 8 C s
278 3.326772 10 C pz 714 3.257780 34 H s
Vector 128 Occ=0.000000D+00 E= 1.392585D-01
MO Center= -3.7D-01, -5.6D-01, -7.4D-01, r^2= 4.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
478 11.034392 17 C s 14 7.073597 1 C s
507 -4.933262 18 C s 188 -4.845404 7 C s
365 -4.144927 13 C pz 804 4.080462 43 H s
249 -3.703257 9 C pz 594 -3.689761 22 H s
764 -3.622032 39 H s 276 -3.597590 10 C px
Vector 129 Occ=0.000000D+00 E= 1.430238D-01
MO Center= -3.8D-01, -9.9D-01, -1.5D+00, r^2= 4.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
507 10.942555 18 C s 478 -8.582121 17 C s
14 6.339045 1 C s 694 -4.662156 32 H s
614 4.349070 24 H s 479 3.580490 17 C px
74 3.380150 3 C py 191 -3.361022 7 C pz
133 -3.117913 5 C pz 335 -3.043806 12 C py
Vector 130 Occ=0.000000D+00 E= 1.447334D-01
MO Center= -4.0D-01, -4.2D-01, -1.3D+00, r^2= 3.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
478 8.591896 17 C s 734 -6.468974 36 H s
218 4.799827 8 C px 804 4.801228 43 H s
365 -4.717682 13 C pz 421 4.726134 15 C px
307 -4.639136 11 C pz 674 -4.630876 30 H s
131 -3.838532 5 C px 794 -3.514290 42 H s
Vector 131 Occ=0.000000D+00 E= 1.465187D-01
MO Center= -3.5D-01, -7.7D-01, -1.3D+00, r^2= 4.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
794 7.911648 42 H s 249 5.861931 9 C pz
14 5.457152 1 C s 714 5.442181 34 H s
220 -5.274798 8 C pz 664 -4.569837 29 H s
654 4.477987 28 H s 73 -4.368875 3 C px
744 4.290922 37 H s 507 -4.233204 18 C s
Vector 132 Occ=0.000000D+00 E= 1.477792D-01
MO Center= -8.0D-01, -2.2D+00, -2.1D+00, r^2= 4.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
478 8.741682 17 C s 507 -5.456319 18 C s
479 -4.521471 17 C px 624 -4.362964 25 H s
814 3.970767 44 H s 754 3.830935 38 H s
824 -3.800740 45 H s 43 -3.694741 2 C s
584 -3.599261 21 H s 14 3.429265 1 C s
Vector 133 Occ=0.000000D+00 E= 1.521059D-01
MO Center= -6.7D-01, -5.5D-01, -4.3D-01, r^2= 4.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
478 13.336955 17 C s 507 -12.915732 18 C s
43 -9.803795 2 C s 644 7.317332 27 H s
14 6.362095 1 C s 101 5.370578 4 C s
188 -4.936294 7 C s 694 4.296385 32 H s
73 4.012791 3 C px 75 3.749380 3 C pz
Vector 134 Occ=0.000000D+00 E= 1.528834D-01
MO Center= 3.6D-01, -1.2D+00, -4.5D-01, r^2= 3.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
714 -6.596717 34 H s 507 6.528663 18 C s
188 6.307751 7 C s 634 5.919692 26 H s
72 -5.380341 3 C s 217 4.206443 8 C s
101 -4.166876 4 C s 159 3.335639 6 C s
794 3.188362 42 H s 478 -3.045895 17 C s
Vector 135 Occ=0.000000D+00 E= 1.548429D-01
MO Center= -3.0D-02, -5.7D-01, -3.5D-01, r^2= 4.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.640670 2 C s 101 -7.719107 4 C s
74 7.183154 3 C py 794 7.086148 42 H s
159 -4.069858 6 C s 72 -3.487517 3 C s
724 3.350212 35 H s 604 -3.268651 23 H s
133 -3.182440 5 C pz 191 -3.168409 7 C pz
Vector 136 Occ=0.000000D+00 E= 1.556729D-01
MO Center= 1.2D-01, -1.0D+00, -1.7D+00, r^2= 3.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
634 8.544645 26 H s 14 -6.588429 1 C s
507 6.092942 18 C s 694 5.250149 32 H s
478 -4.975896 17 C s 684 4.682933 31 H s
744 4.545923 37 H s 45 -4.520936 2 C py
162 -4.432314 6 C pz 604 -4.320945 23 H s
Vector 137 Occ=0.000000D+00 E= 1.570231D-01
MO Center= -5.0D-02, -5.2D-01, -5.2D-01, r^2= 4.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.756661 1 C s 478 -9.811166 17 C s
43 -7.995585 2 C s 507 6.305267 18 C s
45 5.499275 2 C py 72 -5.273294 3 C s
754 -5.042943 38 H s 247 -5.004876 9 C px
724 4.197846 35 H s 365 3.742196 13 C pz
Vector 138 Occ=0.000000D+00 E= 1.608834D-01
MO Center= -8.2D-01, -1.9D+00, -2.4D+00, r^2= 4.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.639633 2 C s 101 -11.562207 4 C s
14 -7.536017 1 C s 188 6.527121 7 C s
764 6.081829 39 H s 694 -5.907277 32 H s
744 5.470493 37 H s 74 5.349795 3 C py
159 -4.740721 6 C s 161 4.752029 6 C py
Vector 139 Occ=0.000000D+00 E= 1.627563D-01
MO Center= -8.0D-04, -4.5D-01, -2.3D-01, r^2= 4.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
478 8.993610 17 C s 507 -7.236731 18 C s
794 6.500915 42 H s 14 -6.398768 1 C s
704 -6.186861 33 H s 824 -5.967507 45 H s
72 5.573160 3 C s 160 5.008069 6 C px
614 -4.577469 24 H s 133 4.407510 5 C pz
Vector 140 Occ=0.000000D+00 E= 1.637908D-01
MO Center= -5.0D-01, -9.8D-01, -1.4D+00, r^2= 4.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.004920 2 C s 14 -8.387622 1 C s
478 -7.836693 17 C s 507 7.601048 18 C s
774 -6.039803 40 H s 794 5.489027 42 H s
305 4.581626 11 C px 784 4.553957 41 H s
246 -4.414717 9 C s 217 4.383203 8 C s
Vector 141 Occ=0.000000D+00 E= 1.676218D-01
MO Center= -6.4D-02, -3.3D-01, -9.5D-01, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.286123 2 C s 644 5.268858 27 H s
674 -5.262923 30 H s 507 4.537386 18 C s
714 -4.334165 34 H s 634 4.299710 26 H s
734 4.259879 36 H s 784 -4.200045 41 H s
103 4.102426 4 C py 774 4.045149 40 H s
Vector 142 Occ=0.000000D+00 E= 1.686553D-01
MO Center= -8.2D-01, -3.7D-01, -6.1D-01, r^2= 3.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
804 -9.787656 43 H s 634 9.083628 26 H s
754 9.014640 38 H s 507 -7.306687 18 C s
421 -7.256925 15 C px 365 6.365020 13 C pz
764 -6.329221 39 H s 674 -6.000950 30 H s
249 -5.780043 9 C pz 278 5.753785 10 C pz
Vector 143 Occ=0.000000D+00 E= 1.719081D-01
MO Center= -1.8D+00, -2.1D+00, -2.2D+00, r^2= 3.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.305854 3 C s 478 10.282791 17 C s
14 -8.656732 1 C s 674 7.311784 30 H s
794 6.878262 42 H s 101 6.708316 4 C s
644 -6.682460 27 H s 162 6.099626 6 C pz
73 -6.034331 3 C px 104 5.688833 4 C pz
Vector 144 Occ=0.000000D+00 E= 1.740288D-01
MO Center= -2.4D-01, -1.0D+00, -6.6D-01, r^2= 4.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
478 12.039071 17 C s 43 11.047884 2 C s
101 -10.774549 4 C s 74 9.933147 3 C py
72 -7.938955 3 C s 14 6.776275 1 C s
394 -6.339883 14 C pz 634 5.947359 26 H s
188 5.393571 7 C s 664 -5.328492 29 H s
Vector 145 Occ=0.000000D+00 E= 1.772590D-01
MO Center= -8.2D-01, -1.3D+00, -1.3D+00, r^2= 4.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
478 10.214380 17 C s 507 -9.941114 18 C s
704 4.794066 33 H s 160 -4.447214 6 C px
744 3.996286 37 H s 634 3.622540 26 H s
604 -3.434357 23 H s 804 -3.274208 43 H s
479 -3.168892 17 C px 246 -3.098384 9 C s
Vector 146 Occ=0.000000D+00 E= 1.815685D-01
MO Center= 2.5D-01, -2.5D-01, -1.5D+00, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
764 8.438961 39 H s 744 8.198953 37 H s
307 7.921874 11 C pz 774 7.569955 40 H s
694 -7.452635 32 H s 664 6.730340 29 H s
101 -6.265635 4 C s 220 -6.237795 8 C pz
394 -6.165100 14 C pz 734 -5.734686 36 H s
Vector 147 Occ=0.000000D+00 E= 1.842843D-01
MO Center= -2.0D-01, -8.4D-01, -1.1D+00, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.876894 2 C s 664 6.074372 29 H s
704 -5.988981 33 H s 624 -4.739775 25 H s
248 4.655260 9 C py 133 4.369538 5 C pz
694 4.193475 32 H s 714 4.179098 34 H s
160 4.105137 6 C px 219 4.075289 8 C py
Vector 148 Occ=0.000000D+00 E= 1.859199D-01
MO Center= -5.4D-01, -1.2D+00, -1.6D+00, r^2= 3.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.071269 2 C s 74 6.458598 3 C py
734 -5.873398 36 H s 101 -5.614043 4 C s
14 5.458030 1 C s 159 -5.096366 6 C s
507 4.725751 18 C s 278 -4.589557 10 C pz
704 3.693807 33 H s 394 -3.433528 14 C pz
Vector 149 Occ=0.000000D+00 E= 1.887446D-01
MO Center= -1.8D-01, -5.3D-01, -5.2D-01, r^2= 3.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.091943 2 C s 714 10.816550 34 H s
14 -9.781075 1 C s 478 -9.155594 17 C s
507 8.140624 18 C s 794 -7.224221 42 H s
190 6.669247 7 C py 724 -6.351226 35 H s
189 -5.755873 7 C px 804 5.441597 43 H s
Vector 150 Occ=0.000000D+00 E= 1.900709D-01
MO Center= -1.4D+00, -2.5D+00, -2.7D+00, r^2= 3.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.555811 2 C s 478 -8.186983 17 C s
614 -7.574967 24 H s 654 6.904819 28 H s
44 -6.620170 2 C px 624 5.865909 25 H s
74 5.832507 3 C py 101 -5.688416 4 C s
75 5.272432 3 C pz 46 -5.078311 2 C pz
Vector 151 Occ=0.000000D+00 E= 1.922322D-01
MO Center= -1.2D+00, -1.8D+00, -3.0D+00, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.776660 2 C s 14 -9.429338 1 C s
72 9.054520 3 C s 159 -8.981329 6 C s
694 8.826323 32 H s 764 -8.256092 39 H s
103 8.126953 4 C py 160 6.101831 6 C px
478 5.267216 17 C s 219 -5.144891 8 C py
Vector 152 Occ=0.000000D+00 E= 1.964964D-01
MO Center= -5.0D-01, -4.6D-01, -1.2D+00, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.339330 2 C s 14 -9.180072 1 C s
764 -7.059261 39 H s 664 -6.788527 29 H s
188 6.398034 7 C s 754 5.823584 38 H s
694 5.529294 32 H s 101 -5.249096 4 C s
44 -5.132608 2 C px 217 5.058481 8 C s
Vector 153 Occ=0.000000D+00 E= 1.981901D-01
MO Center= -1.0D+00, -2.2D+00, -2.8D+00, r^2= 3.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.536966 1 C s 72 -10.234871 3 C s
45 9.633072 2 C py 478 6.292204 17 C s
101 -5.879307 4 C s 103 5.345525 4 C py
75 4.996165 3 C pz 644 4.896189 27 H s
44 4.799103 2 C px 634 -4.701948 26 H s
Vector 154 Occ=0.000000D+00 E= 2.001573D-01
MO Center= -1.1D+00, -1.7D+00, -2.5D+00, r^2= 3.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.960081 4 C s 72 6.740753 3 C s
188 -5.717375 7 C s 44 -5.082634 2 C px
664 -5.011476 29 H s 43 -4.794441 2 C s
131 -4.700686 5 C px 674 -4.604084 30 H s
624 4.573074 25 H s 217 -4.363202 8 C s
Vector 155 Occ=0.000000D+00 E= 2.041008D-01
MO Center= -7.2D-01, -7.1D-01, -1.5D+00, r^2= 3.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
634 8.102717 26 H s 43 7.628123 2 C s
14 -6.153748 1 C s 102 5.981751 4 C px
714 -5.933787 34 H s 74 5.543443 3 C py
774 -5.497260 40 H s 101 -5.464728 4 C s
764 5.274923 39 H s 159 -4.970743 6 C s
Vector 156 Occ=0.000000D+00 E= 2.065662D-01
MO Center= -1.0D-01, 4.0D-01, 8.1D-01, r^2= 3.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.148330 1 C s 804 -5.002745 43 H s
248 -4.548633 9 C py 188 -4.407778 7 C s
507 4.408826 18 C s 704 4.252975 33 H s
220 -4.228783 8 C pz 503 -4.211202 18 C s
159 -4.158967 6 C s 664 -4.085098 29 H s
Vector 157 Occ=0.000000D+00 E= 2.081986D-01
MO Center= -7.5D-01, -2.1D+00, -2.6D+00, r^2= 3.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.145024 1 C s 72 -12.005468 3 C s
74 11.056919 3 C py 45 9.737320 2 C py
101 -9.727829 4 C s 714 7.564482 34 H s
16 7.175743 1 C py 191 6.685753 7 C pz
654 6.687346 28 H s 694 6.674323 32 H s
Vector 158 Occ=0.000000D+00 E= 2.133725D-01
MO Center= -2.2D-01, 3.6D-01, 2.4D-01, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
507 13.051121 18 C s 478 -10.328939 17 C s
43 -8.731624 2 C s 72 -7.733789 3 C s
634 7.187412 26 H s 14 6.147917 1 C s
393 -6.017202 14 C py 159 5.879158 6 C s
132 -5.582442 5 C py 74 -5.168043 3 C py
Vector 159 Occ=0.000000D+00 E= 2.152773D-01
MO Center= -4.8D-01, -9.0D-01, -1.5D+00, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
764 8.908590 39 H s 714 7.719729 34 H s
14 -7.649027 1 C s 219 7.133728 8 C py
278 6.545760 10 C pz 305 6.238411 11 C px
249 5.327946 9 C pz 246 -5.271582 9 C s
664 -5.222732 29 H s 133 -4.596203 5 C pz
Vector 160 Occ=0.000000D+00 E= 2.159131D-01
MO Center= -6.5D-01, -8.1D-01, -1.4D+00, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
507 5.704790 18 C s 277 5.638897 10 C py
43 5.271477 2 C s 634 -4.394000 26 H s
478 -4.354871 17 C s 764 -4.236313 39 H s
220 3.874734 8 C pz 219 3.625989 8 C py
364 -3.524372 13 C py 422 -3.284231 15 C py
Vector 161 Occ=0.000000D+00 E= 2.211106D-01
MO Center= -2.9D-01, 1.2D-02, -2.0D-01, r^2= 3.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.856775 4 C s 191 9.540469 7 C pz
694 -7.225234 32 H s 276 7.135544 10 C px
247 -6.804458 9 C px 162 6.631094 6 C pz
363 -6.594175 13 C px 133 6.368992 5 C pz
159 5.951688 6 C s 278 5.946672 10 C pz
Vector 162 Occ=0.000000D+00 E= 2.239327D-01
MO Center= -9.4D-01, -1.0D+00, -2.2D+00, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.236467 7 C s 162 -11.812945 6 C pz
101 -10.683488 4 C s 72 -10.519870 3 C s
132 -10.507607 5 C py 14 -10.311313 1 C s
217 9.068853 8 C s 43 8.576256 2 C s
103 -6.985005 4 C py 764 -6.678587 39 H s
Vector 163 Occ=0.000000D+00 E= 2.295373D-01
MO Center= -7.5D-01, -1.1D+00, -1.4D+00, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
634 19.833293 26 H s 478 15.287161 17 C s
133 -10.078980 5 C pz 101 -8.999052 4 C s
714 -8.415957 34 H s 75 -7.894079 3 C pz
72 -7.362837 3 C s 104 7.157917 4 C pz
684 -6.820872 31 H s 654 6.538848 28 H s
Vector 164 Occ=0.000000D+00 E= 2.316589D-01
MO Center= -2.1D-01, 2.6D-01, 3.4D-01, r^2= 4.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
634 8.472861 26 H s 507 7.104148 18 C s
365 -5.184040 13 C pz 644 -4.845442 27 H s
277 4.733146 10 C py 101 -4.552603 4 C s
335 4.329644 12 C py 724 -4.290245 35 H s
73 -4.196459 3 C px 478 -4.168136 17 C s
Vector 165 Occ=0.000000D+00 E= 2.341178D-01
MO Center= -3.0D-01, -4.5D-01, -1.1D-01, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
478 19.602407 17 C s 507 -15.827235 18 C s
43 -14.390735 2 C s 188 -13.748008 7 C s
14 10.149251 1 C s 103 9.683215 4 C py
421 9.082891 15 C px 101 8.561696 4 C s
217 -7.749138 8 C s 246 7.200648 9 C s
Vector 166 Occ=0.000000D+00 E= 2.359550D-01
MO Center= -8.0D-02, -3.0D-01, -5.5D-01, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.858750 1 C s 72 -7.214988 3 C s
43 -6.226195 2 C s 724 -6.123754 35 H s
764 -6.143552 39 H s 220 5.971188 8 C pz
694 5.867573 32 H s 191 5.310934 7 C pz
159 5.271530 6 C s 423 5.217472 15 C pz
Vector 167 Occ=0.000000D+00 E= 2.392002D-01
MO Center= -1.5D-01, 1.4D-01, -3.2D-01, r^2= 3.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
478 16.236485 17 C s 74 -9.057016 3 C py
507 -8.811028 18 C s 101 6.941747 4 C s
694 -6.712766 32 H s 43 -5.887430 2 C s
479 -5.523464 17 C px 634 -5.286542 26 H s
365 -4.822759 13 C pz 14 -4.416222 1 C s
Vector 168 Occ=0.000000D+00 E= 2.410616D-01
MO Center= -7.9D-01, -1.6D+00, -2.2D+00, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.895027 4 C s 43 -8.453308 2 C s
14 -8.277431 1 C s 74 -6.584582 3 C py
72 6.518841 3 C s 45 -6.479547 2 C py
478 6.281907 17 C s 714 -5.044919 34 H s
365 -4.985568 13 C pz 644 4.353446 27 H s
Vector 169 Occ=0.000000D+00 E= 2.417960D-01
MO Center= -2.3D-01, -6.2D-01, -1.2D+00, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
478 14.927182 17 C s 43 10.792992 2 C s
162 -10.720354 6 C pz 507 -9.917265 18 C s
101 -9.818200 4 C s 14 -8.319485 1 C s
188 6.666969 7 C s 218 -6.548032 8 C px
131 -6.361690 5 C px 634 5.672219 26 H s
Vector 170 Occ=0.000000D+00 E= 2.455690D-01
MO Center= -8.9D-02, 1.0D-01, -6.4D-01, r^2= 3.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.836390 1 C s 188 -18.348175 7 C s
132 13.340600 5 C py 103 12.033472 4 C py
160 10.396672 6 C px 162 10.096836 6 C pz
217 -9.654656 8 C s 43 -8.973028 2 C s
248 -8.740655 9 C py 159 -7.789486 6 C s
Vector 171 Occ=0.000000D+00 E= 2.516063D-01
MO Center= 1.1D+00, 1.2D+00, 1.9D+00, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
507 -15.770801 18 C s 478 14.908616 17 C s
634 4.821752 26 H s 479 -4.383458 17 C px
249 4.269290 9 C pz 694 4.121027 32 H s
248 3.681102 9 C py 764 -3.447952 39 H s
474 -3.274968 17 C s 365 -3.069989 13 C pz
Vector 172 Occ=0.000000D+00 E= 2.551135D-01
MO Center= -2.3D-01, -2.1D-01, -6.3D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
634 14.825897 26 H s 14 -10.445734 1 C s
219 -9.133338 8 C py 190 8.088144 7 C py
247 7.586279 9 C px 744 -6.757720 37 H s
754 5.918761 38 H s 75 -5.164844 3 C pz
43 4.996568 2 C s 101 -4.952666 4 C s
Vector 173 Occ=0.000000D+00 E= 2.594726D-01
MO Center= 4.3D-01, 2.2D-01, 8.6D-01, r^2= 3.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.394932 1 C s 507 -14.313396 18 C s
43 -12.785250 2 C s 188 -11.543612 7 C s
101 9.573445 4 C s 132 7.718219 5 C py
217 -7.033970 8 C s 365 6.394763 13 C pz
764 6.292953 39 H s 634 -6.172070 26 H s
Vector 174 Occ=0.000000D+00 E= 2.614874D-01
MO Center= -1.2D+00, -1.8D+00, -3.1D+00, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.289127 1 C s 43 -15.239743 2 C s
162 13.582754 6 C pz 101 12.761586 4 C s
188 -10.449251 7 C s 132 10.059556 5 C py
131 7.579035 5 C px 217 -6.977491 8 C s
102 -6.067847 4 C px 46 -4.960380 2 C pz
Vector 175 Occ=0.000000D+00 E= 2.645678D-01
MO Center= -3.4D-02, -2.7D-01, -8.0D-01, r^2= 3.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.576446 1 C s 162 15.951742 6 C pz
74 15.030889 3 C py 132 11.020125 5 C py
45 10.539852 2 C py 103 10.455924 4 C py
188 -7.898744 7 C s 131 7.055975 5 C px
276 6.483653 10 C px 43 6.310828 2 C s
Vector 176 Occ=0.000000D+00 E= 2.666326D-01
MO Center= -7.3D-01, -1.4D+00, -1.1D+00, r^2= 4.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.711021 1 C s 478 14.441896 17 C s
74 12.851083 3 C py 45 10.542130 2 C py
72 -9.118731 3 C s 365 -7.416928 13 C pz
16 6.625157 1 C py 132 6.393136 5 C py
479 -5.900098 17 C px 714 4.840668 34 H s
Vector 177 Occ=0.000000D+00 E= 2.698173D-01
MO Center= 3.6D-01, 5.9D-01, 9.4D-01, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
478 13.407593 17 C s 14 -11.285254 1 C s
74 -8.634872 3 C py 249 7.434990 9 C pz
365 -6.937853 13 C pz 101 6.240257 4 C s
43 -5.235590 2 C s 16 -5.187678 1 C py
190 5.132649 7 C py 191 4.866962 7 C pz
Vector 178 Occ=0.000000D+00 E= 2.716411D-01
MO Center= 6.8D-01, 7.5D-01, -9.9D-03, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
478 13.029455 17 C s 365 -11.494574 13 C pz
101 9.522118 4 C s 307 -7.726263 11 C pz
43 -7.337969 2 C s 72 6.549462 3 C s
336 5.971940 12 C pz 162 5.578053 6 C pz
159 4.736221 6 C s 74 -4.662320 3 C py
Vector 179 Occ=0.000000D+00 E= 2.752400D-01
MO Center= 2.5D-01, 4.1D-01, 1.5D-01, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.612144 2 C s 101 -10.447177 4 C s
74 9.689299 3 C py 188 9.326124 7 C s
365 -9.354163 13 C pz 217 9.301415 8 C s
507 8.274996 18 C s 336 8.191704 12 C pz
249 7.867110 9 C pz 794 -7.599728 42 H s
Vector 180 Occ=0.000000D+00 E= 2.774758D-01
MO Center= -3.1D-01, -1.6D-01, 5.3D-01, r^2= 4.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
478 13.582556 17 C s 43 12.273765 2 C s
394 -8.382189 14 C pz 159 -8.209667 6 C s
74 7.036736 3 C py 132 6.569765 5 C py
479 -6.122679 17 C px 634 -5.953177 26 H s
481 -5.906348 17 C pz 365 -5.391513 13 C pz
Vector 181 Occ=0.000000D+00 E= 2.805342D-01
MO Center= 1.3D-01, 4.0D-01, 1.4D+00, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
478 13.136640 17 C s 43 10.577767 2 C s
14 -7.665706 1 C s 220 7.449036 8 C pz
365 -6.816333 13 C pz 507 -6.455170 18 C s
634 6.238149 26 H s 103 5.505496 4 C py
162 5.461782 6 C pz 249 5.252356 9 C pz
Vector 182 Occ=0.000000D+00 E= 2.853851D-01
MO Center= -7.9D-01, -9.8D-01, -1.7D+00, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.053590 2 C s 14 -14.215310 1 C s
219 11.936117 8 C py 248 9.852013 9 C py
191 9.086342 7 C pz 220 8.924350 8 C pz
276 8.892953 10 C px 278 8.799790 10 C pz
478 -8.494547 17 C s 133 7.950593 5 C pz
Vector 183 Occ=0.000000D+00 E= 2.863474D-01
MO Center= -2.3D-01, -1.7D-01, 5.9D-02, r^2= 4.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.763351 2 C s 101 -20.262722 4 C s
74 12.823637 3 C py 188 10.448358 7 C s
217 10.184828 8 C s 72 -7.080234 3 C s
219 6.884944 8 C py 162 -6.619596 6 C pz
45 5.932320 2 C py 159 -5.897704 6 C s
Vector 184 Occ=0.000000D+00 E= 2.940166D-01
MO Center= -6.6D-01, -6.7D-01, -1.7D+00, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
478 14.396093 17 C s 103 10.702884 4 C py
188 -8.510791 7 C s 72 7.317576 3 C s
159 -7.137342 6 C s 133 7.044279 5 C pz
634 6.478810 26 H s 162 6.400820 6 C pz
73 6.039937 3 C px 132 5.591127 5 C py
Vector 185 Occ=0.000000D+00 E= 2.953715D-01
MO Center= 1.4D+00, 1.9D+00, 2.7D+00, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 12.268105 13 C pz 363 11.771529 13 C px
188 -10.038676 7 C s 334 -9.445198 12 C px
43 -8.227562 2 C s 217 -8.107072 8 C s
72 7.715390 3 C s 219 -7.397023 8 C py
394 -7.394746 14 C pz 101 7.308103 4 C s
Vector 186 Occ=0.000000D+00 E= 2.979851D-01
MO Center= 2.7D-01, 9.2D-01, 1.7D+00, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.971441 2 C s 101 -12.326166 4 C s
74 10.448140 3 C py 249 6.600756 9 C pz
217 5.597681 8 C s 103 5.420269 4 C py
188 5.419672 7 C s 247 -4.632173 9 C px
159 -4.550227 6 C s 45 4.411090 2 C py
Vector 187 Occ=0.000000D+00 E= 3.005251D-01
MO Center= 3.9D-02, 3.2D-01, 1.4D-01, r^2= 4.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
478 24.913107 17 C s 507 -16.769169 18 C s
103 -13.708006 4 C py 188 13.721548 7 C s
14 -11.666926 1 C s 248 11.698359 9 C py
217 11.115506 8 C s 246 -10.637114 9 C s
365 -9.264347 13 C pz 72 -8.387062 3 C s
Vector 188 Occ=0.000000D+00 E= 3.032142D-01
MO Center= 4.9D-01, 1.1D+00, 1.3D+00, r^2= 3.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.114945 1 C s 507 -10.141814 18 C s
43 8.138395 2 C s 101 -8.111670 4 C s
478 8.110363 17 C s 103 7.717806 4 C py
634 6.459955 26 H s 74 6.421086 3 C py
307 -5.817869 11 C pz 45 5.291399 2 C py
Vector 189 Occ=0.000000D+00 E= 3.034355D-01
MO Center= -4.0D-01, -2.5D-01, 5.8D-01, r^2= 4.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
478 13.266719 17 C s 507 -11.780408 18 C s
43 -9.899971 2 C s 394 -8.825121 14 C pz
159 8.760059 6 C s 794 8.322372 42 H s
73 -8.087711 3 C px 634 -7.679410 26 H s
74 -7.312312 3 C py 103 -7.306574 4 C py
Vector 190 Occ=0.000000D+00 E= 3.065550D-01
MO Center= 8.3D-01, 1.5D+00, 1.6D+00, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 9.171236 7 C pz 249 9.209547 9 C pz
478 -7.918633 17 C s 14 6.554440 1 C s
43 -5.411191 2 C s 421 5.199677 15 C px
104 5.054276 4 C pz 101 4.968919 4 C s
159 4.902871 6 C s 248 4.579165 9 C py
Vector 191 Occ=0.000000D+00 E= 3.089117D-01
MO Center= -1.4D-01, 3.7D-02, 1.0D-01, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
478 18.129237 17 C s 220 15.792891 8 C pz
43 13.110805 2 C s 248 11.641324 9 C py
219 11.006479 8 C py 217 10.633600 8 C s
14 10.227766 1 C s 421 -9.820818 15 C px
72 -9.724673 3 C s 246 -8.938102 9 C s
Vector 192 Occ=0.000000D+00 E= 3.103129D-01
MO Center= 1.4D-01, 3.3D-01, 5.6D-01, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.985845 7 C s 219 11.887526 8 C py
220 11.399264 8 C pz 72 -10.160825 3 C s
217 10.207231 8 C s 478 -8.700677 17 C s
159 8.072895 6 C s 43 7.659580 2 C s
246 -7.675340 9 C s 248 7.371583 9 C py
Vector 193 Occ=0.000000D+00 E= 3.183068D-01
MO Center= 5.6D-01, 9.3D-01, 1.5D+00, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
478 8.949895 17 C s 188 -7.535690 7 C s
394 6.828075 14 C pz 307 6.580841 11 C pz
507 -6.532146 18 C s 218 -4.550876 8 C px
248 4.549918 9 C py 101 4.494151 4 C s
277 -4.495838 10 C py 247 4.352929 9 C px
Vector 194 Occ=0.000000D+00 E= 3.190173D-01
MO Center= -7.2D-01, -1.1D+00, -1.4D+00, r^2= 4.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.993071 1 C s 72 -14.659449 3 C s
191 9.537232 7 C pz 132 -7.571434 5 C py
189 6.691355 7 C px 162 -6.454564 6 C pz
394 -5.902111 14 C pz 160 -5.732650 6 C px
43 -5.405397 2 C s 634 5.279554 26 H s
Vector 195 Occ=0.000000D+00 E= 3.222049D-01
MO Center= 2.5D-01, 1.2D+00, 2.3D+00, r^2= 3.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 8.772983 8 C pz 101 8.628250 4 C s
794 -8.660814 42 H s 423 7.550274 15 C pz
249 7.276402 9 C pz 43 -6.685873 2 C s
74 -6.586321 3 C py 421 6.595885 15 C px
159 6.513456 6 C s 305 6.034491 11 C px
Vector 196 Occ=0.000000D+00 E= 3.237279D-01
MO Center= -9.8D-01, -1.3D+00, -3.1D+00, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.305442 1 C s 191 8.492232 7 C pz
43 -8.435377 2 C s 133 8.164041 5 C pz
101 6.248920 4 C s 74 -5.902966 3 C py
634 -5.725614 26 H s 126 -5.337818 5 C s
684 5.223865 31 H s 219 4.977907 8 C py
Vector 197 Occ=0.000000D+00 E= 3.281986D-01
MO Center= -7.8D-01, -1.7D+00, -2.2D+00, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.398434 1 C s 634 6.655018 26 H s
72 -6.017068 3 C s 507 -5.640271 18 C s
68 -5.500579 3 C s 73 5.220775 3 C px
97 5.205823 4 C s 219 -5.110769 8 C py
421 -5.049822 15 C px 422 -4.968424 15 C py
Vector 198 Occ=0.000000D+00 E= 3.319843D-01
MO Center= -8.9D-03, -6.3D-02, -6.3D-01, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.337436 1 C s 43 -12.089927 2 C s
249 -11.283877 9 C pz 188 -8.743609 7 C s
217 -7.353141 8 C s 423 -7.047950 15 C pz
246 6.983457 9 C s 74 -5.962651 3 C py
190 -5.913295 7 C py 394 5.885871 14 C pz
Vector 199 Occ=0.000000D+00 E= 3.373440D-01
MO Center= 5.9D-01, 8.1D-01, 1.3D+00, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
478 17.730762 17 C s 507 -17.649936 18 C s
248 -13.818244 9 C py 714 -10.976656 34 H s
220 -9.431358 8 C pz 190 -8.860566 7 C py
307 8.209638 11 C pz 305 -7.496282 11 C px
246 7.446649 9 C s 159 -7.405598 6 C s
Vector 200 Occ=0.000000D+00 E= 3.388916D-01
MO Center= 4.1D-01, -1.7D-01, -2.7D-01, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 10.983985 7 C py 191 9.635863 7 C pz
714 7.937561 34 H s 478 -6.309085 17 C s
43 -5.926735 2 C s 248 5.547632 9 C py
358 5.164748 13 C s 336 4.974502 12 C pz
72 -4.878788 3 C s 422 -4.729647 15 C py
Vector 201 Occ=0.000000D+00 E= 3.423586D-01
MO Center= -4.6D-01, -2.8D-01, -9.1D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 15.039675 8 C py 43 -13.455722 2 C s
74 -13.421115 3 C py 189 13.017036 7 C px
101 12.604149 4 C s 394 -11.418269 14 C pz
247 -11.322161 9 C px 191 8.896439 7 C pz
159 8.681926 6 C s 334 8.715061 12 C px
Vector 202 Occ=0.000000D+00 E= 3.441020D-01
MO Center= -1.2D+00, -2.4D+00, -3.3D+00, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 11.824582 5 C pz 249 -11.734594 9 C pz
188 -10.575375 7 C s 394 9.572633 14 C pz
14 9.344822 1 C s 423 -9.314294 15 C pz
75 9.232974 3 C pz 104 -9.104412 4 C pz
43 8.967888 2 C s 161 -8.486494 6 C py
Vector 203 Occ=0.000000D+00 E= 3.460189D-01
MO Center= -2.2D-01, -5.4D-01, -1.3D+00, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.516772 2 C s 101 -20.370267 4 C s
191 -14.241981 7 C pz 14 13.725975 1 C s
74 12.937849 3 C py 103 12.959167 4 C py
278 -12.160302 10 C pz 159 -11.532329 6 C s
45 9.703679 2 C py 478 9.699335 17 C s
Vector 204 Occ=0.000000D+00 E= 3.508389D-01
MO Center= 1.3D+00, 1.9D+00, 1.7D+00, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
507 -12.813238 18 C s 478 11.743002 17 C s
394 10.001915 14 C pz 249 -7.872604 9 C pz
278 6.693850 10 C pz 423 -5.333600 15 C pz
363 5.223565 13 C px 774 5.071418 40 H s
449 -4.956312 16 O s 103 -4.824456 4 C py
Vector 205 Occ=0.000000D+00 E= 3.574840D-01
MO Center= 8.0D-01, 1.1D+00, 2.7D+00, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
507 13.299893 18 C s 794 -10.714135 42 H s
478 9.968156 17 C s 188 9.636773 7 C s
365 -8.764210 13 C pz 217 7.731431 8 C s
249 7.722894 9 C pz 362 -6.801866 13 C s
159 6.513227 6 C s 219 6.396439 8 C py
Vector 206 Occ=0.000000D+00 E= 3.607438D-01
MO Center= 7.3D-01, 8.8D-01, 1.1D+00, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 16.811692 9 C py 276 15.424840 10 C px
246 -15.260263 9 C s 159 14.539395 6 C s
278 13.606868 10 C pz 507 -13.464467 18 C s
365 12.846634 13 C pz 191 11.421804 7 C pz
249 11.405703 9 C pz 394 11.356697 14 C pz
Vector 207 Occ=0.000000D+00 E= 3.689543D-01
MO Center= -1.1D+00, -1.8D+00, -3.0D+00, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.861687 3 C s 104 15.354688 4 C pz
133 -12.014772 5 C pz 249 10.391233 9 C pz
654 9.903744 28 H s 162 9.119238 6 C pz
43 8.986205 2 C s 644 -8.480937 27 H s
191 8.225595 7 C pz 674 7.809008 30 H s
Vector 208 Occ=0.000000D+00 E= 3.728937D-01
MO Center= -8.6D-01, -1.6D+00, -3.2D+00, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.560209 2 C s 101 -32.436331 4 C s
72 -20.665785 3 C s 188 20.248482 7 C s
217 16.446461 8 C s 74 9.905896 3 C py
246 -9.937002 9 C s 160 -8.818728 6 C px
278 8.790142 10 C pz 362 -8.460249 13 C s
Vector 209 Occ=0.000000D+00 E= 3.777465D-01
MO Center= 5.7D-01, 8.6D-01, 8.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 13.353260 9 C s 421 12.763745 15 C px
191 -11.748942 7 C pz 278 -11.402779 10 C pz
276 -11.122193 10 C px 159 -9.766623 6 C s
422 9.299837 15 C py 248 -8.978575 9 C py
334 -8.684401 12 C px 190 -8.395470 7 C py
Vector 210 Occ=0.000000D+00 E= 3.806669D-01
MO Center= -1.1D-01, -1.7D-01, 8.4D-02, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.610347 2 C s 101 -15.910985 4 C s
188 13.852368 7 C s 478 -11.976033 17 C s
74 10.813384 3 C py 217 10.716549 8 C s
190 7.969248 7 C py 278 7.904763 10 C pz
394 7.758023 14 C pz 423 -6.851040 15 C pz
Vector 211 Occ=0.000000D+00 E= 3.881629D-01
MO Center= 2.9D-01, 3.0D-01, -4.9D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.852345 4 C s 43 -15.828875 2 C s
159 10.704442 6 C s 394 8.692012 14 C pz
72 8.631905 3 C s 278 8.225099 10 C pz
74 -8.017898 3 C py 130 7.966958 5 C s
191 7.828631 7 C pz 421 7.408106 15 C px
Vector 212 Occ=0.000000D+00 E= 3.918490D-01
MO Center= 5.9D-01, 1.1D+00, 1.2D+00, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 14.079604 10 C pz 394 13.675452 14 C pz
423 -10.796766 15 C pz 449 9.274559 16 O s
249 -8.320179 9 C pz 277 7.080274 10 C py
220 6.130164 8 C pz 794 -5.538441 42 H s
304 5.248240 11 C s 507 -5.208310 18 C s
Vector 213 Occ=0.000000D+00 E= 3.957013D-01
MO Center= 9.5D-01, 1.4D+00, 1.2D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 11.933938 10 C pz 478 11.465642 17 C s
507 -11.320700 18 C s 248 10.118934 9 C py
246 -9.166287 9 C s 276 6.882082 10 C px
794 6.845317 42 H s 247 6.686647 9 C px
191 6.018978 7 C pz 159 5.942759 6 C s
Vector 214 Occ=0.000000D+00 E= 4.067896D-01
MO Center= -7.0D-01, -1.4D+00, -1.5D+00, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 -7.568534 16 O s 43 7.241715 2 C s
101 -6.574410 4 C s 133 -5.551372 5 C pz
74 5.378528 3 C py 478 4.710636 17 C s
189 -4.508958 7 C px 507 -4.447508 18 C s
365 3.963194 13 C pz 474 3.885877 17 C s
Vector 215 Occ=0.000000D+00 E= 4.078274D-01
MO Center= -2.0D-01, 2.5D-01, -4.6D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.649482 4 C s 43 -9.804198 2 C s
278 7.173734 10 C pz 276 6.784926 10 C px
277 6.784529 10 C py 133 6.336450 5 C pz
634 -5.959918 26 H s 217 -5.896035 8 C s
507 5.754319 18 C s 72 5.654923 3 C s
Vector 216 Occ=0.000000D+00 E= 4.134370D-01
MO Center= 1.2D-01, -5.4D-02, -2.9D-01, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 11.049601 13 C pz 449 -9.300176 16 O s
249 -8.855020 9 C pz 336 -6.363322 12 C pz
14 -6.052553 1 C s 188 -5.808249 7 C s
219 -5.584331 8 C py 423 -5.567995 15 C pz
307 5.121671 11 C pz 159 -4.813162 6 C s
Vector 217 Occ=0.000000D+00 E= 4.231131D-01
MO Center= 1.3D+00, 1.8D+00, 4.0D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
507 7.991402 18 C s 503 7.042165 18 C s
565 -6.619789 20 O s 478 5.993048 17 C s
824 -3.333972 45 H s 423 3.296805 15 C pz
188 3.249441 7 C s 480 -2.986207 17 C py
249 2.946351 9 C pz 394 -2.852525 14 C pz
Vector 218 Occ=0.000000D+00 E= 4.439581D-01
MO Center= -1.9D+00, -3.5D+00, -3.3D+00, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.064094 1 C s 188 -7.028909 7 C s
162 6.814388 6 C pz 694 -6.419252 32 H s
217 -5.749971 8 C s 132 5.613421 5 C py
43 -5.479958 2 C s 394 -5.338640 14 C pz
10 4.948371 1 C s 507 4.685598 18 C s
Vector 219 Occ=0.000000D+00 E= 4.449809D-01
MO Center= -9.5D-01, -2.0D+00, -2.5D+00, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.808161 1 C s 43 -5.684235 2 C s
478 -5.220902 17 C s 189 5.191458 7 C px
188 -4.767858 7 C s 126 4.690239 5 C s
10 4.625379 1 C s 101 4.376240 4 C s
46 -4.149402 2 C pz 45 3.819616 2 C py
Vector 220 Occ=0.000000D+00 E= 4.509133D-01
MO Center= -3.7D-01, -9.8D-01, -8.7D-01, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.625266 1 C s 43 -5.588181 2 C s
101 4.889761 4 C s 188 -4.693134 7 C s
300 -4.629146 11 C s 217 -4.186757 8 C s
634 -3.700429 26 H s 336 -3.593486 12 C pz
248 -3.575431 9 C py 764 3.529369 39 H s
Vector 221 Occ=0.000000D+00 E= 4.546646D-01
MO Center= -6.8D-01, -1.3D+00, -2.0D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.006958 1 C s 478 7.922642 17 C s
634 6.687047 26 H s 507 -5.157366 18 C s
188 -5.080786 7 C s 104 4.281551 4 C pz
97 -4.236503 4 C s 72 -4.179739 3 C s
75 -4.199717 3 C pz 694 3.950737 32 H s
Vector 222 Occ=0.000000D+00 E= 4.582342D-01
MO Center= -4.4D-01, -4.4D-01, -1.1D+00, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 7.223246 7 C py 478 5.685520 17 C s
365 -5.386394 13 C pz 248 5.353944 9 C py
155 -5.173906 6 C s 363 -4.986882 13 C px
191 4.834621 7 C pz 133 -4.773742 5 C pz
72 -4.704389 3 C s 10 4.146992 1 C s
Vector 223 Occ=0.000000D+00 E= 4.620396D-01
MO Center= -1.2D+00, -2.5D+00, -2.8D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.056853 1 C s 714 5.334641 34 H s
220 5.112316 8 C pz 43 -4.985033 2 C s
242 4.591081 9 C s 188 -4.381920 7 C s
744 -4.347033 37 H s 155 4.171487 6 C s
764 -3.807947 39 H s 39 3.711906 2 C s
Vector 224 Occ=0.000000D+00 E= 4.662899D-01
MO Center= 9.8D-02, 2.3D-02, -5.1D-02, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 7.990883 14 C s 14 7.636075 1 C s
74 5.724247 3 C py 103 5.316936 4 C py
97 -5.209746 4 C s 249 -5.195160 9 C pz
73 4.887876 3 C px 300 -4.644928 11 C s
478 -4.401551 17 C s 159 -4.045091 6 C s
Vector 225 Occ=0.000000D+00 E= 4.681557D-01
MO Center= -1.2D+00, -1.8D+00, -2.3D+00, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 7.756167 3 C py 220 -6.865486 8 C pz
43 6.402374 2 C s 14 5.614490 1 C s
507 -5.578848 18 C s 365 5.229713 13 C pz
387 -4.477557 14 C s 159 -4.025774 6 C s
73 4.004215 3 C px 101 -3.951669 4 C s
Vector 226 Occ=0.000000D+00 E= 4.754690D-01
MO Center= -1.1D+00, -1.9D+00, -2.3D+00, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.263428 2 C s 188 8.344629 7 C s
101 -7.565406 4 C s 634 7.196292 26 H s
217 6.591356 8 C s 14 -6.461143 1 C s
155 -4.913175 6 C s 72 -4.515003 3 C s
365 -4.449676 13 C pz 246 -4.372713 9 C s
Vector 227 Occ=0.000000D+00 E= 4.811438D-01
MO Center= -1.2D+00, -2.0D+00, -3.4D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.334100 1 C s 43 9.375854 2 C s
191 8.792257 7 C pz 219 7.767875 8 C py
74 7.540440 3 C py 714 6.830123 34 H s
278 6.568809 10 C pz 103 6.225074 4 C py
45 5.407765 2 C py 246 -5.131689 9 C s
Vector 228 Occ=0.000000D+00 E= 4.875222D-01
MO Center= -1.7D-02, -2.9D-01, -2.1D-01, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.567181 2 C s 101 -6.889130 4 C s
478 6.269602 17 C s 14 -5.827233 1 C s
133 -5.299387 5 C pz 188 5.061436 7 C s
162 -4.508237 6 C pz 694 3.796281 32 H s
191 -3.653047 7 C pz 474 3.555690 17 C s
Vector 229 Occ=0.000000D+00 E= 4.952213D-01
MO Center= 4.8D-01, 6.6D-01, 1.5D+00, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
478 10.608424 17 C s 507 -9.258117 18 C s
188 -8.878438 7 C s 43 -8.620052 2 C s
248 -7.669665 9 C py 217 -6.138176 8 C s
14 6.079269 1 C s 764 5.948258 39 H s
416 -5.532296 15 C s 219 -5.372274 8 C py
Vector 230 Occ=0.000000D+00 E= 4.964655D-01
MO Center= -3.7D-01, -5.4D-01, -9.9D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 7.810370 7 C py 714 7.106579 34 H s
132 6.893011 5 C py 160 6.884199 6 C px
74 5.541022 3 C py 724 -5.339007 35 H s
189 -5.229334 7 C px 68 4.915983 3 C s
634 4.552436 26 H s 161 -4.522831 6 C py
Vector 231 Occ=0.000000D+00 E= 5.040767D-01
MO Center= 3.1D-01, 7.7D-01, 9.9D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
478 9.796849 17 C s 219 8.899047 8 C py
220 8.015259 8 C pz 159 7.137535 6 C s
246 -6.129975 9 C s 416 6.059876 15 C s
507 -6.052382 18 C s 217 5.446204 8 C s
391 -5.424613 14 C s 188 5.235517 7 C s
Vector 232 Occ=0.000000D+00 E= 5.073183D-01
MO Center= 1.8D-01, 7.7D-01, 3.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.014480 2 C s 503 6.242512 18 C s
184 -4.674462 7 C s 387 -4.276362 14 C s
416 4.031187 15 C s 101 -3.778430 4 C s
104 -3.715986 4 C pz 249 -3.623270 9 C pz
190 -3.518898 7 C py 329 -3.364579 12 C s
Vector 233 Occ=0.000000D+00 E= 5.130144D-01
MO Center= -4.9D-01, -7.4D-01, -8.3D-01, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.134429 2 C s 14 -11.947138 1 C s
188 11.572866 7 C s 101 -10.326005 4 C s
219 8.909657 8 C py 217 8.306319 8 C s
246 -5.515825 9 C s 278 4.675251 10 C pz
104 -4.391658 4 C pz 189 4.404685 7 C px
Vector 234 Occ=0.000000D+00 E= 5.176730D-01
MO Center= -7.3D-01, -1.1D+00, -1.5D+00, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.592877 3 C s 188 -7.609297 7 C s
249 -7.213544 9 C pz 507 -7.028879 18 C s
14 6.191698 1 C s 423 -5.950576 15 C pz
271 -5.920645 10 C s 217 -5.509292 8 C s
103 5.470202 4 C py 160 5.187184 6 C px
Vector 235 Occ=0.000000D+00 E= 5.200172D-01
MO Center= 9.9D-01, 1.2D+00, 9.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
507 -7.184587 18 C s 478 7.094089 17 C s
365 6.847297 13 C pz 764 -6.747798 39 H s
329 6.670492 12 C s 394 -6.597189 14 C pz
300 -5.592179 11 C s 794 5.546222 42 H s
449 -5.307624 16 O s 219 -5.059367 8 C py
Vector 236 Occ=0.000000D+00 E= 5.231290D-01
MO Center= -2.2D-01, 2.1D-04, -6.9D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
478 6.982740 17 C s 43 6.483891 2 C s
329 -6.050164 12 C s 634 6.026490 26 H s
694 -5.969479 32 H s 503 -5.901069 18 C s
161 5.809489 6 C py 14 -5.779605 1 C s
218 -5.589997 8 C px 764 5.549889 39 H s
Vector 237 Occ=0.000000D+00 E= 5.273943D-01
MO Center= -6.8D-01, -8.4D-01, -1.1D+00, r^2= 3.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.163986 1 C s 39 -5.577928 2 C s
249 4.976496 9 C pz 474 4.903734 17 C s
694 -3.950363 32 H s 536 -3.819612 19 O s
14 3.751538 1 C s 478 3.682142 17 C s
161 3.578292 6 C py 503 3.093553 18 C s
Vector 238 Occ=0.000000D+00 E= 5.328473D-01
MO Center= -4.1D-02, -3.9D-01, -6.4D-01, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.405268 3 C s 503 6.406167 18 C s
394 5.431998 14 C pz 271 -5.393345 10 C s
634 -5.200872 26 H s 39 4.910789 2 C s
10 -4.803724 1 C s 103 4.722142 4 C py
68 -4.142180 3 C s 536 -3.724527 19 O s
Vector 239 Occ=0.000000D+00 E= 5.342327D-01
MO Center= 1.4D-01, 4.2D-01, -2.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.617648 11 C s 162 -6.403492 6 C pz
307 5.219690 11 C pz 103 -5.074595 4 C py
242 -4.871489 9 C s 188 4.822285 7 C s
14 -4.622622 1 C s 219 4.586673 8 C py
478 4.089325 17 C s 247 4.054144 9 C px
Vector 240 Occ=0.000000D+00 E= 5.426427D-01
MO Center= -6.9D-01, -1.5D+00, -2.0D+00, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
478 7.004087 17 C s 503 -5.928443 18 C s
474 5.653608 17 C s 39 4.409960 2 C s
249 4.193834 9 C pz 68 -3.918447 3 C s
714 -3.821968 34 H s 189 3.751019 7 C px
126 -3.728501 5 C s 160 -3.588011 6 C px
Vector 241 Occ=0.000000D+00 E= 5.433343D-01
MO Center= 2.1D-01, 2.7D-01, 2.5D-01, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
503 10.363432 18 C s 474 -8.392233 17 C s
43 -6.732284 2 C s 14 5.574811 1 C s
249 5.591742 9 C pz 416 4.870641 15 C s
300 4.727895 11 C s 271 -4.544916 10 C s
358 -4.460570 13 C s 478 -4.201077 17 C s
Vector 242 Occ=0.000000D+00 E= 5.481950D-01
MO Center= -4.1D-01, -5.8D-01, -1.5D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 6.882829 8 C pz 507 5.379083 18 C s
478 -5.100812 17 C s 714 5.005656 34 H s
423 4.131966 15 C pz 764 3.957516 39 H s
43 3.814610 2 C s 358 3.455692 13 C s
744 -3.364951 37 H s 271 3.314557 10 C s
Vector 243 Occ=0.000000D+00 E= 5.489284D-01
MO Center= -8.8D-01, -1.3D+00, -2.2D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.906485 3 C s 14 6.631579 1 C s
97 -5.231233 4 C s 45 4.406657 2 C py
126 3.882490 5 C s 507 -3.820520 18 C s
103 3.753717 4 C py 478 3.589411 17 C s
213 3.467053 8 C s 72 -3.142187 3 C s
Vector 244 Occ=0.000000D+00 E= 5.554658D-01
MO Center= -1.1D+00, -1.5D+00, -1.7D+00, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.911714 3 C s 126 5.769129 5 C s
242 5.547270 9 C s 68 -5.008018 3 C s
188 -4.339370 7 C s 160 3.916347 6 C px
474 -3.894522 17 C s 132 3.813291 5 C py
416 -3.653264 15 C s 634 -3.662534 26 H s
Vector 245 Occ=0.000000D+00 E= 5.600726D-01
MO Center= -8.9D-01, -1.5D+00, -2.2D+00, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.826956 2 C s 188 8.142941 7 C s
101 -7.327782 4 C s 478 -6.414713 17 C s
474 -6.065220 17 C s 503 5.826911 18 C s
217 5.751173 8 C s 14 -5.534435 1 C s
634 4.603289 26 H s 72 -4.125539 3 C s
Vector 246 Occ=0.000000D+00 E= 5.616971D-01
MO Center= -1.2D+00, -2.1D+00, -2.6D+00, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 10.060915 9 C s 188 -6.172647 7 C s
97 -6.032611 4 C s 103 5.804897 4 C py
10 -5.532068 1 C s 14 5.170968 1 C s
694 -5.144421 32 H s 416 -5.043976 15 C s
247 -4.960455 9 C px 271 4.519284 10 C s
Vector 247 Occ=0.000000D+00 E= 5.652206D-01
MO Center= -7.4D-01, -2.2D+00, -1.5D+00, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.390807 2 C s 10 -5.580035 1 C s
101 -5.360748 4 C s 162 -4.923231 6 C pz
387 -4.892075 14 C s 242 -4.676104 9 C s
478 -4.455195 17 C s 358 4.390208 13 C s
14 -3.942664 1 C s 507 3.497534 18 C s
Vector 248 Occ=0.000000D+00 E= 5.689534D-01
MO Center= -5.2D-01, -1.1D+00, -1.1D+00, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
474 -4.924318 17 C s 101 4.883652 4 C s
219 4.625831 8 C py 634 -4.589585 26 H s
714 4.559938 34 H s 503 3.924658 18 C s
218 3.890051 8 C px 43 -3.634789 2 C s
191 3.334350 7 C pz 39 3.093234 2 C s
Vector 249 Occ=0.000000D+00 E= 5.708933D-01
MO Center= 1.3D-01, -3.3D-01, -1.7D-01, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.049231 2 C s 10 -4.549362 1 C s
242 4.360379 9 C s 358 -4.231595 13 C s
43 4.109114 2 C s 162 4.072248 6 C pz
249 3.907354 9 C pz 474 3.440579 17 C s
276 3.092794 10 C px 478 3.082922 17 C s
Vector 250 Occ=0.000000D+00 E= 5.714031D-01
MO Center= -8.3D-01, -1.4D+00, -1.5D+00, r^2= 3.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.235871 1 C s 43 -6.043532 2 C s
188 -5.062771 7 C s 217 -4.266347 8 C s
714 -4.079002 34 H s 14 3.917837 1 C s
219 -3.582192 8 C py 213 -3.476851 8 C s
247 -3.381439 9 C px 101 2.985230 4 C s
Vector 251 Occ=0.000000D+00 E= 5.747712D-01
MO Center= -8.4D-01, -2.0D+00, -2.4D+00, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.927531 2 C s 478 -6.836161 17 C s
43 6.078613 2 C s 188 5.618630 7 C s
101 -5.422041 4 C s 271 4.822634 10 C s
358 4.549789 13 C s 507 4.239786 18 C s
219 4.138754 8 C py 162 -4.067299 6 C pz
Vector 252 Occ=0.000000D+00 E= 5.778474D-01
MO Center= -6.4D-01, -1.6D+00, -1.5D+00, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.367067 2 C s 478 10.321056 17 C s
507 -6.760533 18 C s 474 6.069929 17 C s
248 4.944924 9 C py 14 -4.770858 1 C s
101 -4.785914 4 C s 162 -4.490032 6 C pz
358 -4.018402 13 C s 217 3.893161 8 C s
Vector 253 Occ=0.000000D+00 E= 5.810499D-01
MO Center= -1.0D+00, -2.0D+00, -2.5D+00, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.659899 7 C s 43 6.553265 2 C s
14 -5.065364 1 C s 188 4.740933 7 C s
39 4.349540 2 C s 97 4.281404 4 C s
220 4.292620 8 C pz 126 -4.098625 5 C s
101 -3.932389 4 C s 213 -3.819676 8 C s
Vector 254 Occ=0.000000D+00 E= 5.844056D-01
MO Center= -2.8D-01, -5.7D-01, -7.4D-01, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.943936 2 C s 220 7.454398 8 C pz
74 7.241383 3 C py 358 -6.638671 13 C s
101 -5.842134 4 C s 242 5.793665 9 C s
45 5.053393 2 C py 387 5.027458 14 C s
507 4.997599 18 C s 68 4.311481 3 C s
Vector 255 Occ=0.000000D+00 E= 5.864006D-01
MO Center= 4.6D-01, 1.2D-01, 4.8D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.176626 7 C s 219 5.007604 8 C py
248 4.450864 9 C py 43 4.252496 2 C s
97 -4.270344 4 C s 220 4.247647 8 C pz
217 4.186625 8 C s 634 -3.917874 26 H s
329 3.844695 12 C s 478 -3.769498 17 C s
Vector 256 Occ=0.000000D+00 E= 5.888981D-01
MO Center= -7.5D-01, -1.6D+00, -2.3D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
634 6.336581 26 H s 358 4.754241 13 C s
219 -4.606977 8 C py 300 -4.379936 11 C s
218 -3.681389 8 C px 43 -3.534352 2 C s
161 3.532986 6 C py 714 -3.328560 34 H s
14 3.217830 1 C s 217 -3.073111 8 C s
Vector 257 Occ=0.000000D+00 E= 5.916900D-01
MO Center= -8.3D-01, -1.7D+00, -1.7D+00, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.744260 1 C s 358 6.612845 13 C s
188 -5.766401 7 C s 478 -5.452516 17 C s
103 5.203724 4 C py 162 5.112421 6 C pz
43 -4.872694 2 C s 133 4.713466 5 C pz
190 -4.592053 7 C py 714 -4.575349 34 H s
Vector 258 Occ=0.000000D+00 E= 5.959030D-01
MO Center= -7.2D-01, -1.5D+00, -1.9D+00, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
634 9.681094 26 H s 478 7.191819 17 C s
155 6.694309 6 C s 184 -6.675605 7 C s
39 6.417778 2 C s 101 -6.208810 4 C s
72 -5.307406 3 C s 365 -4.261790 13 C pz
190 3.821121 7 C py 126 -3.704648 5 C s
Vector 259 Occ=0.000000D+00 E= 5.972460D-01
MO Center= -1.5D+00, -2.5D+00, -2.5D+00, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.156842 3 C s 478 -5.456126 17 C s
503 5.460672 18 C s 97 -4.265243 4 C s
155 -3.742151 6 C s 184 3.342056 7 C s
39 -2.940226 2 C s 190 -2.687848 7 C py
479 2.697707 17 C px 644 2.603507 27 H s
Vector 260 Occ=0.000000D+00 E= 5.985455D-01
MO Center= -2.3D-01, -3.6D-01, -1.3D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
634 4.883788 26 H s 220 -4.114009 8 C pz
14 -3.465121 1 C s 714 -3.246493 34 H s
478 3.177217 17 C s 507 -3.060677 18 C s
74 -3.020057 3 C py 184 -2.935081 7 C s
704 -2.841722 33 H s 68 2.681242 3 C s
Vector 261 Occ=0.000000D+00 E= 6.040250D-01
MO Center= -1.4D+00, -2.4D+00, -2.5D+00, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.597922 2 C s 474 -5.286614 17 C s
97 -4.372599 4 C s 634 4.247064 26 H s
644 -3.783504 27 H s 126 3.660110 5 C s
10 -3.456343 1 C s 507 -3.142787 18 C s
674 2.848492 30 H s 104 2.820247 4 C pz
Vector 262 Occ=0.000000D+00 E= 6.082082D-01
MO Center= 4.8D-01, 7.1D-01, 1.6D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
507 -9.661338 18 C s 503 9.427248 18 C s
365 6.993865 13 C pz 481 5.371217 17 C pz
394 5.131458 14 C pz 155 5.037474 6 C s
242 -4.474848 9 C s 213 -4.206263 8 C s
478 -4.046090 17 C s 358 3.691998 13 C s
Vector 263 Occ=0.000000D+00 E= 6.101328D-01
MO Center= 4.2D-01, 4.6D-01, 7.4D-01, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
474 7.916284 17 C s 416 7.862999 15 C s
271 -7.174110 10 C s 507 -5.454286 18 C s
387 -5.395763 14 C s 394 5.033428 14 C pz
478 4.909038 17 C s 155 -4.379587 6 C s
813 -4.385008 44 H s 300 4.334472 11 C s
Vector 264 Occ=0.000000D+00 E= 6.146432D-01
MO Center= -6.1D-01, -1.0D+00, -1.9D+00, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 7.479252 4 C py 188 -6.326352 7 C s
133 5.782342 5 C pz 634 5.387278 26 H s
242 5.061646 9 C s 14 5.013032 1 C s
247 -4.568953 9 C px 248 -4.578178 9 C py
155 4.524780 6 C s 329 4.371077 12 C s
Vector 265 Occ=0.000000D+00 E= 6.173415D-01
MO Center= 3.7D-01, -1.5D-01, 5.6D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 5.508680 8 C py 358 -5.446490 13 C s
387 5.057588 14 C s 416 -4.329466 15 C s
218 4.114505 8 C px 507 -4.134597 18 C s
190 -3.857709 7 C py 213 3.856084 8 C s
10 3.792151 1 C s 634 -3.528357 26 H s
Vector 266 Occ=0.000000D+00 E= 6.204364D-01
MO Center= 5.8D-01, 8.0D-01, 1.2D+00, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
478 19.344090 17 C s 43 -9.279869 2 C s
507 -8.510971 18 C s 101 8.249864 4 C s
394 -7.867193 14 C pz 278 -7.279922 10 C pz
479 -6.782411 17 C px 423 6.653407 15 C pz
74 -5.649022 3 C py 304 -5.501277 11 C s
Vector 267 Occ=0.000000D+00 E= 6.225289D-01
MO Center= 3.6D-01, 6.4D-01, 9.5D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
507 13.700617 18 C s 478 -12.399640 17 C s
278 -6.655068 10 C pz 213 -6.481881 8 C s
43 -6.367538 2 C s 421 6.084036 15 C px
217 -5.283151 8 C s 474 -5.033883 17 C s
188 -4.960444 7 C s 246 4.881688 9 C s
Vector 268 Occ=0.000000D+00 E= 6.268178D-01
MO Center= -8.3D-01, -1.6D+00, -2.1D+00, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.949437 1 C s 478 -7.839757 17 C s
132 6.511238 5 C py 329 5.882849 12 C s
162 5.592921 6 C pz 10 5.545823 1 C s
74 5.315703 3 C py 155 4.683250 6 C s
97 -4.573099 4 C s 278 4.561014 10 C pz
Vector 269 Occ=0.000000D+00 E= 6.288230D-01
MO Center= -5.3D-01, -7.7D-01, -1.1D+00, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.218336 4 C s 634 -7.838468 26 H s
43 -7.291115 2 C s 72 6.824338 3 C s
188 -5.892336 7 C s 155 4.537232 6 C s
74 -4.399461 3 C py 68 4.137362 3 C s
217 -4.011405 8 C s 365 -3.966752 13 C pz
Vector 270 Occ=0.000000D+00 E= 6.313113D-01
MO Center= -8.8D-02, -9.7D-01, -1.0D+00, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.036678 4 C s 474 -5.753441 17 C s
329 5.389812 12 C s 39 -4.883978 2 C s
300 -4.127296 11 C s 421 3.604514 15 C px
363 3.496930 13 C px 191 -3.461767 7 C pz
190 -3.305957 7 C py 248 -2.940548 9 C py
Vector 271 Occ=0.000000D+00 E= 6.381585D-01
MO Center= -4.4D-01, -6.2D-01, -1.2D+00, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.150207 4 C s 72 8.773339 3 C s
155 8.670992 6 C s 188 -7.415026 7 C s
300 -7.093970 11 C s 43 -6.980201 2 C s
365 6.614989 13 C pz 478 -6.617332 17 C s
217 -6.310135 8 C s 74 -5.912653 3 C py
Vector 272 Occ=0.000000D+00 E= 6.416622D-01
MO Center= -9.9D-01, -1.6D+00, -2.8D+00, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.106363 5 C s 634 5.732406 26 H s
133 -5.008867 5 C pz 213 -4.615528 8 C s
249 3.934583 9 C pz 190 3.828419 7 C py
683 -3.810829 31 H s 75 -3.718935 3 C pz
358 -3.511374 13 C s 184 -3.470060 7 C s
Vector 273 Occ=0.000000D+00 E= 6.445241D-01
MO Center= -1.3D-01, -2.7D-01, -8.5D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 8.998278 13 C pz 242 6.079405 9 C s
74 6.032306 3 C py 101 -6.019572 4 C s
329 6.003173 12 C s 220 -5.923284 8 C pz
43 5.069654 2 C s 363 4.747950 13 C px
159 -4.697905 6 C s 300 -4.557187 11 C s
Vector 274 Occ=0.000000D+00 E= 6.460872D-01
MO Center= -3.6D-01, -5.8D-01, -1.5D+00, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.823637 2 C s 101 -9.957843 4 C s
74 9.545366 3 C py 68 -8.291404 3 C s
159 -7.067825 6 C s 184 6.630268 7 C s
219 -6.529669 8 C py 73 5.827249 3 C px
14 5.763403 1 C s 249 -5.412073 9 C pz
Vector 275 Occ=0.000000D+00 E= 6.532848D-01
MO Center= -4.2D-02, 4.5D-01, 5.7D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 -10.771391 13 C s 43 10.508267 2 C s
242 -8.263692 9 C s 74 7.853008 3 C py
188 6.339557 7 C s 217 6.080885 8 C s
101 -5.647883 4 C s 184 5.632429 7 C s
68 -5.246247 3 C s 478 4.697367 17 C s
Vector 276 Occ=0.000000D+00 E= 6.563498D-01
MO Center= 7.2D-01, 9.8D-01, 6.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.955574 4 C s 300 6.651678 11 C s
191 -4.888545 7 C pz 249 -4.742098 9 C pz
271 -4.331261 10 C s 507 -3.946573 18 C s
276 -3.851856 10 C px 449 -3.697031 16 O s
103 -3.541909 4 C py 133 -3.511368 5 C pz
Vector 277 Occ=0.000000D+00 E= 6.574528D-01
MO Center= -1.4D-03, -2.2D-01, -1.0D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.810702 2 C s 101 -11.292550 4 C s
188 7.101158 7 C s 249 6.705247 9 C pz
68 -6.665687 3 C s 358 6.547319 13 C s
126 6.201927 5 C s 507 6.192783 18 C s
387 -5.902311 14 C s 217 5.485907 8 C s
Vector 278 Occ=0.000000D+00 E= 6.615248D-01
MO Center= 2.2D-01, 8.0D-02, -1.1D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.580843 2 C s 103 8.985740 4 C py
97 -8.405021 4 C s 242 -7.944970 9 C s
101 -7.252935 4 C s 307 6.893850 11 C pz
126 6.494598 5 C s 132 5.831109 5 C py
159 -5.500505 6 C s 74 5.378393 3 C py
Vector 279 Occ=0.000000D+00 E= 6.651229D-01
MO Center= 7.2D-02, 2.6D-02, -4.7D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.361176 7 C s 358 6.578810 13 C s
189 -5.522709 7 C px 220 -5.297716 8 C pz
416 -5.020199 15 C s 423 -4.774364 15 C pz
634 -4.714712 26 H s 68 4.659816 3 C s
161 -4.163651 6 C py 219 -4.046914 8 C py
Vector 280 Occ=0.000000D+00 E= 6.667526D-01
MO Center= -7.2D-01, -1.1D+00, -2.6D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 11.876738 6 C pz 132 11.700151 5 C py
160 9.603824 6 C px 155 8.951132 6 C s
74 8.893528 3 C py 190 8.418291 7 C py
14 7.859679 1 C s 714 7.200364 34 H s
478 5.712180 17 C s 188 -5.468908 7 C s
Vector 281 Occ=0.000000D+00 E= 6.707488D-01
MO Center= -3.4D-01, -7.7D-01, -8.4D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
478 11.123925 17 C s 43 8.023579 2 C s
507 -7.251593 18 C s 217 6.742316 8 C s
416 6.733554 15 C s 188 6.269104 7 C s
97 -5.557042 4 C s 220 5.581749 8 C pz
358 5.142926 13 C s 155 4.938579 6 C s
Vector 282 Occ=0.000000D+00 E= 6.717076D-01
MO Center= 5.7D-01, 6.6D-01, 7.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 7.775731 15 C s 507 7.187891 18 C s
329 -5.877521 12 C s 358 5.844789 13 C s
794 -4.801367 42 H s 307 4.052076 11 C pz
68 -3.975297 3 C s 478 -3.927571 17 C s
97 3.893313 4 C s 334 -3.803809 12 C px
Vector 283 Occ=0.000000D+00 E= 6.754429D-01
MO Center= -5.9D-01, -1.1D+00, -1.3D+00, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 9.293843 9 C s 14 8.961368 1 C s
217 -6.666663 8 C s 188 -6.066253 7 C s
213 -5.741375 8 C s 300 -5.618377 11 C s
271 5.545280 10 C s 277 -5.341376 10 C py
10 5.041331 1 C s 305 -4.850675 11 C px
Vector 284 Occ=0.000000D+00 E= 6.804397D-01
MO Center= -9.7D-01, -1.2D+00, -2.2D+00, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -8.949000 4 C s 191 -8.933001 7 C pz
43 8.487496 2 C s 74 8.423915 3 C py
68 8.072051 3 C s 184 6.833238 7 C s
190 -6.775740 7 C py 188 6.073198 7 C s
213 -6.097397 8 C s 133 -5.959325 5 C pz
Vector 285 Occ=0.000000D+00 E= 6.849387D-01
MO Center= 7.7D-01, 1.1D+00, 1.5D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
394 7.259905 14 C pz 278 5.733511 10 C pz
421 -5.599296 15 C px 276 5.071988 10 C px
43 4.933644 2 C s 14 -4.898250 1 C s
478 4.442412 17 C s 248 4.200558 9 C py
507 -3.825216 18 C s 189 3.738226 7 C px
Vector 286 Occ=0.000000D+00 E= 6.892124D-01
MO Center= -6.9D-01, -1.2D+00, -1.6D+00, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
478 7.624269 17 C s 242 5.985356 9 C s
101 -5.747766 4 C s 72 -5.309186 3 C s
97 -5.034700 4 C s 104 4.876486 4 C pz
162 -4.679405 6 C pz 73 -4.622823 3 C px
220 -4.620609 8 C pz 14 -4.582357 1 C s
Vector 287 Occ=0.000000D+00 E= 6.958599D-01
MO Center= 8.2D-01, 1.6D+00, 2.6D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
478 21.682951 17 C s 365 -10.733514 13 C pz
358 -9.195714 13 C s 219 8.227143 8 C py
220 7.485320 8 C pz 249 7.522726 9 C pz
188 7.217023 7 C s 217 7.133171 8 C s
159 6.287695 6 C s 362 -6.224137 13 C s
Vector 288 Occ=0.000000D+00 E= 6.965464D-01
MO Center= -1.1D+00, -2.2D+00, -3.3D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.203738 2 C s 133 -12.969880 5 C pz
101 -10.844042 4 C s 188 8.543909 7 C s
104 8.024109 4 C pz 39 7.084266 2 C s
103 -6.621894 4 C py 220 -6.331120 8 C pz
74 6.280481 3 C py 160 -5.743879 6 C px
Vector 289 Occ=0.000000D+00 E= 6.998957D-01
MO Center= 3.5D-01, 3.9D-01, -5.3D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.746273 2 C s 334 9.049567 12 C px
104 -8.247397 4 C pz 394 -8.243908 14 C pz
14 -8.200195 1 C s 101 -8.141442 4 C s
478 7.817040 17 C s 249 -7.322306 9 C pz
421 -6.617580 15 C px 794 6.251409 42 H s
Vector 290 Occ=0.000000D+00 E= 7.027772D-01
MO Center= 4.4D-01, 7.0D-01, 4.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
478 8.308996 17 C s 220 -8.111512 8 C pz
159 -7.494320 6 C s 276 -7.515532 10 C px
246 7.404145 9 C s 219 -7.232563 8 C py
188 -6.285625 7 C s 101 -5.964016 4 C s
68 -5.600811 3 C s 334 -5.479536 12 C px
Vector 291 Occ=0.000000D+00 E= 7.045293D-01
MO Center= -5.4D-02, -2.2D-01, -7.9D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.277141 2 C s 478 -13.140995 17 C s
101 -12.606338 4 C s 14 -9.664954 1 C s
188 9.700298 7 C s 248 8.366561 9 C py
217 8.278366 8 C s 278 8.053161 10 C pz
184 -6.822926 7 C s 246 -6.666718 9 C s
Vector 292 Occ=0.000000D+00 E= 7.114440D-01
MO Center= -5.6D-01, -5.0D-01, -1.0D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.802327 1 C s 97 -6.969500 4 C s
191 6.113216 7 C pz 278 5.973462 10 C pz
126 5.576207 5 C s 213 5.583591 8 C s
39 5.046802 2 C s 72 -4.957224 3 C s
155 4.877976 6 C s 300 4.885899 11 C s
Vector 293 Occ=0.000000D+00 E= 7.184454D-01
MO Center= 1.4D-01, 4.9D-01, 9.7D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -12.187819 2 C s 14 11.401172 1 C s
394 -10.539037 14 C pz 249 10.006759 9 C pz
329 9.242110 12 C s 219 9.169674 8 C py
159 8.906972 6 C s 191 8.884520 7 C pz
423 7.974110 15 C pz 474 -7.306847 17 C s
Vector 294 Occ=0.000000D+00 E= 7.197246D-01
MO Center= -5.7D-01, -9.9D-01, -1.9D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.576069 2 C s 220 -7.938315 8 C pz
72 6.247778 3 C s 421 6.107241 15 C px
276 -5.803405 10 C px 334 -5.828459 12 C px
219 -5.596013 8 C py 246 5.302574 9 C s
189 -5.236607 7 C px 277 -5.099358 10 C py
Vector 295 Occ=0.000000D+00 E= 7.225467D-01
MO Center= -6.6D-01, -8.2D-01, -1.3D+00, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.126835 2 C s 159 -9.941777 6 C s
72 9.585894 3 C s 478 9.076961 17 C s
14 -7.939265 1 C s 271 7.307831 10 C s
387 -6.036361 14 C s 247 -5.483026 9 C px
278 -5.236314 10 C pz 162 4.854182 6 C pz
Vector 296 Occ=0.000000D+00 E= 7.266640D-01
MO Center= 4.1D-01, 8.7D-01, 8.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 10.277070 8 C pz 249 -8.571559 9 C pz
43 -7.023518 2 C s 307 -6.285911 11 C pz
300 5.192688 11 C s 247 5.112563 9 C px
744 -4.847699 37 H s 305 4.519788 11 C px
101 4.421507 4 C s 387 -4.357902 14 C s
Vector 297 Occ=0.000000D+00 E= 7.347087D-01
MO Center= -9.7D-01, -1.1D+00, -2.1D+00, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.717108 4 C s 43 -17.879765 2 C s
188 -14.598302 7 C s 191 11.961904 7 C pz
72 10.638812 3 C s 14 9.245452 1 C s
133 9.165812 5 C pz 189 8.535909 7 C px
217 -8.144792 8 C s 155 7.809938 6 C s
Vector 298 Occ=0.000000D+00 E= 7.380380D-01
MO Center= -2.5D-01, 1.6D-01, -1.6D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.989331 7 C s 43 16.337968 2 C s
246 -15.889438 9 C s 278 14.472423 10 C pz
217 13.818119 8 C s 248 12.603058 9 C py
219 11.629401 8 C py 276 11.671390 10 C px
159 11.478595 6 C s 72 -9.844534 3 C s
Vector 299 Occ=0.000000D+00 E= 7.443406D-01
MO Center= -1.0D+00, -2.1D+00, -2.1D+00, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.899336 1 C s 39 -9.052859 2 C s
43 8.936568 2 C s 72 8.629919 3 C s
159 -7.723979 6 C s 219 -7.200226 8 C py
103 7.074970 4 C py 14 -6.950095 1 C s
188 -5.893652 7 C s 126 -5.357689 5 C s
Vector 300 Occ=0.000000D+00 E= 7.477729D-01
MO Center= -4.1D-01, -2.0D-01, -8.2D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.994864 1 C s 248 -10.385543 9 C py
43 -9.761536 2 C s 188 -9.377909 7 C s
247 -8.347511 9 C px 190 -8.115162 7 C py
217 -8.111887 8 C s 68 7.751157 3 C s
155 7.031567 6 C s 191 -5.638299 7 C pz
Vector 301 Occ=0.000000D+00 E= 7.581541D-01
MO Center= -4.6D-01, -8.4D-01, -1.5D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.860149 1 C s 416 -8.671493 15 C s
242 6.272101 9 C s 190 5.396571 7 C py
188 -5.327630 7 C s 248 5.172536 9 C py
74 4.979503 3 C py 10 -4.692978 1 C s
278 4.570269 10 C pz 191 4.333097 7 C pz
Vector 302 Occ=0.000000D+00 E= 7.618683D-01
MO Center= 2.2D-02, -4.5D-01, -3.8D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.692187 4 C s 43 -11.248370 2 C s
74 -9.591525 3 C py 14 -9.512754 1 C s
72 9.039019 3 C s 474 -7.371372 17 C s
387 6.893369 14 C s 191 6.512054 7 C pz
278 5.608915 10 C pz 45 -5.572533 2 C py
Vector 303 Occ=0.000000D+00 E= 7.633843D-01
MO Center= 3.0D-01, 3.2D-01, 5.0D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.400904 1 C s 101 -4.847949 4 C s
72 -4.687656 3 C s 68 4.052699 3 C s
74 3.644836 3 C py 278 -3.349813 10 C pz
506 -3.337396 18 C pz 387 -3.074311 14 C s
242 2.833391 9 C s 565 2.809112 20 O s
Vector 304 Occ=0.000000D+00 E= 7.732467D-01
MO Center= 5.6D-01, 3.3D-01, 3.5D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
474 14.720342 17 C s 387 -10.354242 14 C s
184 8.463147 7 C s 126 -8.078522 5 C s
358 7.657301 13 C s 101 7.096891 4 C s
213 -7.081530 8 C s 43 -6.680013 2 C s
300 5.746886 11 C s 449 -5.563929 16 O s
Vector 305 Occ=0.000000D+00 E= 7.762801D-01
MO Center= -1.1D+00, -2.0D+00, -2.7D+00, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.206597 4 C s 43 -17.663577 2 C s
72 16.406186 3 C s 68 -9.791614 3 C s
39 9.496287 2 C s 162 9.491387 6 C pz
14 -8.607250 1 C s 217 -8.036762 8 C s
188 -7.893630 7 C s 45 -7.203789 2 C py
Vector 306 Occ=0.000000D+00 E= 7.784837D-01
MO Center= 1.5D-01, 1.4D-01, -3.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 -7.131827 15 C s 387 7.034984 14 C s
184 6.761266 7 C s 271 6.098968 10 C s
213 -5.909837 8 C s 162 -5.221142 6 C pz
191 4.742718 7 C pz 14 -4.444933 1 C s
190 4.024240 7 C py 74 -3.968936 3 C py
Vector 307 Occ=0.000000D+00 E= 7.843633D-01
MO Center= 5.5D-01, 7.5D-01, 5.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 10.816695 13 C s 416 9.030141 15 C s
329 -8.256779 12 C s 271 -8.003539 10 C s
300 7.458490 11 C s 242 -6.346261 9 C s
387 -5.742971 14 C s 39 4.579028 2 C s
794 -3.765293 42 H s 274 -3.673136 10 C pz
Vector 308 Occ=0.000000D+00 E= 7.957463D-01
MO Center= -6.6D-01, -1.3D+00, -1.8D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.012186 3 C s 416 -5.730083 15 C s
39 -5.050374 2 C s 184 4.832908 7 C s
10 4.679317 1 C s 97 -4.646230 4 C s
300 4.473385 11 C s 358 -4.198040 13 C s
421 3.881858 15 C px 248 -3.854320 9 C py
Vector 309 Occ=0.000000D+00 E= 8.021847D-01
MO Center= -8.9D-01, -1.8D+00, -1.8D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.273837 8 C s 126 6.363609 5 C s
97 -5.838188 4 C s 68 5.413743 3 C s
39 -5.172269 2 C s 358 -4.789904 13 C s
365 3.927959 13 C pz 14 3.821569 1 C s
103 3.783385 4 C py 133 3.606950 5 C pz
Vector 310 Occ=0.000000D+00 E= 8.136433D-01
MO Center= -2.6D-02, -1.8D-01, -9.3D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.801479 5 C s 474 -9.129828 17 C s
271 -8.545869 10 C s 449 7.151001 16 O s
300 6.468716 11 C s 155 -5.952900 6 C s
358 -5.117008 13 C s 365 -5.044319 13 C pz
190 4.889773 7 C py 97 -4.765396 4 C s
Vector 311 Occ=0.000000D+00 E= 8.256207D-01
MO Center= -1.2D-01, -2.0D-01, -3.6D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 11.620086 13 C s 43 -6.830780 2 C s
271 6.468665 10 C s 449 -6.396348 16 O s
101 6.100263 4 C s 329 -5.213294 12 C s
300 5.048027 11 C s 159 3.924560 6 C s
249 3.789814 9 C pz 68 3.487236 3 C s
Vector 312 Occ=0.000000D+00 E= 8.307638D-01
MO Center= -2.1D-01, -5.3D-01, -1.3D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.361612 4 C s 190 5.803613 7 C py
68 -5.267800 3 C s 191 4.740541 7 C pz
39 4.626389 2 C s 133 -4.282117 5 C pz
242 4.300854 9 C s 474 4.154252 17 C s
248 4.092480 9 C py 478 -3.816432 17 C s
Vector 313 Occ=0.000000D+00 E= 8.332278D-01
MO Center= 7.9D-01, 1.1D+00, 1.6D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.217546 7 C s 249 4.046192 9 C pz
190 3.252173 7 C py 478 3.234855 17 C s
155 -3.050939 6 C s 248 2.915251 9 C py
503 2.469186 18 C s 423 2.255984 15 C pz
191 2.183122 7 C pz 159 2.150315 6 C s
Vector 314 Occ=0.000000D+00 E= 8.338622D-01
MO Center= 1.0D+00, 1.2D+00, 1.0D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
474 12.215286 17 C s 329 11.970558 12 C s
126 10.446433 5 C s 191 -7.278824 7 C pz
278 -7.252103 10 C pz 300 -6.766971 11 C s
246 6.426955 9 C s 190 -6.292754 7 C py
248 -6.321266 9 C py 449 -5.922785 16 O s
Vector 315 Occ=0.000000D+00 E= 8.394182D-01
MO Center= -4.1D-01, -1.1D+00, -1.3D+00, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.591441 5 C s 155 -8.837588 6 C s
474 6.275560 17 C s 184 5.051594 7 C s
246 4.833431 9 C s 97 4.641758 4 C s
191 -4.455580 7 C pz 332 -4.199028 12 C pz
248 -4.073197 9 C py 219 -4.014879 8 C py
Vector 316 Occ=0.000000D+00 E= 8.462258D-01
MO Center= 2.1D-01, -7.8D-02, -9.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -7.692899 5 C s 97 7.049644 4 C s
184 -6.383759 7 C s 300 -6.133351 11 C s
155 4.752984 6 C s 329 4.192785 12 C s
271 4.092422 10 C s 162 3.695459 6 C pz
474 3.573833 17 C s 452 -3.513902 16 O pz
Vector 317 Occ=0.000000D+00 E= 8.536734D-01
MO Center= -2.0D-01, -6.8D-01, -9.0D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
474 9.606073 17 C s 155 8.289692 6 C s
184 -8.053059 7 C s 278 6.819334 10 C pz
126 -6.091954 5 C s 300 -6.111185 11 C s
276 5.423048 10 C px 213 5.379140 8 C s
332 -5.223941 12 C pz 246 -5.056537 9 C s
Vector 318 Occ=0.000000D+00 E= 8.593956D-01
MO Center= -4.1D-01, -1.1D+00, -9.8D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 8.281777 13 C s 184 -7.106155 7 C s
449 -5.331837 16 O s 478 5.327047 17 C s
191 -3.986267 7 C pz 190 -3.524431 7 C py
43 -3.228145 2 C s 507 -2.750860 18 C s
246 2.680457 9 C s 126 2.659767 5 C s
Vector 319 Occ=0.000000D+00 E= 8.621603D-01
MO Center= -1.3D-01, -2.5D-01, -6.7D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.301323 5 C s 358 7.479003 13 C s
43 6.810733 2 C s 329 -6.438633 12 C s
213 -5.958736 8 C s 184 -4.954138 7 C s
97 -4.817651 4 C s 474 4.151108 17 C s
101 -4.088559 4 C s 332 -4.045207 12 C pz
Vector 320 Occ=0.000000D+00 E= 8.690509D-01
MO Center= -3.2D-01, -4.2D-01, -7.2D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -8.534754 4 C s 126 8.196368 5 C s
43 8.025513 2 C s 184 -6.711137 7 C s
190 5.916391 7 C py 248 5.689544 9 C py
191 5.414950 7 C pz 276 5.266916 10 C px
246 -4.901402 9 C s 278 4.671664 10 C pz
Vector 321 Occ=0.000000D+00 E= 8.855982D-01
MO Center= -1.2D+00, -1.9D+00, -3.4D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -15.583794 4 C s 68 15.184922 3 C s
43 8.606021 2 C s 39 -7.287794 2 C s
14 -5.377299 1 C s 188 4.615650 7 C s
217 4.577036 8 C s 160 -4.435626 6 C px
184 4.380700 7 C s 101 -3.673619 4 C s
Vector 322 Occ=0.000000D+00 E= 8.883448D-01
MO Center= -1.0D+00, -1.6D+00, -3.1D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.709072 2 C s 271 -5.252850 10 C s
474 4.913869 17 C s 101 -4.869673 4 C s
39 -4.489847 2 C s 68 4.450001 3 C s
133 -4.045751 5 C pz 184 3.855474 7 C s
300 -3.760996 11 C s 449 -3.564995 16 O s
Vector 323 Occ=0.000000D+00 E= 8.996282D-01
MO Center= -4.8D-01, -2.7D-01, -3.3D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
474 6.447710 17 C s 419 6.279131 15 C pz
274 5.701533 10 C pz 301 -5.207045 11 C px
278 5.122646 10 C pz 68 4.961816 3 C s
97 -4.804003 4 C s 213 4.584377 8 C s
332 -4.548742 12 C pz 272 -3.990515 10 C px
Vector 324 Occ=0.000000D+00 E= 9.068538D-01
MO Center= -1.0D+00, -1.9D+00, -1.5D+00, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.799740 8 C s 449 -5.775141 16 O s
271 -5.036172 10 C s 387 4.885430 14 C s
419 -4.224786 15 C pz 189 -3.725129 7 C px
43 -3.625478 2 C s 278 -3.232065 10 C pz
361 3.145467 13 C pz 359 3.098784 13 C px
Vector 325 Occ=0.000000D+00 E= 9.103164D-01
MO Center= 4.5D-01, 6.8D-01, 8.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 12.752249 9 C s 213 -10.270120 8 C s
474 7.693821 17 C s 184 6.840118 7 C s
387 5.858667 14 C s 416 -4.816810 15 C s
449 -4.441810 16 O s 272 3.836394 10 C px
249 -3.470246 9 C pz 503 -3.400204 18 C s
Vector 326 Occ=0.000000D+00 E= 9.129129D-01
MO Center= -8.0D-01, -1.4D+00, -1.8D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 13.721076 8 C s 155 -8.520507 6 C s
242 -8.502565 9 C s 271 -8.143532 10 C s
184 6.265861 7 C s 449 -6.046124 16 O s
244 3.936247 9 C py 359 3.860235 13 C px
209 -3.370132 8 C s 365 3.290788 13 C pz
Vector 327 Occ=0.000000D+00 E= 9.319551D-01
MO Center= 8.0D-02, -2.8D-01, -4.5D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 7.732548 14 C s 474 5.890936 17 C s
359 5.772088 13 C px 449 -5.262427 16 O s
184 4.841186 7 C s 68 -4.302647 3 C s
249 3.890698 9 C pz 215 3.699053 8 C py
104 3.551368 4 C pz 161 3.564157 6 C py
Vector 328 Occ=0.000000D+00 E= 9.407545D-01
MO Center= -5.1D-02, 1.7D-01, 2.8D-01, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
474 6.153226 17 C s 242 -5.114032 9 C s
449 -4.637154 16 O s 478 4.561025 17 C s
155 -4.072360 6 C s 419 -3.601614 15 C pz
126 3.418666 5 C s 358 3.433212 13 C s
39 -3.298597 2 C s 506 3.025776 18 C pz
Vector 329 Occ=0.000000D+00 E= 9.460877D-01
MO Center= 6.4D-01, 1.1D+00, 1.5D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 8.285409 14 C s 474 7.133131 17 C s
329 -6.275733 12 C s 242 -5.821042 9 C s
213 5.516504 8 C s 478 4.737975 17 C s
506 4.222963 18 C pz 388 4.185030 14 C px
361 -4.146207 13 C pz 417 -4.141871 15 C px
Vector 330 Occ=0.000000D+00 E= 9.519819D-01
MO Center= 1.4D-01, 4.8D-03, 9.8D-02, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.218417 6 C s 126 -7.421828 5 C s
449 -7.129766 16 O s 184 -5.507802 7 C s
39 4.814259 2 C s 359 4.412608 13 C px
300 -4.388551 11 C s 474 4.301365 17 C s
330 -3.354355 12 C px 329 3.153431 12 C s
Vector 331 Occ=0.000000D+00 E= 9.629981D-01
MO Center= -2.8D-02, -1.9D-02, -1.3D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 -5.038221 13 C s 155 4.638021 6 C s
101 4.457821 4 C s 43 -4.149089 2 C s
184 -4.011896 7 C s 387 3.975264 14 C s
190 -3.715140 7 C py 634 -3.729369 26 H s
271 3.368903 10 C s 72 3.316772 3 C s
Vector 332 Occ=0.000000D+00 E= 9.729296D-01
MO Center= 6.4D-01, 1.0D+00, 1.3D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 13.174949 9 C s 213 -9.735867 8 C s
388 6.202600 14 C px 419 5.821290 15 C pz
274 5.049523 10 C pz 184 4.691631 7 C s
278 -4.461556 10 C pz 449 -4.435775 16 O s
329 -3.946397 12 C s 359 3.922028 13 C px
Vector 333 Occ=0.000000D+00 E= 9.795302D-01
MO Center= 5.6D-01, 6.6D-01, 8.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 -8.450449 11 C s 271 7.759647 10 C s
213 -5.226840 8 C s 126 4.678725 5 C s
278 -4.183903 10 C pz 474 4.100175 17 C s
155 -3.944546 6 C s 276 -3.491026 10 C px
358 -3.318351 13 C s 246 2.901722 9 C s
Vector 334 Occ=0.000000D+00 E= 9.881769D-01
MO Center= 7.1D-01, 8.9D-01, 1.2D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 5.500744 10 C pz 271 5.446590 10 C s
474 5.341874 17 C s 419 4.831862 15 C pz
388 4.663974 14 C px 39 -4.583425 2 C s
68 4.534682 3 C s 278 -4.474522 10 C pz
276 -4.152059 10 C px 359 3.899294 13 C px
Vector 335 Occ=0.000000D+00 E= 9.896039D-01
MO Center= -1.2D+00, -2.1D+00, -2.9D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.720583 6 C s 68 6.252674 3 C s
39 -6.058649 2 C s 416 4.319358 15 C s
300 -4.142260 11 C s 278 -3.881173 10 C pz
159 -3.790490 6 C s 126 -3.682821 5 C s
10 3.113553 1 C s 74 3.058045 3 C py
Vector 336 Occ=0.000000D+00 E= 9.986060D-01
MO Center= 8.4D-01, 1.5D+00, 2.2D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 -5.363864 13 C s 329 5.303448 12 C s
242 4.672883 9 C s 39 -3.892513 2 C s
68 3.787346 3 C s 361 3.601998 13 C pz
416 -3.422535 15 C s 274 3.200669 10 C pz
300 -3.055558 11 C s 249 -2.868887 9 C pz
Vector 337 Occ=0.000000D+00 E= 1.004796D+00
MO Center= 3.2D-01, 2.3D-01, -5.2D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.313675 3 C s 155 6.434333 6 C s
97 -5.790789 4 C s 101 5.531408 4 C s
416 -5.468359 15 C s 43 -4.462154 2 C s
39 -4.398576 2 C s 390 -3.742425 14 C pz
184 -2.928964 7 C s 387 2.764192 14 C s
Vector 338 Occ=0.000000D+00 E= 1.013347D+00
MO Center= -5.2D-01, -1.1D+00, -1.9D+00, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 -6.615249 15 C s 300 6.427279 11 C s
97 4.663009 4 C s 272 -4.609187 10 C px
213 4.546189 8 C s 242 -4.420838 9 C s
101 -4.281260 4 C s 329 -4.251570 12 C s
387 3.773734 14 C s 126 -3.432700 5 C s
Vector 339 Occ=0.000000D+00 E= 1.017988D+00
MO Center= -1.3D+00, -2.7D+00, -2.6D+00, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.773375 2 C s 97 5.498228 4 C s
634 -4.123521 26 H s 126 -3.817410 5 C s
14 3.736949 1 C s 358 -3.474894 13 C s
329 3.198731 12 C s 40 -2.843086 2 C px
248 2.816464 9 C py 242 -2.779538 9 C s
Vector 340 Occ=0.000000D+00 E= 1.030768D+00
MO Center= -1.1D-01, -4.7D-01, -6.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.954032 4 C s 68 -6.607067 3 C s
39 6.196011 2 C s 184 5.639110 7 C s
474 3.687615 17 C s 213 -3.662407 8 C s
394 -3.160278 14 C pz 43 -2.988244 2 C s
478 2.873281 17 C s 278 -2.630802 10 C pz
Vector 341 Occ=0.000000D+00 E= 1.031737D+00
MO Center= 7.8D-01, 1.3D+00, 2.0D+00, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.605762 9 C s 213 -7.308019 8 C s
478 -6.820042 17 C s 97 5.133748 4 C s
507 4.707753 18 C s 155 -4.491371 6 C s
68 -4.307894 3 C s 361 4.249989 13 C pz
184 3.851987 7 C s 503 3.761434 18 C s
Vector 342 Occ=0.000000D+00 E= 1.038447D+00
MO Center= -2.6D-01, -1.1D-01, -1.2D-01, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 11.541893 13 C s 213 9.673639 8 C s
329 -9.105754 12 C s 271 -7.561611 10 C s
387 -6.556305 14 C s 300 6.520428 11 C s
126 -6.074327 5 C s 474 5.447562 17 C s
416 5.197899 15 C s 359 -4.217581 13 C px
Vector 343 Occ=0.000000D+00 E= 1.047105D+00
MO Center= 5.9D-01, 1.3D+00, 1.5D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 -7.151445 15 C s 300 6.960938 11 C s
184 -6.099147 7 C s 272 -5.206004 10 C px
387 4.966634 14 C s 242 -4.727632 9 C s
507 -4.505176 18 C s 245 -4.172475 9 C pz
155 3.861478 6 C s 271 3.638965 10 C s
Vector 344 Occ=0.000000D+00 E= 1.053923D+00
MO Center= 6.8D-01, 1.9D+00, 3.1D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
503 5.137479 18 C s 416 -4.990248 15 C s
271 4.654451 10 C s 242 -4.080505 9 C s
387 4.000141 14 C s 507 3.944415 18 C s
794 -3.677297 42 H s 565 -3.658360 20 O s
536 -3.315531 19 O s 126 -3.176691 5 C s
Vector 345 Occ=0.000000D+00 E= 1.056554D+00
MO Center= 4.3D-01, 9.1D-01, 7.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 7.803280 10 C s 97 6.169855 4 C s
358 -5.950777 13 C s 416 -5.950470 15 C s
126 -4.326563 5 C s 329 4.338811 12 C s
419 3.609628 15 C pz 536 3.332401 19 O s
274 3.122750 10 C pz 794 2.963534 42 H s
Vector 346 Occ=0.000000D+00 E= 1.061444D+00
MO Center= 6.2D-01, 1.3D+00, 1.7D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.398803 9 C s 507 -6.839809 18 C s
184 6.306156 7 C s 503 -6.069096 18 C s
536 4.867734 19 O s 213 -4.210446 8 C s
97 4.081755 4 C s 271 -3.519972 10 C s
155 -3.259585 6 C s 300 -2.892938 11 C s
Vector 347 Occ=0.000000D+00 E= 1.068279D+00
MO Center= 1.8D-01, 5.6D-01, 3.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 11.830168 11 C s 271 -9.097444 10 C s
329 -8.160087 12 C s 358 7.543378 13 C s
278 5.074286 10 C pz 272 -4.442772 10 C px
301 -4.342926 11 C px 213 4.006037 8 C s
97 3.941069 4 C s 330 3.915534 12 C px
Vector 348 Occ=0.000000D+00 E= 1.073518D+00
MO Center= -4.3D-02, 1.1D-01, -2.5D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.479007 4 C s 155 -6.890653 6 C s
242 -5.725886 9 C s 184 5.605710 7 C s
329 4.872957 12 C s 387 3.943182 14 C s
358 -3.331460 13 C s 272 -3.188510 10 C px
219 3.115632 8 C py 449 -2.956975 16 O s
Vector 349 Occ=0.000000D+00 E= 1.075705D+00
MO Center= 1.0D-03, 8.8D-04, -3.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.769263 7 C s 213 -4.966072 8 C s
97 3.475388 4 C s 155 -3.050052 6 C s
126 -2.944994 5 C s 43 2.782383 2 C s
219 2.784976 8 C py 74 2.595693 3 C py
387 -2.561417 14 C s 185 2.531108 7 C px
Vector 350 Occ=0.000000D+00 E= 1.082405D+00
MO Center= -6.0D-01, -7.4D-01, -1.3D+00, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.138951 8 C s 97 6.202555 4 C s
271 -6.078896 10 C s 329 -5.350997 12 C s
358 4.813475 13 C s 361 -4.718176 13 C pz
126 -4.558497 5 C s 507 3.590921 18 C s
387 -3.490472 14 C s 300 3.218889 11 C s
Vector 351 Occ=0.000000D+00 E= 1.089995D+00
MO Center= 8.2D-01, 1.3D+00, 1.5D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 3.696401 12 C s 416 3.237667 15 C s
43 3.213367 2 C s 213 3.154317 8 C s
190 3.112932 7 C py 249 3.084526 9 C pz
155 -3.027959 6 C s 358 -2.838587 13 C s
248 2.811992 9 C py 126 2.319042 5 C s
Vector 352 Occ=0.000000D+00 E= 1.100413D+00
MO Center= -1.3D+00, -2.5D+00, -2.4D+00, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 9.304445 9 C s 213 -5.282951 8 C s
416 -4.753047 15 C s 419 4.710621 15 C pz
274 4.541259 10 C pz 126 3.909977 5 C s
184 3.208191 7 C s 188 -3.206969 7 C s
238 -2.684936 9 C s 247 -2.631261 9 C px
Vector 353 Occ=0.000000D+00 E= 1.103981D+00
MO Center= 1.7D-01, 3.0D-01, 1.2D+00, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 10.600494 10 C s 416 -9.533078 15 C s
358 -8.115136 13 C s 387 8.074759 14 C s
329 7.537922 12 C s 300 -7.174625 11 C s
155 7.092766 6 C s 184 -7.015030 7 C s
507 -5.341465 18 C s 43 -4.091280 2 C s
Vector 354 Occ=0.000000D+00 E= 1.109058D+00
MO Center= -1.6D-01, -3.7D-01, 8.2D-02, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 9.054815 9 C s 358 -5.723598 13 C s
274 5.282867 10 C pz 213 -5.195482 8 C s
300 -4.456591 11 C s 416 -4.359041 15 C s
329 4.148948 12 C s 474 -4.095101 17 C s
507 3.341022 18 C s 449 3.273664 16 O s
Vector 355 Occ=0.000000D+00 E= 1.113725D+00
MO Center= 6.7D-02, 1.1D-01, 8.0D-01, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 10.733506 11 C s 358 8.221553 13 C s
271 -7.755190 10 C s 416 7.158796 15 C s
329 -6.774987 12 C s 478 -6.498949 17 C s
387 -6.104762 14 C s 272 -5.347621 10 C px
507 4.573933 18 C s 97 -4.120841 4 C s
Vector 356 Occ=0.000000D+00 E= 1.115872D+00
MO Center= -5.7D-01, -1.1D+00, -1.1D+00, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.275242 6 C s 242 -6.210042 9 C s
213 5.756475 8 C s 184 -5.557903 7 C s
416 5.527958 15 C s 97 -4.020526 4 C s
274 -3.691687 10 C pz 188 3.224438 7 C s
14 -3.091638 1 C s 219 3.047896 8 C py
Vector 357 Occ=0.000000D+00 E= 1.122313D+00
MO Center= -8.4D-01, -1.4D+00, -2.2D+00, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.853212 5 C s 97 -9.917016 4 C s
184 8.720117 7 C s 155 -7.979491 6 C s
68 4.768300 3 C s 213 -4.445299 8 C s
274 4.438766 10 C pz 39 -4.310127 2 C s
122 -3.980263 5 C s 478 3.779815 17 C s
Vector 358 Occ=0.000000D+00 E= 1.123573D+00
MO Center= -1.1D+00, -1.9D+00, -1.7D+00, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.373638 5 C s 155 -6.085436 6 C s
300 -4.338381 11 C s 419 -3.593592 15 C pz
242 -3.454840 9 C s 507 -3.187696 18 C s
68 -3.092107 3 C s 74 2.917029 3 C py
387 2.762170 14 C s 70 -2.731986 3 C py
Vector 359 Occ=0.000000D+00 E= 1.127717D+00
MO Center= -1.3D+00, -2.4D+00, -2.4D+00, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.498245 10 C s 478 5.111057 17 C s
714 -3.980351 34 H s 329 3.678008 12 C s
68 -3.122974 3 C s 358 -3.105552 13 C s
14 -3.028927 1 C s 507 -2.953248 18 C s
416 -2.792206 15 C s 10 -2.687804 1 C s
Vector 360 Occ=0.000000D+00 E= 1.137826D+00
MO Center= 3.2D-01, 5.9D-01, 1.2D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 16.381030 15 C s 300 16.280267 11 C s
358 14.085859 13 C s 329 -13.160634 12 C s
271 -12.378984 10 C s 387 -12.288666 14 C s
274 -11.256835 10 C pz 242 -10.876149 9 C s
303 7.864380 11 C pz 272 -7.548388 10 C px
Vector 361 Occ=0.000000D+00 E= 1.143068D+00
MO Center= 1.2D-02, 2.9D-01, 2.1D-01, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.811986 10 C s 478 -4.643016 17 C s
507 4.202478 18 C s 242 -4.033686 9 C s
300 -3.501684 11 C s 387 3.165775 14 C s
43 2.899150 2 C s 162 -2.465672 6 C pz
126 2.444154 5 C s 184 2.430281 7 C s
Vector 362 Occ=0.000000D+00 E= 1.147253D+00
MO Center= -1.2D+00, -2.5D+00, -2.3D+00, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.264177 11 C s 329 -6.729155 12 C s
68 6.291759 3 C s 39 -4.661891 2 C s
271 -4.562523 10 C s 507 -3.543587 18 C s
358 3.518348 13 C s 274 3.244451 10 C pz
249 -3.221651 9 C pz 213 3.114592 8 C s
Vector 363 Occ=0.000000D+00 E= 1.154017D+00
MO Center= 3.2D-01, 6.9D-01, 1.6D+00, r^2= 3.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 13.634312 11 C s 329 -11.820910 12 C s
358 11.813113 13 C s 387 -11.200403 14 C s
416 9.661348 15 C s 271 -8.904586 10 C s
303 5.713752 11 C pz 274 -5.648583 10 C pz
272 -5.502560 10 C px 242 -5.129924 9 C s
Vector 364 Occ=0.000000D+00 E= 1.156329D+00
MO Center= 6.8D-01, 1.6D+00, 2.8D+00, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 11.484216 15 C s 274 -6.373170 10 C pz
387 -6.349288 14 C s 242 -6.026943 9 C s
561 -5.776438 20 O s 503 5.417979 18 C s
417 4.377325 15 C px 213 3.869572 8 C s
68 3.694441 3 C s 390 3.463880 14 C pz
Vector 365 Occ=0.000000D+00 E= 1.162243D+00
MO Center= -1.6D+00, -3.2D+00, -3.5D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
507 3.430305 18 C s 42 -2.944720 2 C pz
68 -2.900669 3 C s 162 -2.703994 6 C pz
71 2.350413 3 C pz 478 -2.228346 17 C s
10 -2.026912 1 C s 104 -2.010210 4 C pz
416 1.951126 15 C s 161 -1.905845 6 C py
Vector 366 Occ=0.000000D+00 E= 1.168788D+00
MO Center= 1.1D+00, 1.8D+00, 2.2D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 12.400218 11 C s 329 -10.683052 12 C s
358 9.145388 13 C s 271 -9.013322 10 C s
213 -6.515313 8 C s 242 6.540214 9 C s
272 -4.721799 10 C px 184 4.082975 7 C s
478 -3.528297 17 C s 303 3.095805 11 C pz
Vector 367 Occ=0.000000D+00 E= 1.169305D+00
MO Center= -1.3D+00, -1.9D+00, -3.1D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -11.724072 7 C s 155 10.899873 6 C s
126 -7.192781 5 C s 213 6.849200 8 C s
43 -6.795334 2 C s 271 5.787902 10 C s
101 4.277492 4 C s 97 4.247130 4 C s
242 -4.254827 9 C s 329 4.017482 12 C s
Vector 368 Occ=0.000000D+00 E= 1.175461D+00
MO Center= -6.2D-01, -9.7D-01, -1.4D+00, r^2= 3.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -7.511122 9 C s 213 7.149992 8 C s
271 4.618134 10 C s 329 3.022526 12 C s
97 -2.977958 4 C s 184 -2.934586 7 C s
219 2.352844 8 C py 507 2.333311 18 C s
75 -2.254975 3 C pz 71 -2.227655 3 C pz
Vector 369 Occ=0.000000D+00 E= 1.179614D+00
MO Center= -7.4D-01, -1.5D+00, -1.2D+00, r^2= 3.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 13.419420 12 C s 416 -10.905272 15 C s
300 -10.732986 11 C s 271 10.069364 10 C s
358 -7.216939 13 C s 184 -5.669772 7 C s
387 5.341793 14 C s 303 -5.275549 11 C pz
330 -4.762699 12 C px 274 4.230137 10 C pz
Vector 370 Occ=0.000000D+00 E= 1.182531D+00
MO Center= -7.9D-02, 3.8D-02, -8.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 9.321078 12 C s 300 -8.077825 11 C s
155 -5.784985 6 C s 272 4.887989 10 C px
220 -4.840522 8 C pz 330 -3.451031 12 C px
39 -3.296162 2 C s 273 3.276684 10 C py
156 3.208687 6 C px 184 3.175907 7 C s
Vector 371 Occ=0.000000D+00 E= 1.189132D+00
MO Center= -9.5D-01, -1.6D+00, -2.8D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 8.109327 12 C s 242 -5.609378 9 C s
271 4.204957 10 C s 39 3.856968 2 C s
68 -3.652320 3 C s 249 -3.185255 9 C pz
220 3.163064 8 C pz 97 2.995660 4 C s
213 2.450928 8 C s 126 -2.368448 5 C s
Vector 372 Occ=0.000000D+00 E= 1.190670D+00
MO Center= 1.2D-01, 6.7D-01, 1.2D+00, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 9.378243 11 C s 416 8.527655 15 C s
329 -6.839528 12 C s 271 -6.432024 10 C s
387 -6.407934 14 C s 503 -6.016542 18 C s
358 5.686172 13 C s 532 4.845909 19 O s
303 4.124792 11 C pz 274 -3.654818 10 C pz
Vector 373 Occ=0.000000D+00 E= 1.194310D+00
MO Center= -1.8D-01, -4.9D-02, -3.0D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 13.608926 15 C s 387 -9.201122 14 C s
358 9.143666 13 C s 329 -8.108068 12 C s
126 5.803795 5 C s 300 5.491565 11 C s
274 -5.445282 10 C pz 271 -4.814937 10 C s
390 4.462368 14 C pz 417 4.203045 15 C px
Vector 374 Occ=0.000000D+00 E= 1.198712D+00
MO Center= -7.7D-01, -1.0D+00, -2.0D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 13.293584 11 C s 387 -11.078481 14 C s
184 -8.608272 7 C s 416 8.291311 15 C s
155 8.057475 6 C s 358 7.414722 13 C s
213 6.555930 8 C s 329 -5.981210 12 C s
242 -5.860964 9 C s 126 -5.762059 5 C s
Vector 375 Occ=0.000000D+00 E= 1.201893D+00
MO Center= 4.6D-01, 6.6D-01, 5.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 16.368557 12 C s 358 -14.837635 13 C s
416 -13.434220 15 C s 387 12.316643 14 C s
300 -8.169402 11 C s 271 6.942608 10 C s
478 -6.442984 17 C s 417 -5.296880 15 C px
361 5.200745 13 C pz 390 -5.177634 14 C pz
Vector 376 Occ=0.000000D+00 E= 1.205204D+00
MO Center= 3.0D-01, 8.5D-01, 1.1D+00, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 18.327398 14 C s 271 10.272270 10 C s
300 -9.836391 11 C s 329 9.311495 12 C s
358 -9.021961 13 C s 213 7.750845 8 C s
478 -7.106838 17 C s 416 -6.302263 15 C s
242 -5.988295 9 C s 390 -5.827714 14 C pz
Vector 377 Occ=0.000000D+00 E= 1.208264D+00
MO Center= 4.5D-02, 1.8D-01, -2.0D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 11.880495 12 C s 416 -11.920043 15 C s
387 11.618785 14 C s 300 -10.795492 11 C s
274 8.268736 10 C pz 271 7.559125 10 C s
390 -6.040237 14 C pz 303 -5.660215 11 C pz
417 -4.952249 15 C px 474 -4.641169 17 C s
Vector 378 Occ=0.000000D+00 E= 1.212724D+00
MO Center= -5.2D-01, -7.2D-01, -1.6D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 11.964518 14 C s 155 -9.250502 6 C s
416 -8.128129 15 C s 271 7.761658 10 C s
97 5.791578 4 C s 188 5.810380 7 C s
101 -5.308359 4 C s 390 -5.261113 14 C pz
507 5.126823 18 C s 242 -4.799637 9 C s
Vector 379 Occ=0.000000D+00 E= 1.220615D+00
MO Center= 5.5D-01, 7.5D-01, 8.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 -14.489624 13 C s 387 13.685727 14 C s
329 13.535017 12 C s 416 -12.127276 15 C s
271 11.731464 10 C s 274 6.576628 10 C pz
390 -6.010705 14 C pz 300 -5.580236 11 C s
417 -5.055128 15 C px 361 5.022813 13 C pz
Vector 380 Occ=0.000000D+00 E= 1.225544D+00
MO Center= -2.3D-01, -8.3D-01, -7.9D-01, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 -12.251744 15 C s 387 12.007588 14 C s
329 7.485158 12 C s 300 -7.256997 11 C s
271 6.614025 10 C s 14 5.641661 1 C s
390 -5.338261 14 C pz 155 4.982314 6 C s
359 4.831764 13 C px 361 4.677073 13 C pz
Vector 381 Occ=0.000000D+00 E= 1.226266D+00
MO Center= -1.3D+00, -2.2D+00, -2.5D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 9.122144 11 C s 97 7.508051 4 C s
68 -5.293666 3 C s 14 -4.298698 1 C s
387 -4.097999 14 C s 155 -3.942370 6 C s
329 -3.871464 12 C s 634 3.770415 26 H s
271 -3.662534 10 C s 303 2.970550 11 C pz
Vector 382 Occ=0.000000D+00 E= 1.230205D+00
MO Center= -1.1D+00, -2.1D+00, -2.5D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 9.367200 11 C s 271 -6.416568 10 C s
14 6.345050 1 C s 68 -5.310229 3 C s
43 -5.161243 2 C s 478 -4.336823 17 C s
358 4.169183 13 C s 272 -3.800248 10 C px
10 3.135179 1 C s 387 -2.945296 14 C s
Vector 383 Occ=0.000000D+00 E= 1.237708D+00
MO Center= -6.6D-01, -1.0D+00, -1.6D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 7.734752 14 C s 329 5.431208 12 C s
300 -5.286697 11 C s 126 -4.916665 5 C s
43 -4.564256 2 C s 474 -3.823458 17 C s
271 3.532108 10 C s 39 -3.262552 2 C s
213 -3.184188 8 C s 359 3.145516 13 C px
Vector 384 Occ=0.000000D+00 E= 1.239550D+00
MO Center= -5.1D-01, -1.1D+00, -8.2D-01, r^2= 3.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.834615 2 C s 478 -5.942568 17 C s
97 5.215978 4 C s 14 -4.585474 1 C s
271 -4.343496 10 C s 188 4.169839 7 C s
10 -3.859631 1 C s 242 3.874002 9 C s
365 3.781559 13 C pz 416 3.482383 15 C s
Vector 385 Occ=0.000000D+00 E= 1.246335D+00
MO Center= 2.8D-01, 3.2D-01, 5.3D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 10.674670 15 C s 271 -7.620011 10 C s
300 -5.067951 11 C s 387 -4.498785 14 C s
503 -4.430063 18 C s 274 -3.731604 10 C pz
14 3.108011 1 C s 242 3.111541 9 C s
332 -3.062122 12 C pz 358 2.899528 13 C s
Vector 386 Occ=0.000000D+00 E= 1.252272D+00
MO Center= -6.2D-01, -1.3D+00, -2.1D+00, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 5.817327 13 C s 271 -5.059893 10 C s
97 4.426606 4 C s 126 -3.966480 5 C s
300 3.925853 11 C s 155 3.414776 6 C s
98 -3.139609 4 C px 329 3.045009 12 C s
104 -2.629032 4 C pz 71 2.525540 3 C pz
Vector 387 Occ=0.000000D+00 E= 1.254881D+00
MO Center= 2.7D-01, -6.1D-03, 1.7D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 14.435028 14 C s 416 -13.870920 15 C s
329 11.432744 12 C s 478 -11.029212 17 C s
242 -10.940716 9 C s 271 9.385007 10 C s
300 -7.283346 11 C s 390 -6.608946 14 C pz
507 5.316457 18 C s 358 -4.451723 13 C s
Vector 388 Occ=0.000000D+00 E= 1.259647D+00
MO Center= -5.6D-01, -9.2D-01, -1.9D+00, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 10.498707 13 C s 271 -8.963013 10 C s
300 8.819037 11 C s 242 -6.205930 9 C s
416 5.655326 15 C s 387 -5.519089 14 C s
213 4.946276 8 C s 272 -3.551866 10 C px
127 -2.928821 5 C px 417 2.685325 15 C px
Vector 389 Occ=0.000000D+00 E= 1.261578D+00
MO Center= -3.1D-01, -9.5D-01, -7.7D-01, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 8.968994 13 C s 271 -6.345894 10 C s
507 -5.660186 18 C s 478 5.545957 17 C s
274 -3.125861 10 C pz 561 -2.801193 20 O s
242 -2.748056 9 C s 449 -2.413980 16 O s
419 -2.229889 15 C pz 416 2.198411 15 C s
Vector 390 Occ=0.000000D+00 E= 1.271625D+00
MO Center= -7.0D-01, -1.3D+00, -1.6D+00, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.538430 9 C s 358 4.676440 13 C s
271 -4.328946 10 C s 416 -3.447273 15 C s
43 3.428704 2 C s 39 2.740511 2 C s
97 -2.720790 4 C s 98 2.721528 4 C px
387 2.662864 14 C s 184 2.536634 7 C s
Vector 391 Occ=0.000000D+00 E= 1.274842D+00
MO Center= -1.8D-01, -7.7D-02, -1.1D-01, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 8.339822 15 C s 478 6.107843 17 C s
126 5.213259 5 C s 300 -5.011931 11 C s
507 -4.526368 18 C s 155 -4.000920 6 C s
242 -3.971759 9 C s 561 -3.694106 20 O s
101 -3.642489 4 C s 188 3.620218 7 C s
Vector 392 Occ=0.000000D+00 E= 1.279075D+00
MO Center= -2.0D-01, -3.5D-01, -6.3D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 -14.511825 15 C s 387 14.316345 14 C s
300 -9.578046 11 C s 242 -8.482879 9 C s
271 5.330498 10 C s 332 -4.909254 12 C pz
390 -4.677246 14 C pz 474 4.372772 17 C s
417 -4.287396 15 C px 155 3.639764 6 C s
Vector 393 Occ=0.000000D+00 E= 1.283622D+00
MO Center= -1.7D+00, -3.1D+00, -3.7D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 7.257116 15 C s 39 6.703433 2 C s
242 -4.622666 9 C s 188 3.520747 7 C s
73 -3.412653 3 C px 72 -3.391320 3 C s
101 -3.280711 4 C s 274 -2.980192 10 C pz
184 -2.913026 7 C s 644 -2.772092 27 H s
Vector 394 Occ=0.000000D+00 E= 1.284931D+00
MO Center= 3.5D-01, 7.2D-01, 9.9D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 -5.333857 15 C s 387 5.052262 14 C s
213 4.235036 8 C s 507 3.590815 18 C s
536 -3.472897 19 O s 332 -3.304379 12 C pz
445 3.076458 16 O s 329 -2.949682 12 C s
561 2.838968 20 O s 419 -2.822647 15 C pz
Vector 395 Occ=0.000000D+00 E= 1.293844D+00
MO Center= -2.6D-01, -6.7D-01, -9.0D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 9.279422 9 C s 271 7.203533 10 C s
213 -6.911007 8 C s 358 -6.324416 13 C s
97 5.124122 4 C s 10 -4.732404 1 C s
365 -4.515780 13 C pz 272 3.671910 10 C px
449 3.215599 16 O s 300 -3.072592 11 C s
Vector 396 Occ=0.000000D+00 E= 1.302154D+00
MO Center= 3.3D-01, 3.7D-01, 4.0D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.777636 6 C s 474 -7.372256 17 C s
507 -5.566297 18 C s 184 -5.207003 7 C s
329 5.033934 12 C s 242 4.968133 9 C s
503 4.574451 18 C s 249 -3.843094 9 C pz
278 3.615263 10 C pz 416 -3.317437 15 C s
Vector 397 Occ=0.000000D+00 E= 1.305697D+00
MO Center= -7.9D-01, -1.4D+00, -1.7D+00, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.723332 6 C s 126 -8.492660 5 C s
10 5.105336 1 C s 358 -4.297788 13 C s
184 -4.229651 7 C s 68 -3.886941 3 C s
503 -3.888138 18 C s 416 3.694637 15 C s
300 3.409266 11 C s 156 -3.030033 6 C px
Vector 398 Occ=0.000000D+00 E= 1.306568D+00
MO Center= 5.1D-01, 5.1D-01, 8.6D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 18.600945 10 C s 358 -15.183916 13 C s
329 11.528043 12 C s 300 -9.481873 11 C s
416 -7.384135 15 C s 242 -6.585275 9 C s
419 5.981119 15 C pz 507 -5.587142 18 C s
361 5.128383 13 C pz 330 -4.874844 12 C px
Vector 399 Occ=0.000000D+00 E= 1.312403D+00
MO Center= 5.0D-02, -7.7D-02, -3.6D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 13.171516 11 C s 329 -7.233510 12 C s
271 -6.323875 10 C s 68 4.739171 3 C s
303 4.611463 11 C pz 330 3.715738 12 C px
272 -3.344286 10 C px 361 -3.049944 13 C pz
387 3.012666 14 C s 97 -2.746317 4 C s
Vector 400 Occ=0.000000D+00 E= 1.323021D+00
MO Center= 1.1D-02, -1.6D-01, -9.4D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 14.199624 15 C s 271 -12.779830 10 C s
184 6.096868 7 C s 478 4.298849 17 C s
39 -3.785838 2 C s 390 3.444988 14 C pz
278 -3.273485 10 C pz 68 3.180762 3 C s
387 -3.146672 14 C s 417 3.141043 15 C px
Vector 401 Occ=0.000000D+00 E= 1.327162D+00
MO Center= -1.4D-01, -5.0D-01, -1.2D+00, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 12.758373 10 C s 300 -9.955674 11 C s
416 -9.925391 15 C s 10 5.235780 1 C s
184 4.877096 7 C s 39 -4.549513 2 C s
68 4.560321 3 C s 242 4.242057 9 C s
14 4.191976 1 C s 272 4.195754 10 C px
Vector 402 Occ=0.000000D+00 E= 1.333009D+00
MO Center= 3.7D-01, 3.8D-01, 5.7D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 10.061643 11 C s 213 -6.940332 8 C s
387 -6.515615 14 C s 474 -6.483228 17 C s
184 6.181978 7 C s 329 -6.166011 12 C s
358 5.704920 13 C s 271 -5.299644 10 C s
416 4.027376 15 C s 303 3.929170 11 C pz
Vector 403 Occ=0.000000D+00 E= 1.339536D+00
MO Center= 2.2D-01, 3.6D-01, 2.5D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 6.979741 14 C s 416 -4.325157 15 C s
503 4.339689 18 C s 242 4.119749 9 C s
155 3.652462 6 C s 249 -3.601137 9 C pz
271 -3.486750 10 C s 213 -3.408219 8 C s
126 3.167296 5 C s 300 2.733404 11 C s
Vector 404 Occ=0.000000D+00 E= 1.343375D+00
MO Center= 2.3D-01, 5.1D-01, 1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 9.568000 13 C s 68 -3.865649 3 C s
249 3.840352 9 C pz 361 -3.726940 13 C pz
394 -3.671723 14 C pz 423 3.381038 15 C pz
332 -3.146745 12 C pz 503 3.038595 18 C s
126 -2.925997 5 C s 97 2.895512 4 C s
Vector 405 Occ=0.000000D+00 E= 1.345893D+00
MO Center= -4.0D-01, -9.4D-01, -7.1D-01, r^2= 3.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
474 9.336372 17 C s 503 -8.988020 18 C s
155 8.494283 6 C s 300 -7.313191 11 C s
242 6.273761 9 C s 184 -5.726615 7 C s
213 -5.312800 8 C s 68 4.891742 3 C s
387 -4.860072 14 C s 416 -4.457263 15 C s
Vector 406 Occ=0.000000D+00 E= 1.354379D+00
MO Center= -2.2D-01, -2.5D-01, -3.7D-01, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
474 9.851349 17 C s 503 -9.860367 18 C s
416 -8.109679 15 C s 358 -7.706827 13 C s
271 7.660877 10 C s 478 5.600557 17 C s
361 5.066417 13 C pz 332 4.560475 12 C pz
390 -4.052036 14 C pz 329 3.717725 12 C s
Vector 407 Occ=0.000000D+00 E= 1.360751D+00
MO Center= -1.0D+00, -1.9D+00, -2.2D+00, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 9.212126 15 C s 474 -6.373535 17 C s
10 -6.085384 1 C s 503 4.940293 18 C s
387 -4.892020 14 C s 271 -4.847862 10 C s
390 4.282246 14 C pz 97 -4.172407 4 C s
445 4.080594 16 O s 126 3.934897 5 C s
Vector 408 Occ=0.000000D+00 E= 1.368648D+00
MO Center= 2.8D-01, 2.0D-01, -1.4D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 13.170459 11 C s 242 -7.492838 9 C s
416 7.356316 15 C s 271 -6.646112 10 C s
332 5.311994 12 C pz 474 -5.326822 17 C s
387 -5.198215 14 C s 97 -5.094519 4 C s
274 -4.894072 10 C pz 445 4.911605 16 O s
Vector 409 Occ=0.000000D+00 E= 1.376214D+00
MO Center= 4.6D-01, 6.1D-01, 2.0D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 7.733480 10 C s 68 6.515980 3 C s
301 4.558149 11 C px 155 4.312662 6 C s
416 -3.349188 15 C s 272 3.202745 10 C px
332 2.960844 12 C pz 300 -2.924742 11 C s
478 -2.912600 17 C s 302 2.852410 11 C py
Vector 410 Occ=0.000000D+00 E= 1.381531D+00
MO Center= -7.8D-01, -1.2D+00, -2.2D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.106173 3 C s 300 5.665455 11 C s
416 5.250078 15 C s 387 -5.116042 14 C s
213 -4.836828 8 C s 10 3.800947 1 C s
274 -3.793808 10 C pz 474 -3.563325 17 C s
155 3.257103 6 C s 714 3.192309 34 H s
Vector 411 Occ=0.000000D+00 E= 1.383947D+00
MO Center= 1.7D-01, 1.1D-01, -6.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 -9.783503 14 C s 329 9.541081 12 C s
300 -8.199791 11 C s 332 -7.515420 12 C pz
416 7.415084 15 C s 301 -6.537709 11 C px
155 5.698903 6 C s 303 -5.433684 11 C pz
390 4.128122 14 C pz 302 -3.847120 11 C py
Vector 412 Occ=0.000000D+00 E= 1.390589D+00
MO Center= -5.8D-01, -1.1D+00, -1.2D+00, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 15.825722 14 C s 329 -10.648002 12 C s
271 6.509674 10 C s 416 -5.972775 15 C s
503 5.079312 18 C s 10 4.302395 1 C s
359 4.091772 13 C px 39 3.961796 2 C s
14 3.826874 1 C s 390 -3.586191 14 C pz
Vector 413 Occ=0.000000D+00 E= 1.394943D+00
MO Center= -4.6D-01, -8.1D-01, -1.3D+00, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 9.297995 14 C s 213 -8.337830 8 C s
68 7.950303 3 C s 184 -7.545373 7 C s
155 6.676905 6 C s 329 -5.613887 12 C s
39 -4.821104 2 C s 126 4.664341 5 C s
271 3.356183 10 C s 274 -3.226898 10 C pz
Vector 414 Occ=0.000000D+00 E= 1.397073D+00
MO Center= -1.3D-02, -2.1D-01, -2.7D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 7.869435 12 C s 416 -6.626168 15 C s
300 -5.654478 11 C s 68 -3.937828 3 C s
97 3.956020 4 C s 213 3.923043 8 C s
361 3.674186 13 C pz 126 -3.542638 5 C s
274 3.238791 10 C pz 445 -3.152483 16 O s
Vector 415 Occ=0.000000D+00 E= 1.398404D+00
MO Center= -6.6D-02, 1.8D-01, -2.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 11.779870 15 C s 387 -6.929584 14 C s
300 -5.224477 11 C s 394 5.098013 14 C pz
390 4.968974 14 C pz 213 -4.269518 8 C s
242 3.797075 9 C s 361 -3.672035 13 C pz
245 -3.610449 9 C pz 358 3.188011 13 C s
Vector 416 Occ=0.000000D+00 E= 1.399824D+00
MO Center= 3.7D-01, 6.7D-01, 1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 12.793138 12 C s 300 -11.602129 11 C s
358 -8.111495 13 C s 416 6.503700 15 C s
184 -4.867108 7 C s 387 -4.011923 14 C s
296 3.595636 11 C s 330 -3.583013 12 C px
303 -3.554945 11 C pz 365 3.289031 13 C pz
Vector 417 Occ=0.000000D+00 E= 1.409112D+00
MO Center= 1.6D-01, 2.1D-01, 1.9D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 10.101618 12 C s 68 8.420740 3 C s
242 -6.997755 9 C s 97 -5.356135 4 C s
358 -4.887900 13 C s 361 4.824425 13 C pz
271 4.094968 10 C s 39 -3.673018 2 C s
274 -3.499868 10 C pz 220 3.163950 8 C pz
Vector 418 Occ=0.000000D+00 E= 1.413908D+00
MO Center= 2.7D-01, 3.5D-01, -2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.472615 10 C s 300 -5.883605 11 C s
358 5.770773 13 C s 97 -4.611386 4 C s
387 -4.074621 14 C s 478 -3.186357 17 C s
220 3.047236 8 C pz 126 3.028485 5 C s
214 -2.687736 8 C px 416 2.423251 15 C s
Vector 419 Occ=0.000000D+00 E= 1.420174D+00
MO Center= -7.1D-01, -1.3D+00, -2.1D+00, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
503 4.499005 18 C s 474 -3.577795 17 C s
274 3.376873 10 C pz 186 3.257381 7 C py
68 -3.239846 3 C s 271 -3.138169 10 C s
416 -2.600426 15 C s 419 2.586943 15 C pz
242 2.556257 9 C s 157 -2.462974 6 C py
Vector 420 Occ=0.000000D+00 E= 1.429652D+00
MO Center= 4.5D-01, 6.1D-01, 2.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 8.537543 14 C s 358 -7.039469 13 C s
332 6.608837 12 C pz 419 -6.578763 15 C pz
184 6.236783 7 C s 329 6.044039 12 C s
272 5.971852 10 C px 361 5.573757 13 C pz
300 -5.388396 11 C s 503 -5.159697 18 C s
Vector 421 Occ=0.000000D+00 E= 1.436113D+00
MO Center= 1.5D-01, 2.3D-01, 5.5D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
474 9.571802 17 C s 478 8.319938 17 C s
445 -7.001778 16 O s 242 -6.470736 9 C s
416 6.371655 15 C s 503 -5.702523 18 C s
271 -5.355017 10 C s 387 5.169774 14 C s
359 5.065704 13 C px 278 -4.593041 10 C pz
Vector 422 Occ=0.000000D+00 E= 1.441459D+00
MO Center= -1.8D+00, -3.3D+00, -3.5D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -5.477908 7 C s 155 5.325776 6 C s
300 4.102042 11 C s 126 3.745176 5 C s
213 -3.240560 8 C s 10 2.782369 1 C s
39 -2.666728 2 C s 329 -2.503566 12 C s
180 2.373109 7 C s 70 2.357686 3 C py
Vector 423 Occ=0.000000D+00 E= 1.444314D+00
MO Center= -9.1D-01, -1.5D+00, -2.6D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.444821 4 C s 39 4.150443 2 C s
301 3.774798 11 C px 478 -3.517975 17 C s
332 3.453820 12 C pz 419 -3.461349 15 C pz
133 3.401101 5 C pz 184 -3.408286 7 C s
126 3.333309 5 C s 68 -3.275762 3 C s
Vector 424 Occ=0.000000D+00 E= 1.445490D+00
MO Center= 6.6D-01, 9.2D-01, 1.7D+00, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 12.299210 10 C s 358 -9.438078 13 C s
416 -8.172431 15 C s 503 4.404406 18 C s
329 4.303362 12 C s 359 3.744788 13 C px
387 3.599655 14 C s 388 3.554490 14 C px
307 -3.512462 11 C pz 793 3.457261 42 H s
Vector 425 Occ=0.000000D+00 E= 1.451700D+00
MO Center= -1.6D+00, -3.2D+00, -3.1D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.182072 2 C s 155 5.044845 6 C s
43 -4.146623 2 C s 184 -3.051135 7 C s
126 3.006007 5 C s 213 -2.772210 8 C s
68 -2.748854 3 C s 188 -2.749714 7 C s
29 -2.456793 1 C dzz 602 2.463048 23 H s
Vector 426 Occ=0.000000D+00 E= 1.458669D+00
MO Center= -6.3D-01, -1.5D+00, -1.6D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.316997 4 C s 126 -5.836778 5 C s
416 5.824632 15 C s 478 -5.801073 17 C s
329 -5.603276 12 C s 155 -4.981895 6 C s
274 -4.266676 10 C pz 474 -4.277979 17 C s
216 -4.035125 8 C pz 219 4.048482 8 C py
Vector 427 Occ=0.000000D+00 E= 1.460504D+00
MO Center= -7.1D-01, -1.7D+00, -1.5D+00, r^2= 3.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.476408 2 C s 101 -5.238295 4 C s
213 -4.958076 8 C s 242 4.952126 9 C s
478 4.155998 17 C s 191 -4.051057 7 C pz
10 -3.915580 1 C s 271 3.675847 10 C s
126 -2.953417 5 C s 72 -2.888062 3 C s
Vector 428 Occ=0.000000D+00 E= 1.464286D+00
MO Center= 5.9D-01, 6.7D-01, 1.1D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 10.440105 13 C s 449 -6.089552 16 O s
242 -5.029636 9 C s 271 -4.541312 10 C s
474 4.550367 17 C s 503 -4.244149 18 C s
365 4.193493 13 C pz 213 3.906689 8 C s
307 3.835943 11 C pz 220 -3.637946 8 C pz
Vector 429 Occ=0.000000D+00 E= 1.464363D+00
MO Center= -1.6D+00, -3.2D+00, -2.2D+00, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 8.150942 15 C s 329 -3.316532 12 C s
474 -3.238672 17 C s 478 -3.205991 17 C s
634 3.099175 26 H s 190 3.076953 7 C py
358 -2.741870 13 C s 592 2.639830 22 H s
191 2.517105 7 C pz 272 2.477488 10 C px
Vector 430 Occ=0.000000D+00 E= 1.468410D+00
MO Center= -9.8D-01, -1.9D+00, -2.3D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.798003 6 C s 358 7.182070 13 C s
271 -6.439501 10 C s 416 6.417692 15 C s
478 -5.706581 17 C s 329 -5.425465 12 C s
188 -5.223709 7 C s 14 5.087417 1 C s
217 -4.563319 8 C s 97 -4.503921 4 C s
Vector 431 Occ=0.000000D+00 E= 1.472936D+00
MO Center= 1.5D-01, -5.8D-02, 2.1D-01, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 15.113548 13 C s 387 -9.424360 14 C s
329 -8.301430 12 C s 271 -8.097038 10 C s
478 -7.910626 17 C s 503 5.869895 18 C s
445 5.627916 16 O s 43 5.340659 2 C s
359 -5.296034 13 C px 10 -4.729495 1 C s
Vector 432 Occ=0.000000D+00 E= 1.476202D+00
MO Center= -1.8D-01, -1.9D-01, 5.4D-01, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 11.094966 13 C s 387 -9.997905 14 C s
503 9.236165 18 C s 329 -7.514616 12 C s
300 7.341650 11 C s 39 -6.035631 2 C s
271 -5.743501 10 C s 155 -5.081327 6 C s
10 5.043559 1 C s 416 4.766352 15 C s
Vector 433 Occ=0.000000D+00 E= 1.481738D+00
MO Center= -7.8D-01, -1.5D+00, -1.7D+00, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.586295 2 C s 271 -7.776709 10 C s
474 6.255537 17 C s 416 5.994374 15 C s
101 -5.385692 4 C s 10 -5.078427 1 C s
74 4.592504 3 C py 248 3.957176 9 C py
419 -3.730757 15 C pz 387 3.672321 14 C s
Vector 434 Occ=0.000000D+00 E= 1.488655D+00
MO Center= -7.8D-01, -1.5D+00, -1.8D+00, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.810968 6 C s 68 -5.429274 3 C s
10 -5.209875 1 C s 162 5.203721 6 C pz
300 5.056829 11 C s 416 4.168127 15 C s
242 -4.094032 9 C s 387 -3.969664 14 C s
249 3.798846 9 C pz 220 3.749497 8 C pz
Vector 435 Occ=0.000000D+00 E= 1.492324D+00
MO Center= -8.8D-01, -1.6D+00, -1.8D+00, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -9.621832 9 C s 188 8.881586 7 C s
213 8.623375 8 C s 271 -7.416838 10 C s
217 6.698397 8 C s 416 6.404389 15 C s
68 6.067998 3 C s 300 5.822353 11 C s
39 5.698510 2 C s 133 -4.798762 5 C pz
Vector 436 Occ=0.000000D+00 E= 1.498499D+00
MO Center= -2.5D-01, -6.9D-01, -1.3D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.403615 8 C s 101 5.563301 4 C s
387 -5.489443 14 C s 416 5.214393 15 C s
43 -4.089150 2 C s 184 -4.046064 7 C s
155 3.705568 6 C s 162 3.688974 6 C pz
474 -3.707275 17 C s 72 3.626421 3 C s
Vector 437 Occ=0.000000D+00 E= 1.505080D+00
MO Center= 6.0D-02, -1.9D-01, -3.1D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.650713 4 C s 68 -6.876251 3 C s
242 -5.665667 9 C s 329 4.896239 12 C s
213 -4.522157 8 C s 634 4.425105 26 H s
358 -4.000050 13 C s 300 -3.978312 11 C s
419 -3.965286 15 C pz 332 3.874650 12 C pz
Vector 438 Occ=0.000000D+00 E= 1.506117D+00
MO Center= -3.4D-03, 6.3D-02, 1.9D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 13.872772 11 C s 329 -11.620613 12 C s
387 -11.383305 14 C s 43 8.682460 2 C s
358 8.173272 13 C s 101 -7.744439 4 C s
416 7.296531 15 C s 188 6.116141 7 C s
474 -5.982454 17 C s 217 5.762533 8 C s
Vector 439 Occ=0.000000D+00 E= 1.510635D+00
MO Center= -7.7D-01, -1.5D+00, -2.2D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 10.250213 8 C s 184 -9.038963 7 C s
242 -8.045591 9 C s 387 5.707123 14 C s
278 5.483029 10 C pz 416 -5.350180 15 C s
271 5.311787 10 C s 329 4.972337 12 C s
300 -4.915468 11 C s 474 4.932342 17 C s
Vector 440 Occ=0.000000D+00 E= 1.514314D+00
MO Center= -5.2D-01, -5.1D-01, -1.2D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.710671 9 C s 387 5.051937 14 C s
39 4.801363 2 C s 271 4.637160 10 C s
416 -4.628532 15 C s 155 4.133323 6 C s
103 3.852370 4 C py 188 -3.776596 7 C s
388 -3.710447 14 C px 474 3.640863 17 C s
Vector 441 Occ=0.000000D+00 E= 1.519720D+00
MO Center= 3.7D-01, 9.0D-02, 1.2D-02, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 8.143218 12 C s 358 -5.733277 13 C s
184 -5.680158 7 C s 300 -4.693591 11 C s
133 3.862479 5 C pz 394 -3.799252 14 C pz
361 3.696719 13 C pz 474 -3.536063 17 C s
479 -3.137366 17 C px 97 -3.046548 4 C s
Vector 442 Occ=0.000000D+00 E= 1.527921D+00
MO Center= 1.1D-01, -3.6D-01, -5.3D-01, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 13.828363 12 C s 387 11.808951 14 C s
300 -8.947385 11 C s 358 -8.951481 13 C s
445 -6.876540 16 O s 416 -6.205747 15 C s
43 5.759675 2 C s 359 5.641857 13 C px
101 -4.816929 4 C s 474 -4.373738 17 C s
Vector 443 Occ=0.000000D+00 E= 1.532970D+00
MO Center= -7.9D-01, -1.4D+00, -2.9D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.911900 9 C s 188 -6.215889 7 C s
213 -5.789857 8 C s 68 -5.751286 3 C s
43 -4.954498 2 C s 300 4.476418 11 C s
217 -4.330422 8 C s 474 -4.201856 17 C s
101 4.142277 4 C s 416 3.674291 15 C s
Vector 444 Occ=0.000000D+00 E= 1.537945D+00
MO Center= 1.0D+00, 1.5D+00, 2.5D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 17.870645 13 C s 387 -10.712170 14 C s
474 10.502398 17 C s 329 -8.344149 12 C s
416 6.962103 15 C s 449 -6.481532 16 O s
478 6.304166 17 C s 354 -3.706843 13 C s
184 3.648963 7 C s 470 -3.504629 17 C s
Vector 445 Occ=0.000000D+00 E= 1.539661D+00
MO Center= 5.7D-01, 5.1D-01, 8.7D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 8.416715 13 C s 126 5.803329 5 C s
474 -5.505945 17 C s 419 -5.470982 15 C pz
184 5.360379 7 C s 361 5.076324 13 C pz
155 -4.859833 6 C s 387 -4.557730 14 C s
416 4.541157 15 C s 503 -4.375735 18 C s
Vector 446 Occ=0.000000D+00 E= 1.543484D+00
MO Center= -1.5D+00, -9.6D-01, -3.1D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.590779 5 C s 97 -6.027417 4 C s
673 -5.993573 30 H s 72 -5.612013 3 C s
271 -5.613169 10 C s 300 5.586896 11 C s
133 5.074421 5 C pz 14 4.932106 1 C s
162 -4.833253 6 C pz 131 -4.087028 5 C px
Vector 447 Occ=0.000000D+00 E= 1.549659D+00
MO Center= -1.4D-01, -2.1D-02, -9.6D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 16.351617 14 C s 416 -15.493208 15 C s
358 -13.032532 13 C s 271 12.203758 10 C s
329 10.905072 12 C s 359 7.852970 13 C px
300 -7.768904 11 C s 419 7.596918 15 C pz
274 7.252218 10 C pz 388 5.774857 14 C px
Vector 448 Occ=0.000000D+00 E= 1.554556D+00
MO Center= -4.0D-01, -3.5D-01, -1.5D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -8.170912 4 C s 43 8.082430 2 C s
242 6.687994 9 C s 358 -6.620970 13 C s
159 -6.175950 6 C s 300 -5.867795 11 C s
101 -5.655713 4 C s 220 -5.449361 8 C pz
332 5.220438 12 C pz 301 5.171014 11 C px
Vector 449 Occ=0.000000D+00 E= 1.567144D+00
MO Center= -4.0D-01, -2.5D-01, -7.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 14.874352 14 C s 358 -12.754261 13 C s
271 11.897148 10 C s 416 -11.926269 15 C s
300 -10.714169 11 C s 329 10.355273 12 C s
43 8.288879 2 C s 101 -7.750867 4 C s
184 6.312420 7 C s 126 4.976393 5 C s
Vector 450 Occ=0.000000D+00 E= 1.570915D+00
MO Center= -6.7D-01, -1.1D+00, -2.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.813820 2 C s 101 -9.995535 4 C s
184 8.209212 7 C s 188 5.125929 7 C s
271 -5.056082 10 C s 74 4.628378 3 C py
329 4.581602 12 C s 387 -4.542215 14 C s
14 -4.260005 1 C s 39 4.038065 2 C s
Vector 451 Occ=0.000000D+00 E= 1.574690D+00
MO Center= -1.1D+00, -1.6D+00, -2.5D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.758280 10 C s 300 -7.664756 11 C s
329 7.605809 12 C s 220 5.231116 8 C pz
126 4.884005 5 C s 68 -4.293133 3 C s
246 -4.258448 9 C s 276 3.883643 10 C px
184 -3.798407 7 C s 358 -3.745579 13 C s
Vector 452 Occ=0.000000D+00 E= 1.578788D+00
MO Center= 1.1D-01, 8.5D-02, -1.3D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 -18.048629 12 C s 300 16.607853 11 C s
358 13.531122 13 C s 43 13.248163 2 C s
271 -12.407138 10 C s 101 -9.671407 4 C s
361 -6.137899 13 C pz 126 5.931475 5 C s
74 4.960507 3 C py 416 4.979321 15 C s
Vector 453 Occ=0.000000D+00 E= 1.581829D+00
MO Center= 2.4D-02, 2.6D-01, -9.4D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 8.165924 14 C s 416 -6.069918 15 C s
155 5.423812 6 C s 126 -5.375149 5 C s
242 -4.828020 9 C s 191 4.667330 7 C pz
474 4.332571 17 C s 445 -4.254319 16 O s
361 4.092706 13 C pz 271 4.021848 10 C s
Vector 454 Occ=0.000000D+00 E= 1.591795D+00
MO Center= 1.3D-01, 2.1D-01, -1.2D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 12.483919 10 C s 416 -10.556294 15 C s
97 -5.895738 4 C s 478 -5.811083 17 C s
213 -5.372516 8 C s 419 4.803482 15 C pz
503 -4.100408 18 C s 162 -4.049835 6 C pz
184 4.003643 7 C s 242 -3.819300 9 C s
Vector 455 Occ=0.000000D+00 E= 1.600938D+00
MO Center= -1.6D+00, -2.4D+00, -2.9D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.609410 1 C s 43 -10.592831 2 C s
242 5.642948 9 C s 97 4.652045 4 C s
184 4.645525 7 C s 72 -4.140059 3 C s
155 -4.070988 6 C s 188 -3.691566 7 C s
419 3.604685 15 C pz 126 -3.467567 5 C s
Vector 456 Occ=0.000000D+00 E= 1.606889D+00
MO Center= -7.1D-01, -9.9D-01, -1.9D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 10.823991 10 C s 184 -8.920371 7 C s
126 6.848380 5 C s 155 -5.961677 6 C s
300 -4.951503 11 C s 478 -4.237394 17 C s
358 -3.971297 13 C s 244 -3.834171 9 C py
248 3.851553 9 C py 190 3.707957 7 C py
Vector 457 Occ=0.000000D+00 E= 1.610123D+00
MO Center= -1.6D+00, -3.0D+00, -2.4D+00, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.183832 1 C s 97 8.168490 4 C s
68 -6.967170 3 C s 271 -6.938414 10 C s
39 5.556427 2 C s 72 -4.954520 3 C s
101 -4.507363 4 C s 478 -3.736007 17 C s
45 3.120205 2 C py 93 -3.003710 4 C s
Vector 458 Occ=0.000000D+00 E= 1.611596D+00
MO Center= 2.0D-01, 1.1D-01, 3.0D-01, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.980378 5 C s 155 -7.912211 6 C s
478 7.511817 17 C s 72 -5.244805 3 C s
68 -4.542624 3 C s 474 4.142378 17 C s
101 -3.805080 4 C s 188 3.209066 7 C s
217 3.223662 8 C s 151 3.190385 6 C s
Vector 459 Occ=0.000000D+00 E= 1.615314D+00
MO Center= -5.3D-01, -8.0D-01, -1.8D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.246635 5 C s 155 -7.440546 6 C s
68 -5.954604 3 C s 387 5.266371 14 C s
278 -4.915633 10 C pz 276 -4.592413 10 C px
190 4.387613 7 C py 358 -4.325468 13 C s
122 -4.284466 5 C s 271 -4.136697 10 C s
Vector 460 Occ=0.000000D+00 E= 1.621773D+00
MO Center= -1.4D+00, -2.5D+00, -3.7D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -11.287658 4 C s 43 10.615798 2 C s
188 8.336519 7 C s 10 -8.242123 1 C s
97 8.273449 4 C s 271 8.093574 10 C s
300 -6.754813 11 C s 72 -6.327404 3 C s
191 -5.864734 7 C pz 217 5.815086 8 C s
Vector 461 Occ=0.000000D+00 E= 1.625871D+00
MO Center= -8.7D-01, -1.5D+00, -2.6D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.490344 4 C s 72 5.226499 3 C s
14 -4.228394 1 C s 271 3.776533 10 C s
74 -3.568094 3 C py 300 -3.311663 11 C s
68 2.928004 3 C s 478 2.687532 17 C s
693 2.676908 32 H s 129 2.492532 5 C pz
Vector 462 Occ=0.000000D+00 E= 1.630668D+00
MO Center= -1.8D+00, -3.2D+00, -3.6D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.315412 7 C s 97 5.196650 4 C s
126 -4.311392 5 C s 213 -3.848510 8 C s
474 -3.510838 17 C s 300 3.300805 11 C s
155 -3.216136 6 C s 104 3.079285 4 C pz
358 -3.092235 13 C s 122 3.050430 5 C s
Vector 463 Occ=0.000000D+00 E= 1.636673D+00
MO Center= -3.6D-01, -5.2D-01, -1.4D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
474 9.679057 17 C s 126 -7.788947 5 C s
101 7.177023 4 C s 184 6.184606 7 C s
43 -5.565180 2 C s 387 4.902696 14 C s
416 -4.869841 15 C s 301 -4.709607 11 C px
72 4.672209 3 C s 274 4.524957 10 C pz
Vector 464 Occ=0.000000D+00 E= 1.639906D+00
MO Center= -4.6D-01, -9.2D-01, -1.3D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 6.660745 11 C s 329 -6.383558 12 C s
39 -5.866973 2 C s 188 -5.863405 7 C s
419 5.442767 15 C pz 43 -5.320276 2 C s
387 -5.313512 14 C s 213 5.047873 8 C s
217 -4.953741 8 C s 101 4.220567 4 C s
Vector 465 Occ=0.000000D+00 E= 1.641049D+00
MO Center= -2.8D-01, -3.9D-01, -7.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 7.063980 10 C s 416 -5.864835 15 C s
474 -5.679837 17 C s 14 4.930183 1 C s
387 3.800062 14 C s 43 -3.467079 2 C s
220 3.260934 8 C pz 274 2.944869 10 C pz
503 2.940326 18 C s 72 -2.745054 3 C s
Vector 466 Occ=0.000000D+00 E= 1.650938D+00
MO Center= -4.3D-01, -9.3D-01, -1.2D+00, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
474 16.209519 17 C s 97 -10.322915 4 C s
126 6.704693 5 C s 470 -6.118845 17 C s
449 -5.799633 16 O s 68 4.911943 3 C s
184 -4.264437 7 C s 491 -4.004048 17 C dyy
39 -3.858027 2 C s 503 -3.868036 18 C s
Vector 467 Occ=0.000000D+00 E= 1.656956D+00
MO Center= -1.5D-01, -4.6D-01, -3.3D-01, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
474 16.570491 17 C s 97 8.721324 4 C s
449 -6.606719 16 O s 470 -6.548778 17 C s
43 -6.108964 2 C s 155 -5.984756 6 C s
213 -5.654924 8 C s 188 -5.140430 7 C s
184 4.588264 7 C s 217 -4.530584 8 C s
Vector 468 Occ=0.000000D+00 E= 1.659077D+00
MO Center= -7.6D-01, -1.5D+00, -1.6D+00, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.781053 2 C s 68 -8.596404 3 C s
387 -6.294194 14 C s 10 -5.844650 1 C s
329 -5.867515 12 C s 416 4.910016 15 C s
271 -4.783474 10 C s 474 -4.754275 17 C s
300 4.379922 11 C s 72 4.309244 3 C s
Vector 469 Occ=0.000000D+00 E= 1.670280D+00
MO Center= -9.0D-02, -3.7D-02, -7.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.433020 4 C s 300 5.891015 11 C s
43 -5.748404 2 C s 39 4.785908 2 C s
184 4.416819 7 C s 68 -4.138488 3 C s
126 3.726919 5 C s 329 -3.567318 12 C s
72 3.406229 3 C s 274 3.144028 10 C pz
Vector 470 Occ=0.000000D+00 E= 1.680024D+00
MO Center= -7.2D-01, -1.3D+00, -1.7D+00, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.897845 5 C s 43 -8.823691 2 C s
184 8.666287 7 C s 155 -7.693805 6 C s
213 -6.840542 8 C s 271 -6.870117 10 C s
101 6.123827 4 C s 188 -4.989524 7 C s
217 -4.480691 8 C s 242 4.090132 9 C s
Vector 471 Occ=0.000000D+00 E= 1.682885D+00
MO Center= -4.5D-01, -7.1D-01, -1.8D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.401419 7 C s 126 6.578729 5 C s
191 -6.189819 7 C pz 248 -6.035391 9 C py
68 5.473832 3 C s 246 5.452787 9 C s
159 -4.905469 6 C s 219 -4.847954 8 C py
190 -4.742683 7 C py 278 -4.522773 10 C pz
Vector 472 Occ=0.000000D+00 E= 1.692638D+00
MO Center= 3.8D-01, 7.5D-01, 2.0D+00, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
474 6.821842 17 C s 126 -5.807345 5 C s
387 5.567221 14 C s 416 -5.383454 15 C s
43 4.841042 2 C s 329 -4.068520 12 C s
503 -4.041233 18 C s 10 4.018062 1 C s
39 -3.868103 2 C s 184 3.517050 7 C s
Vector 473 Occ=0.000000D+00 E= 1.703012D+00
MO Center= -5.0D-01, -3.2D-01, -1.1D+00, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.092279 7 C s 329 4.700180 12 C s
126 4.438593 5 C s 300 -4.021030 11 C s
358 -3.573527 13 C s 474 3.413986 17 C s
68 -3.147092 3 C s 387 2.705756 14 C s
219 2.686343 8 C py 159 2.670918 6 C s
Vector 474 Occ=0.000000D+00 E= 1.705215D+00
MO Center= 6.2D-02, 3.5D-01, 1.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 10.632061 10 C s 474 10.601986 17 C s
242 -7.422299 9 C s 39 5.969986 2 C s
184 -5.616767 7 C s 43 -4.658854 2 C s
155 4.409205 6 C s 68 -4.384249 3 C s
359 4.376642 13 C px 101 4.216176 4 C s
Vector 475 Occ=0.000000D+00 E= 1.711156D+00
MO Center= -1.4D+00, -2.5D+00, -3.4D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 20.757240 3 C s 39 -13.453110 2 C s
97 -9.247207 4 C s 387 6.585222 14 C s
64 -6.421656 3 C s 416 -6.283688 15 C s
82 -5.329840 3 C dxx 184 4.301425 7 C s
69 4.088616 3 C px 87 -4.023370 3 C dzz
Vector 476 Occ=0.000000D+00 E= 1.717883D+00
MO Center= -2.4D-01, 1.6D-01, -1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 8.090894 11 C s 68 7.957011 3 C s
213 7.209653 8 C s 329 -6.427320 12 C s
419 5.621088 15 C pz 97 -5.130381 4 C s
126 -4.899703 5 C s 271 -4.294583 10 C s
388 4.291565 14 C px 416 4.266930 15 C s
Vector 477 Occ=0.000000D+00 E= 1.721003D+00
MO Center= -4.3D-02, 1.3D-01, -1.7D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.436495 3 C s 213 -7.337799 8 C s
97 -6.976976 4 C s 387 -6.017892 14 C s
416 5.691502 15 C s 39 -5.651827 2 C s
188 5.162637 7 C s 126 4.656185 5 C s
155 4.537446 6 C s 64 -4.327824 3 C s
Vector 478 Occ=0.000000D+00 E= 1.728472D+00
MO Center= -4.5D-01, -5.0D-01, -9.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 9.572284 8 C s 242 -8.595892 9 C s
126 -7.927364 5 C s 300 -7.329495 11 C s
184 -6.298507 7 C s 329 5.895720 12 C s
271 5.795165 10 C s 74 -5.169269 3 C py
155 5.081132 6 C s 14 -4.741877 1 C s
Vector 479 Occ=0.000000D+00 E= 1.736353D+00
MO Center= -3.5D-02, 1.2D-01, 3.8D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 9.787851 8 C s 126 -7.644415 5 C s
184 -7.026776 7 C s 155 6.217022 6 C s
39 5.874684 2 C s 242 -5.355749 9 C s
271 5.287933 10 C s 474 -5.168081 17 C s
43 -4.967865 2 C s 416 4.331407 15 C s
Vector 480 Occ=0.000000D+00 E= 1.742831D+00
MO Center= -8.1D-01, -1.4D+00, -2.1D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 15.070508 8 C s 184 -8.877300 7 C s
97 6.710393 4 C s 126 -5.488988 5 C s
278 4.616251 10 C pz 155 4.485316 6 C s
209 -4.259223 8 C s 242 -3.917057 9 C s
191 3.733323 7 C pz 68 -3.681492 3 C s
Vector 481 Occ=0.000000D+00 E= 1.750608D+00
MO Center= -8.0D-01, -9.5D-01, -1.6D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 9.904618 15 C s 387 -7.314267 14 C s
39 -6.540010 2 C s 43 4.523398 2 C s
300 4.403915 11 C s 474 -4.351761 17 C s
213 4.285929 8 C s 188 3.751067 7 C s
74 3.684040 3 C py 329 -3.672695 12 C s
Vector 482 Occ=0.000000D+00 E= 1.753386D+00
MO Center= -6.0D-01, -7.5D-01, -1.2D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.819963 3 C s 155 7.714803 6 C s
474 6.861764 17 C s 97 -5.571844 4 C s
126 4.523812 5 C s 159 -4.340903 6 C s
271 4.300251 10 C s 419 4.283047 15 C pz
39 -4.165690 2 C s 220 -3.974901 8 C pz
Vector 483 Occ=0.000000D+00 E= 1.763653D+00
MO Center= -1.1D+00, -1.7D+00, -2.5D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.269793 5 C s 14 6.416716 1 C s
97 -5.729547 4 C s 474 4.487274 17 C s
184 3.956693 7 C s 416 3.931665 15 C s
70 -3.778348 3 C py 68 3.042206 3 C s
93 2.959755 4 C s 74 2.856158 3 C py
Vector 484 Occ=0.000000D+00 E= 1.769585D+00
MO Center= -5.0D-01, -7.7D-01, -9.5D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
474 9.520011 17 C s 184 -8.047837 7 C s
300 7.006204 11 C s 97 6.623954 4 C s
68 -6.543620 3 C s 155 6.175143 6 C s
39 5.960259 2 C s 43 -5.819558 2 C s
272 -5.281492 10 C px 419 5.265247 15 C pz
Vector 485 Occ=0.000000D+00 E= 1.771121D+00
MO Center= 1.4D-01, 1.6D-01, 5.2D-01, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
474 8.296858 17 C s 155 -7.224204 6 C s
97 5.437259 4 C s 271 -5.378028 10 C s
416 4.948738 15 C s 184 4.789135 7 C s
387 -4.097556 14 C s 242 4.035431 9 C s
14 -3.918118 1 C s 68 -3.868297 3 C s
Vector 486 Occ=0.000000D+00 E= 1.776801D+00
MO Center= -3.9D-01, -3.4D-01, -1.2D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.235266 4 C s 68 -8.190811 3 C s
155 -7.035523 6 C s 271 -7.006926 10 C s
242 5.248440 9 C s 93 -4.471577 4 C s
245 3.512148 9 C pz 14 -3.466643 1 C s
184 3.278024 7 C s 274 3.246667 10 C pz
Vector 487 Occ=0.000000D+00 E= 1.794812D+00
MO Center= -1.2D+00, -1.9D+00, -2.8D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 17.409608 9 C s 271 -13.001486 10 C s
213 -12.225306 8 C s 184 8.520858 7 C s
238 -7.054840 9 C s 155 -6.597717 6 C s
416 5.981171 15 C s 39 5.379119 2 C s
387 -4.979892 14 C s 68 4.639668 3 C s
Vector 488 Occ=0.000000D+00 E= 1.808019D+00
MO Center= 7.0D-01, 1.3D+00, 2.1D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 9.800052 15 C s 387 -8.066102 14 C s
97 -6.164843 4 C s 474 5.089568 17 C s
503 -5.051243 18 C s 390 4.846037 14 C pz
274 -4.236657 10 C pz 506 3.864633 18 C pz
68 3.717469 3 C s 213 3.656512 8 C s
Vector 489 Occ=0.000000D+00 E= 1.824581D+00
MO Center= 1.1D+00, 1.7D+00, 2.5D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 10.590121 14 C s 416 -8.316529 15 C s
300 -6.100053 11 C s 329 5.843419 12 C s
184 -5.379674 7 C s 213 5.258570 8 C s
271 4.672239 10 C s 445 -4.205590 16 O s
449 -4.083061 16 O s 155 3.804911 6 C s
Vector 490 Occ=0.000000D+00 E= 1.837552D+00
MO Center= -1.5D+00, -2.7D+00, -3.6D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 18.202485 7 C s 213 -14.641614 8 C s
97 13.240437 4 C s 242 12.450690 9 C s
155 -10.687902 6 C s 271 -10.479041 10 C s
43 6.410373 2 C s 180 -5.484130 7 C s
68 -5.246029 3 C s 100 4.984275 4 C pz
Vector 491 Occ=0.000000D+00 E= 1.845980D+00
MO Center= -8.7D-01, -1.3D+00, -2.4D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -15.082613 7 C s 155 14.436374 6 C s
242 12.882202 9 C s 97 -7.335099 4 C s
271 -5.719785 10 C s 238 -5.511343 9 C s
39 -5.043964 2 C s 180 4.976515 7 C s
201 4.675787 7 C dyy 256 -4.479484 9 C dxx
Vector 492 Occ=0.000000D+00 E= 1.862324D+00
MO Center= -1.2D+00, -1.8D+00, -3.3D+00, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 20.901559 6 C s 184 -16.136710 7 C s
126 -11.018467 5 C s 151 -7.057154 6 C s
186 -5.184591 7 C py 169 -5.047159 6 C dxx
216 -4.531684 8 C pz 157 -4.385864 6 C py
172 -4.338871 6 C dyy 180 4.301509 7 C s
Vector 493 Occ=0.000000D+00 E= 1.878328D+00
MO Center= -9.8D-01, -1.2D+00, -2.4D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 19.296565 8 C s 242 -16.211517 9 C s
126 12.197149 5 C s 155 -11.215882 6 C s
416 -9.592703 15 C s 271 8.455396 10 C s
387 7.278385 14 C s 238 5.634695 9 C s
151 4.492164 6 C s 184 -4.430407 7 C s
Vector 494 Occ=0.000000D+00 E= 1.889794D+00
MO Center= -7.8D-01, -8.5D-01, -2.4D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.195309 4 C s 213 -11.566645 8 C s
242 10.365655 9 C s 68 -8.218364 3 C s
184 7.307198 7 C s 155 -6.238859 6 C s
126 5.777960 5 C s 300 5.205611 11 C s
93 -5.052726 4 C s 271 -4.321247 10 C s
Vector 495 Occ=0.000000D+00 E= 1.896148D+00
MO Center= -9.9D-02, 4.2D-01, -2.8D-02, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.415392 4 C s 126 -8.000134 5 C s
213 5.158156 8 C s 242 -4.628546 9 C s
416 -4.273372 15 C s 474 -3.970331 17 C s
68 -3.701652 3 C s 387 3.410274 14 C s
271 3.003357 10 C s 144 -2.945505 5 C dyz
Vector 496 Occ=0.000000D+00 E= 1.898725D+00
MO Center= 5.2D-01, 1.6D+00, 2.5D+00, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.577703 8 C s 242 -5.883856 9 C s
97 5.151002 4 C s 474 4.723006 17 C s
126 -3.780693 5 C s 470 -2.730415 17 C s
68 -2.613771 3 C s 532 -2.580900 19 O s
561 -2.319659 20 O s 101 -2.128203 4 C s
Vector 497 Occ=0.000000D+00 E= 1.944352D+00
MO Center= -7.5D-01, -1.0D+00, -2.5D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 20.762404 5 C s 213 -15.861826 8 C s
155 -14.728081 6 C s 184 13.927174 7 C s
97 -8.414641 4 C s 242 7.737856 9 C s
271 -6.013480 10 C s 300 5.446057 11 C s
122 -5.020628 5 C s 416 5.042982 15 C s
Vector 498 Occ=0.000000D+00 E= 1.964923D+00
MO Center= 1.9D+00, 2.4D+00, 3.3D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 5.453505 12 C s 300 -4.238126 11 C s
507 -3.336016 18 C s 478 3.098916 17 C s
361 2.770535 13 C pz 242 -2.741595 9 C s
358 -2.682370 13 C s 376 2.603544 13 C dyz
213 2.421288 8 C s 348 2.190770 12 C dzz
Vector 499 Occ=0.000000D+00 E= 1.976199D+00
MO Center= 1.0D+00, 1.5D+00, 8.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 5.490738 11 C s 329 -4.826439 12 C s
97 -3.329146 4 C s 345 2.976124 12 C dxz
315 2.459097 11 C dxy 435 -2.452017 15 C dzz
402 2.433479 14 C dxy 332 2.379776 12 C pz
401 2.383170 14 C dxx 373 -2.206466 13 C dxy
Vector 500 Occ=0.000000D+00 E= 2.021103D+00
MO Center= 1.7D+00, 2.2D+00, 2.3D+00, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 7.347989 12 C s 300 -5.891809 11 C s
478 5.185888 17 C s 213 -4.653141 8 C s
348 4.445098 12 C dzz 184 4.339249 7 C s
358 -4.086934 13 C s 155 -3.676832 6 C s
374 3.490993 13 C dxz 303 -3.425230 11 C pz
Vector 501 Occ=0.000000D+00 E= 2.046575D+00
MO Center= 4.3D-01, 1.1D+00, 1.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.117495 9 C s 290 4.082505 10 C dzz
300 -3.442882 11 C s 316 -2.489053 11 C dxz
213 -2.437798 8 C s 256 -2.406948 9 C dxx
329 2.409609 12 C s 432 2.316112 15 C dxz
478 -2.235708 17 C s 257 -2.167741 9 C dxy
Vector 502 Occ=0.000000D+00 E= 2.057841D+00
MO Center= 1.6D+00, 2.6D+00, 4.3D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 -2.840476 15 C s 387 2.769098 14 C s
445 -1.911782 16 O s 474 1.819919 17 C s
406 -1.806944 14 C dzz 383 -1.721682 14 C s
184 1.654558 7 C s 419 -1.622382 15 C pz
372 1.539792 13 C dxx 300 -1.365702 11 C s
Vector 503 Occ=0.000000D+00 E= 2.071770D+00
MO Center= 8.4D-01, 1.5D+00, 1.6D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
474 3.307372 17 C s 316 -2.963700 11 C dxz
478 2.951906 17 C s 387 -2.935229 14 C s
290 2.751793 10 C dzz 432 -2.660245 15 C dxz
155 2.620096 6 C s 287 -2.569527 10 C dxz
412 -2.395344 15 C s 238 -2.192420 9 C s
Vector 504 Occ=0.000000D+00 E= 2.080767D+00
MO Center= 1.3D+00, 2.4D+00, 3.6D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.812436 9 C s 296 -2.981844 11 C s
213 -2.864321 8 C s 300 -2.736016 11 C s
383 2.649930 14 C s 238 -2.548414 9 C s
285 2.526505 10 C dxx 286 2.487026 10 C dxy
474 2.485160 17 C s 412 -2.447878 15 C s
Vector 505 Occ=0.000000D+00 E= 2.110876D+00
MO Center= 9.0D-01, 1.8D+00, 2.6D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.883854 9 C s 416 -6.327862 15 C s
329 6.261811 12 C s 213 -5.657903 8 C s
300 -5.519885 11 C s 274 5.205012 10 C pz
435 -4.923007 15 C dzz 267 4.868619 10 C s
387 4.682471 14 C s 296 -4.557437 11 C s
Vector 506 Occ=0.000000D+00 E= 2.190998D+00
MO Center= 1.2D+00, 1.8D+00, 2.0D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.924599 9 C s 287 -5.297993 10 C dxz
213 -5.187782 8 C s 358 4.832468 13 C s
354 -3.822688 13 C s 361 3.762019 13 C pz
383 3.582564 14 C s 300 -3.539591 11 C s
289 -3.295007 10 C dyz 377 -3.268530 13 C dzz
Vector 507 Occ=0.000000D+00 E= 2.230193D+00
MO Center= 9.4D-01, 2.4D+00, 4.0D+00, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
474 6.688747 17 C s 271 4.967249 10 C s
802 -4.120416 43 H s 287 -3.653617 10 C dxz
412 3.544171 15 C s 430 3.411882 15 C dxx
416 -3.260386 15 C s 406 -3.075984 14 C dzz
772 -2.951620 40 H s 792 2.941954 42 H s
Vector 508 Occ=0.000000D+00 E= 2.283576D+00
MO Center= 1.9D+00, 2.3D+00, 3.5D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
445 7.820065 16 O s 406 5.569630 14 C dzz
792 -5.187343 42 H s 377 -5.019569 13 C dzz
782 -4.861236 41 H s 478 -4.811142 17 C s
325 4.372440 12 C s 383 4.318272 14 C s
343 4.223515 12 C dxx 354 -4.091970 13 C s
Vector 509 Occ=0.000000D+00 E= 2.341410D+00
MO Center= 1.2D+00, 1.7D+00, 1.6D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
772 -7.860222 40 H s 319 7.686379 11 C dzz
782 7.127518 41 H s 406 6.201807 14 C dzz
792 -6.189696 42 H s 802 6.034452 43 H s
343 -5.867208 12 C dxx 296 5.699740 11 C s
344 -5.544893 12 C dxy 430 -5.178414 15 C dxx
Vector 510 Occ=0.000000D+00 E= 2.369049D+00
MO Center= 1.9D+00, 2.7D+00, 4.6D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
474 6.672892 17 C s 445 -4.549301 16 O s
518 3.024973 18 C dxy 503 -2.638881 18 C s
519 -2.417936 18 C dxz 490 -2.383720 17 C dxz
406 -2.356609 14 C dzz 802 -2.236543 43 H s
448 -2.076830 16 O pz 430 2.010438 15 C dxx
Vector 511 Occ=0.000000D+00 E= 2.446749D+00
MO Center= 1.3D+00, 1.9D+00, 2.3D+00, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 10.328092 13 C s 474 8.441024 17 C s
416 7.627965 15 C s 287 7.438836 10 C dxz
271 -7.205737 10 C s 300 7.032972 11 C s
242 -6.965446 9 C s 374 -6.850994 13 C dxz
802 6.566941 43 H s 329 -6.505340 12 C s
Vector 512 Occ=0.000000D+00 E= 2.499720D+00
MO Center= 1.0D+00, 3.1D+00, 5.5D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
532 6.752876 19 O s 561 6.234853 20 O s
387 -5.591614 14 C s 358 5.231155 13 C s
503 -4.705364 18 C s 416 3.881445 15 C s
521 3.769775 18 C dyz 374 -3.709319 13 C dxz
792 -3.298330 42 H s 499 -3.193679 18 C s
Vector 513 Occ=0.000000D+00 E= 2.531981D+00
MO Center= 1.8D+00, 2.4D+00, 4.4D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 7.265515 14 C s 445 -6.802747 16 O s
561 5.590700 20 O s 792 5.104910 42 H s
374 4.843745 13 C dxz 416 -4.730839 15 C s
403 4.410590 14 C dxz 406 -4.141647 14 C dzz
359 4.081318 13 C px 383 -3.618299 14 C s
Vector 514 Occ=0.000000D+00 E= 2.572619D+00
MO Center= 1.7D+00, 2.8D+00, 4.2D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
445 8.762789 16 O s 532 -6.172269 19 O s
374 -6.109605 13 C dxz 387 -5.406112 14 C s
782 -4.704674 41 H s 506 -3.933902 18 C pz
561 3.880177 20 O s 329 -3.799417 12 C s
344 3.809744 12 C dxy 376 -3.659681 13 C dyz
Vector 515 Occ=0.000000D+00 E= 2.602136D+00
MO Center= 2.0D+00, 2.6D+00, 3.8D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 5.626246 12 C s 532 -4.594266 19 O s
782 4.489483 41 H s 478 -4.052073 17 C s
300 -3.941412 11 C s 374 3.611436 13 C dxz
343 -3.515858 12 C dxx 561 3.484699 20 O s
506 -3.441708 18 C pz 772 -3.328931 40 H s
Vector 516 Occ=0.000000D+00 E= 2.624996D+00
MO Center= -2.8D+00, -5.4D+00, -4.3D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
602 -2.671918 23 H s 634 -2.671617 26 H s
592 2.499976 22 H s 101 2.168702 4 C s
13 1.769723 1 C pz 72 1.765706 3 C s
644 1.741318 27 H s 622 1.702996 25 H s
612 -1.637926 24 H s 75 1.590255 3 C pz
Vector 517 Occ=0.000000D+00 E= 2.667242D+00
MO Center= 1.0D+00, 3.1D+00, 5.8D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
521 3.518566 18 C dyz 474 3.029716 17 C s
519 -2.753079 18 C dxz 470 -2.202892 17 C s
503 1.840200 18 C s 394 -1.703131 14 C pz
387 1.571595 14 C s 449 -1.573518 16 O s
532 -1.474911 19 O s 535 -1.461070 19 O pz
Vector 518 Occ=0.000000D+00 E= 2.688519D+00
MO Center= 1.1D+00, 1.7D+00, 1.5D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -2.660877 10 C s 213 2.547256 8 C s
220 -2.190072 8 C pz 387 1.953773 14 C s
445 -1.691293 16 O s 764 1.676047 39 H s
416 -1.543372 15 C s 474 1.472518 17 C s
242 -1.429205 9 C s 219 -1.372684 8 C py
Vector 519 Occ=0.000000D+00 E= 2.745991D+00
MO Center= -2.6D+00, -5.5D+00, -4.6D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
582 4.224607 21 H s 43 -3.958480 2 C s
39 3.909322 2 C s 14 2.667158 1 C s
126 -2.615563 5 C s 155 2.120919 6 C s
12 1.893193 1 C py 634 1.853286 26 H s
184 -1.686199 7 C s 6 -1.632114 1 C s
Vector 520 Occ=0.000000D+00 E= 2.753165D+00
MO Center= -1.5D+00, -2.2D+00, -3.6D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.047694 5 C s 249 3.042281 9 C pz
184 2.804600 7 C s 213 -2.781590 8 C s
155 -2.682598 6 C s 97 -2.634207 4 C s
71 -2.505863 3 C pz 133 -2.208550 5 C pz
632 2.199412 26 H s 692 2.195945 32 H s
Vector 521 Occ=0.000000D+00 E= 2.783820D+00
MO Center= -1.4D+00, -1.8D+00, -3.6D+00, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.926060 5 C s 213 -3.306281 8 C s
155 -2.494176 6 C s 712 -2.392249 34 H s
672 -2.163274 30 H s 682 -1.936787 31 H s
97 -1.814194 4 C s 714 1.759897 34 H s
43 -1.559410 2 C s 103 -1.545668 4 C py
Vector 522 Occ=0.000000D+00 E= 2.796557D+00
MO Center= -1.7D+00, -3.0D+00, -3.8D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.582327 5 C s 213 -4.442696 8 C s
39 -3.156864 2 C s 43 2.816284 2 C s
155 -2.608952 6 C s 184 2.576806 7 C s
622 2.486525 25 H s 97 -2.443997 4 C s
122 -2.126598 5 C s 129 2.088337 5 C pz
Vector 523 Occ=0.000000D+00 E= 2.821743D+00
MO Center= -8.7D-01, -1.5D+00, -1.9D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -4.487017 2 C s 14 4.160998 1 C s
97 2.304835 4 C s 188 -2.239441 7 C s
101 2.218388 4 C s 126 -2.129551 5 C s
242 1.942634 9 C s 39 1.928029 2 C s
612 -1.865088 24 H s 762 -1.850250 39 H s
Vector 524 Occ=0.000000D+00 E= 2.834269D+00
MO Center= -7.2D-02, 1.3D-05, -5.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -3.492632 10 C s 126 3.244533 5 C s
155 -2.852498 6 C s 213 2.840148 8 C s
97 -1.992337 4 C s 692 1.899480 32 H s
68 1.854493 3 C s 474 1.779074 17 C s
712 1.759008 34 H s 682 -1.520471 31 H s
Vector 525 Occ=0.000000D+00 E= 2.842439D+00
MO Center= -6.5D-01, -1.4D+00, -1.9D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.308355 2 C s 184 -2.959981 7 C s
14 -2.919267 1 C s 742 -2.417440 37 H s
101 -2.379529 4 C s 300 1.890808 11 C s
10 1.802519 1 C s 188 1.803520 7 C s
191 -1.756725 7 C pz 126 -1.731126 5 C s
Vector 526 Occ=0.000000D+00 E= 2.847021D+00
MO Center= -2.2D-01, -1.9D-01, -8.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -3.141385 6 C s 97 -3.097253 4 C s
68 3.024883 3 C s 14 -2.680723 1 C s
126 2.483039 5 C s 39 -2.165833 2 C s
188 2.110124 7 C s 682 -1.953897 31 H s
43 1.917850 2 C s 217 1.587076 8 C s
Vector 527 Occ=0.000000D+00 E= 2.857540D+00
MO Center= 5.1D-02, -1.6D-01, -4.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 2.605294 12 C s 762 -1.974953 39 H s
248 -1.959985 9 C py 97 -1.944049 4 C s
191 -1.872644 7 C pz 361 1.748323 13 C pz
220 1.696335 8 C pz 155 1.666618 6 C s
14 -1.629220 1 C s 300 -1.589459 11 C s
Vector 528 Occ=0.000000D+00 E= 2.866235D+00
MO Center= 5.2D-01, 5.6D-01, -4.1D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
742 2.166350 37 H s 474 1.669626 17 C s
792 1.676945 42 H s 97 -1.528116 4 C s
242 -1.525466 9 C s 216 -1.513145 8 C pz
782 -1.419871 41 H s 243 -1.397019 9 C px
274 -1.401145 10 C pz 365 -1.403930 13 C pz
Vector 529 Occ=0.000000D+00 E= 2.884377D+00
MO Center= -4.9D-01, -6.6D-01, -1.3D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.055758 5 C s 387 -2.770197 14 C s
43 2.388248 2 C s 68 2.393438 3 C s
39 -1.879520 2 C s 97 -1.790141 4 C s
155 -1.793859 6 C s 300 -1.740362 11 C s
14 -1.717175 1 C s 445 1.659270 16 O s
Vector 530 Occ=0.000000D+00 E= 2.889285D+00
MO Center= -7.3D-01, -1.4D+00, -2.6D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.065071 2 C s 213 3.048853 8 C s
155 -2.776675 6 C s 14 -2.494014 1 C s
68 -2.362282 3 C s 682 -1.905006 31 H s
702 1.873520 33 H s 242 -1.814353 9 C s
300 -1.776791 11 C s 704 -1.737700 33 H s
Vector 531 Occ=0.000000D+00 E= 2.894315D+00
MO Center= 1.1D+00, 1.9D+00, 3.7D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
478 2.805816 17 C s 812 -2.406718 44 H s
475 1.926617 17 C px 278 -1.862424 10 C pz
242 1.464381 9 C s 184 1.437814 7 C s
191 -1.433043 7 C pz 249 1.439272 9 C pz
822 1.434468 45 H s 365 -1.348638 13 C pz
Vector 532 Occ=0.000000D+00 E= 2.907974D+00
MO Center= -1.7D-02, -2.2D-01, -2.3D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.659692 9 C s 271 -4.029357 10 C s
474 -3.437210 17 C s 387 -3.366911 14 C s
184 3.311685 7 C s 416 2.542919 15 C s
792 -2.004223 42 H s 272 1.984840 10 C px
445 1.980140 16 O s 390 1.830738 14 C pz
Vector 533 Occ=0.000000D+00 E= 2.922331D+00
MO Center= -1.2D+00, -2.2D+00, -2.5D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.306506 4 C s 68 -2.750054 3 C s
43 2.538361 2 C s 300 2.328413 11 C s
70 -2.224717 3 C py 184 2.214650 7 C s
271 -2.065962 10 C s 126 1.887387 5 C s
101 -1.864036 4 C s 242 -1.857750 9 C s
Vector 534 Occ=0.000000D+00 E= 2.929775D+00
MO Center= 2.9D-01, 4.1D-01, 2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.066591 10 C s 242 -3.524966 9 C s
14 -3.109812 1 C s 416 -2.787604 15 C s
802 -2.678762 43 H s 387 2.604308 14 C s
782 2.416009 41 H s 474 2.250842 17 C s
126 -1.648330 5 C s 412 1.511588 15 C s
Vector 535 Occ=0.000000D+00 E= 2.933280D+00
MO Center= 7.9D-01, 1.0D+00, 4.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 3.219989 15 C s 782 2.777335 41 H s
772 2.597450 40 H s 14 2.220661 1 C s
449 -2.105435 16 O s 478 2.108082 17 C s
330 -1.953727 12 C px 274 -1.889276 10 C pz
72 -1.733564 3 C s 329 1.654166 12 C s
Vector 536 Occ=0.000000D+00 E= 2.946155D+00
MO Center= -1.3D+00, -2.8D+00, -3.3D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.569958 1 C s 97 5.320082 4 C s
74 3.440921 3 C py 188 -2.382103 7 C s
39 -2.335724 2 C s 70 -2.231422 3 C py
103 2.218876 4 C py 132 2.172286 5 C py
162 2.148994 6 C pz 159 -2.125250 6 C s
Vector 537 Occ=0.000000D+00 E= 2.959533D+00
MO Center= -9.7D-01, -1.7D+00, -2.3D+00, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
474 3.438906 17 C s 43 -2.358785 2 C s
68 -2.155462 3 C s 101 2.137506 4 C s
762 2.042028 39 H s 503 -2.028847 18 C s
126 -1.902879 5 C s 602 1.861680 23 H s
612 -1.836739 24 H s 416 1.745279 15 C s
Vector 538 Occ=0.000000D+00 E= 2.963207D+00
MO Center= 1.3D-01, -1.5D-01, 1.4D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
474 4.712493 17 C s 242 -3.033912 9 C s
478 -2.902046 17 C s 507 2.315150 18 C s
503 -2.254116 18 C s 822 -2.098559 45 H s
43 2.035003 2 C s 532 2.035911 19 O s
14 1.978021 1 C s 39 -1.711581 2 C s
Vector 539 Occ=0.000000D+00 E= 2.974116D+00
MO Center= -8.3D-01, -1.3D+00, -2.5D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.611794 4 C s 242 3.033272 9 C s
271 2.288519 10 C s 126 -2.271163 5 C s
278 2.070592 10 C pz 14 -2.023162 1 C s
70 -1.963840 3 C py 213 -1.864123 8 C s
162 -1.830187 6 C pz 219 1.814542 8 C py
Vector 540 Occ=0.000000D+00 E= 2.985149D+00
MO Center= 1.1D-01, -2.1D-02, 1.9D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
474 4.582295 17 C s 242 4.430196 9 C s
126 2.901816 5 C s 503 -2.614213 18 C s
358 2.552236 13 C s 387 -2.365714 14 C s
274 2.306404 10 C pz 532 2.267007 19 O s
277 1.963904 10 C py 303 -1.924305 11 C pz
Vector 541 Occ=0.000000D+00 E= 2.998281D+00
MO Center= -2.3D-02, -1.5D-01, -7.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
474 3.202960 17 C s 213 2.714156 8 C s
507 2.683211 18 C s 329 -2.296747 12 C s
732 -2.207872 36 H s 300 1.948244 11 C s
155 -1.924871 6 C s 762 -1.666886 39 H s
303 1.422490 11 C pz 478 -1.396699 17 C s
Vector 542 Occ=0.000000D+00 E= 3.020851D+00
MO Center= -9.4D-01, -1.3D+00, -3.3D+00, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.357869 6 C s 213 -2.720182 8 C s
702 -2.621440 33 H s 248 -2.503253 9 C py
278 -2.423112 10 C pz 246 2.304473 9 C s
191 -2.267788 7 C pz 219 -1.955319 8 C py
276 -1.955003 10 C px 159 -1.909809 6 C s
Vector 543 Occ=0.000000D+00 E= 3.029402D+00
MO Center= -9.3D-01, -1.8D+00, -2.3D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.172067 4 C s 126 -2.668145 5 C s
100 2.618505 4 C pz 242 -2.610920 9 C s
742 2.021885 37 H s 101 -1.988435 4 C s
300 1.930286 11 C s 329 -1.936244 12 C s
752 1.936384 38 H s 39 1.831236 2 C s
Vector 544 Occ=0.000000D+00 E= 3.038338D+00
MO Center= 1.9D-01, 4.1D-01, 8.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 4.807157 15 C s 242 -3.858371 9 C s
213 3.082132 8 C s 417 2.983913 15 C px
387 -2.949077 14 C s 802 2.431256 43 H s
329 2.075780 12 C s 274 -1.970514 10 C pz
782 1.969620 41 H s 219 -1.903794 8 C py
Vector 545 Occ=0.000000D+00 E= 3.044617D+00
MO Center= -1.0D+00, -1.9D+00, -2.9D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.298060 3 C s 155 5.316471 6 C s
126 -3.208765 5 C s 652 -2.691907 28 H s
157 -2.660141 6 C py 300 -2.243038 11 C s
416 2.180516 15 C s 100 -2.082065 4 C pz
184 -2.084913 7 C s 10 1.884509 1 C s
Vector 546 Occ=0.000000D+00 E= 3.054454D+00
MO Center= -6.0D-01, -5.9D-01, -1.9D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.611762 7 C s 271 -3.098417 10 C s
155 -2.442241 6 C s 672 -2.320889 30 H s
702 2.006327 33 H s 329 -1.916450 12 C s
358 1.773425 13 C s 692 -1.733251 32 H s
722 -1.619264 35 H s 423 -1.583506 15 C pz
Vector 547 Occ=0.000000D+00 E= 3.061661D+00
MO Center= 1.4D-01, 2.0D-01, 9.6D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 4.199669 15 C s 474 -3.493132 17 C s
387 -3.338569 14 C s 68 -3.108044 3 C s
329 2.925102 12 C s 417 2.435844 15 C px
300 -2.120415 11 C s 802 2.112949 43 H s
772 -1.982803 40 H s 365 1.910279 13 C pz
Vector 548 Occ=0.000000D+00 E= 3.072072D+00
MO Center= -1.1D+00, -1.7D+00, -2.6D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.045242 5 C s 329 2.064197 12 C s
300 -1.770874 11 C s 634 1.616911 26 H s
155 -1.534031 6 C s 101 -1.516337 4 C s
772 -1.426139 40 H s 449 -1.341314 16 O s
130 -1.309803 5 C s 10 -1.234482 1 C s
Vector 549 Occ=0.000000D+00 E= 3.075936D+00
MO Center= -4.5D-01, -8.0D-01, -1.5D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.436048 9 C s 190 -2.699129 7 C py
213 -2.635455 8 C s 712 2.362208 34 H s
249 -2.284700 9 C pz 445 -2.286894 16 O s
186 2.092064 7 C py 714 -1.805687 34 H s
191 -1.779428 7 C pz 126 1.769257 5 C s
Vector 550 Occ=0.000000D+00 E= 3.084959D+00
MO Center= 9.5D-01, 1.5D+00, 2.7D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 4.038331 14 C s 416 -3.608774 15 C s
474 -3.354756 17 C s 358 -3.162269 13 C s
445 -2.898163 16 O s 507 -2.688527 18 C s
390 -2.523928 14 C pz 565 2.508671 20 O s
449 2.387090 16 O s 184 -2.054675 7 C s
Vector 551 Occ=0.000000D+00 E= 3.098227D+00
MO Center= 2.5D-01, 1.2D-01, -7.8D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
445 5.035190 16 O s 329 -4.038209 12 C s
358 3.830293 13 C s 449 -2.719531 16 O s
184 -2.423060 7 C s 361 -2.375952 13 C pz
330 2.225090 12 C px 242 2.182069 9 C s
300 2.024453 11 C s 474 1.831117 17 C s
Vector 552 Occ=0.000000D+00 E= 3.110124D+00
MO Center= 1.7D-01, 1.3D-03, 6.3D-01, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
474 4.896558 17 C s 300 -3.433570 11 C s
812 3.046126 44 H s 470 -2.835800 17 C s
97 2.736215 4 C s 271 2.694206 10 C s
478 2.296289 17 C s 503 -2.133326 18 C s
14 1.976642 1 C s 361 -1.975109 13 C pz
Vector 553 Occ=0.000000D+00 E= 3.122944D+00
MO Center= 9.0D-01, 1.5D+00, 1.6D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
445 5.165852 16 O s 329 -3.675675 12 C s
300 3.650919 11 C s 474 -3.026077 17 C s
507 -2.366737 18 C s 752 2.338341 38 H s
532 2.284338 19 O s 330 2.016114 12 C px
243 1.651305 9 C px 387 -1.639239 14 C s
Vector 554 Occ=0.000000D+00 E= 3.126019D+00
MO Center= -6.9D-01, -1.2D+00, -9.1D-01, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.291984 7 C s 387 -4.698340 14 C s
474 4.374804 17 C s 329 -3.664841 12 C s
242 3.157081 9 C s 271 -2.841144 10 C s
361 -2.796449 13 C pz 390 2.533896 14 C pz
416 2.545903 15 C s 97 -2.396710 4 C s
Vector 555 Occ=0.000000D+00 E= 3.155725D+00
MO Center= 8.9D-01, 1.2D+00, 1.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 4.581672 12 C s 445 -4.191013 16 O s
300 -3.610300 11 C s 474 2.617862 17 C s
330 -2.547371 12 C px 419 -2.188178 15 C pz
782 1.966122 41 H s 303 -1.927677 11 C pz
365 -1.824197 13 C pz 388 -1.761208 14 C px
Vector 556 Occ=0.000000D+00 E= 3.158704D+00
MO Center= 8.3D-01, 1.3D+00, 1.1D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 2.045158 14 C s 507 -1.932566 18 C s
416 -1.650308 15 C s 242 1.600748 9 C s
126 1.533108 5 C s 532 -1.428194 19 O s
361 1.409461 13 C pz 478 1.389528 17 C s
358 -1.353891 13 C s 329 1.343363 12 C s
Vector 557 Occ=0.000000D+00 E= 3.176767D+00
MO Center= 1.2D+00, 2.4D+00, 3.8D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
532 5.977374 19 O s 561 -4.158320 20 O s
445 -2.865271 16 O s 478 -2.682071 17 C s
300 -2.466443 11 C s 329 2.354029 12 C s
822 -2.198070 45 H s 812 -2.179055 44 H s
503 1.850913 18 C s 536 -1.743405 19 O s
Vector 558 Occ=0.000000D+00 E= 3.200838D+00
MO Center= -5.6D-01, -6.7D-01, -1.2D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.668505 5 C s 416 -6.303772 15 C s
213 -5.111996 8 C s 387 4.879070 14 C s
155 -4.710367 6 C s 300 -4.264001 11 C s
184 4.237024 7 C s 329 3.154252 12 C s
271 3.094610 10 C s 358 -2.709977 13 C s
Vector 559 Occ=0.000000D+00 E= 3.210083D+00
MO Center= 1.1D+00, 2.5D+00, 3.5D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
532 6.614822 19 O s 507 5.752859 18 C s
478 -4.553694 17 C s 536 -2.765924 19 O s
300 2.452052 11 C s 416 2.256658 15 C s
329 -2.119781 12 C s 271 -1.882978 10 C s
549 -1.812232 19 O dyy 551 -1.724220 19 O dzz
Vector 560 Occ=0.000000D+00 E= 3.215080D+00
MO Center= -2.7D+00, -5.4D+00, -3.6D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
561 2.004832 20 O s 602 -1.987941 23 H s
592 1.903690 22 H s 155 -1.127438 6 C s
13 1.098166 1 C pz 507 1.054719 18 C s
29 1.036561 1 C dzz 416 -1.020870 15 C s
24 -0.969025 1 C dxx 532 -0.920500 19 O s
Vector 561 Occ=0.000000D+00 E= 3.217633D+00
MO Center= 1.2D+00, 1.7D+00, 4.0D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
561 7.448432 20 O s 507 6.442034 18 C s
358 -2.690760 13 C s 478 -2.684442 17 C s
812 2.541793 44 H s 565 -2.410899 20 O s
445 -2.041787 16 O s 578 -1.995669 20 O dyy
449 1.956603 16 O s 506 -1.908104 18 C pz
Vector 562 Occ=0.000000D+00 E= 3.236224D+00
MO Center= 1.4D+00, 1.4D+00, 2.8D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 -4.325259 15 C s 387 4.210835 14 C s
126 -3.357852 5 C s 213 2.181104 8 C s
155 2.162748 6 C s 822 2.173466 45 H s
390 -2.106910 14 C pz 812 -2.106963 44 H s
417 -1.829797 15 C px 478 1.712384 17 C s
Vector 563 Occ=0.000000D+00 E= 3.240119D+00
MO Center= 4.9D-01, 7.2D-01, 5.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.740422 11 C s 126 4.029356 5 C s
358 3.706718 13 C s 329 -3.460323 12 C s
416 3.152198 15 C s 242 -3.133072 9 C s
155 -2.963975 6 C s 782 -2.845511 41 H s
387 -2.708465 14 C s 478 2.352576 17 C s
Vector 564 Occ=0.000000D+00 E= 3.251816D+00
MO Center= -2.3D-01, -1.0D-01, -7.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.599645 4 C s 682 2.284917 31 H s
155 -2.220049 6 C s 416 2.146901 15 C s
70 -1.884118 3 C py 248 -1.611036 9 C py
329 -1.613676 12 C s 271 -1.490343 10 C s
10 -1.446506 1 C s 39 -1.396725 2 C s
Vector 565 Occ=0.000000D+00 E= 3.290489D+00
MO Center= -1.5D+00, -2.8D+00, -3.1D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.855590 4 C s 10 -3.773251 1 C s
43 -3.764815 2 C s 184 -3.107529 7 C s
126 -2.904693 5 C s 101 2.322629 4 C s
155 2.309353 6 C s 242 -2.201466 9 C s
274 -2.087929 10 C pz 582 1.742568 21 H s
Vector 566 Occ=0.000000D+00 E= 3.296818D+00
MO Center= 6.3D-01, 1.0D+00, 5.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 1.743050 13 C s 316 1.548792 11 C dxz
752 -1.522702 38 H s 782 -1.515137 41 H s
271 -1.442322 10 C s 561 1.267037 20 O s
416 -1.230895 15 C s 249 -1.206150 9 C pz
478 -1.189974 17 C s 247 1.179967 9 C px
Vector 567 Occ=0.000000D+00 E= 3.307925D+00
MO Center= 1.1D+00, 1.6D+00, 1.6D+00, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
478 3.225002 17 C s 329 -2.833366 12 C s
507 -2.607466 18 C s 358 -2.154403 13 C s
445 2.086700 16 O s 155 -1.706920 6 C s
387 -1.550671 14 C s 184 1.478353 7 C s
213 -1.333423 8 C s 782 1.323151 41 H s
Vector 568 Occ=0.000000D+00 E= 3.313186D+00
MO Center= 8.7D-01, 1.4D+00, 1.4D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 3.007416 14 C s 445 -2.834534 16 O s
242 -2.570861 9 C s 329 2.367125 12 C s
478 -2.140697 17 C s 213 2.061460 8 C s
474 -2.002593 17 C s 97 1.635349 4 C s
361 1.480150 13 C pz 126 -1.387288 5 C s
Vector 569 Occ=0.000000D+00 E= 3.320352D+00
MO Center= -6.3D-02, 3.2D-01, -7.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 3.419644 11 C s 387 -3.068408 14 C s
213 1.622827 8 C s 287 -1.543782 10 C dxz
10 -1.304515 1 C s 682 1.285290 31 H s
752 -1.278438 38 H s 127 -1.257012 5 C px
672 -1.221834 30 H s 215 1.209363 8 C py
Vector 570 Occ=0.000000D+00 E= 3.325971D+00
MO Center= 9.1D-01, 1.2D+00, 1.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
474 2.863025 17 C s 478 2.866637 17 C s
507 -2.390688 18 C s 329 -2.282380 12 C s
445 2.079359 16 O s 387 -2.049970 14 C s
126 -1.497828 5 C s 155 1.396167 6 C s
361 -1.387911 13 C pz 300 1.337283 11 C s
Vector 571 Occ=0.000000D+00 E= 3.333821D+00
MO Center= -1.7D+00, -3.4D+00, -4.2D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.024352 1 C s 97 3.607092 4 C s
155 -2.863186 6 C s 99 2.590420 4 C py
652 2.517125 28 H s 126 -2.342054 5 C s
612 -2.248203 24 H s 93 -2.140711 4 C s
40 2.091899 2 C px 622 -1.902376 25 H s
Vector 572 Occ=0.000000D+00 E= 3.341603D+00
MO Center= -7.7D-01, -9.8D-01, -2.5D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.930106 7 C s 213 -2.563041 8 C s
662 -1.593107 29 H s 287 1.571717 10 C dxz
10 -1.460977 1 C s 14 1.422955 1 C s
634 -1.337248 26 H s 126 1.306412 5 C s
155 -1.294920 6 C s 622 1.183498 25 H s
Vector 573 Occ=0.000000D+00 E= 3.362262D+00
MO Center= -1.5D+00, -3.2D+00, -3.8D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.926510 6 C s 97 1.875076 4 C s
242 1.639586 9 C s 101 1.601064 4 C s
126 -1.458331 5 C s 72 1.429082 3 C s
133 1.409950 5 C pz 104 -1.400254 4 C pz
43 -1.320080 2 C s 188 -1.248425 7 C s
Vector 574 Occ=0.000000D+00 E= 3.374031D+00
MO Center= 7.4D-01, 1.4D+00, 2.1D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 2.464541 15 C s 242 -2.219561 9 C s
300 -2.219795 11 C s 387 1.607340 14 C s
507 1.589634 18 C s 274 -1.553179 10 C pz
271 1.299581 10 C s 423 1.007490 15 C pz
249 0.920907 9 C pz 802 -0.920636 43 H s
Vector 575 Occ=0.000000D+00 E= 3.376313D+00
MO Center= 1.2D-01, 1.3D-01, -3.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.260778 6 C s 184 -2.034030 7 C s
216 -1.773495 8 C pz 387 -1.690852 14 C s
762 1.659985 39 H s 133 1.626608 5 C pz
742 1.522326 37 H s 101 1.441869 4 C s
187 1.444999 7 C pz 245 1.371473 9 C pz
Vector 576 Occ=0.000000D+00 E= 3.376832D+00
MO Center= -1.3D+00, -2.9D+00, -3.4D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.281922 1 C s 242 -2.170058 9 C s
39 -2.028547 2 C s 642 1.674949 27 H s
42 -1.426369 2 C pz 155 -1.418925 6 C s
274 -1.385962 10 C pz 71 1.368978 3 C pz
662 1.351334 29 H s 632 -1.252844 26 H s
Vector 577 Occ=0.000000D+00 E= 3.384957D+00
MO Center= 7.6D-01, 9.3D-01, 8.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 5.136579 12 C s 416 -4.781223 15 C s
387 3.394966 14 C s 390 -2.757436 14 C pz
478 -2.643579 17 C s 445 -2.007760 16 O s
365 1.617151 13 C pz 219 1.522703 8 C py
361 1.484012 13 C pz 417 -1.487344 15 C px
Vector 578 Occ=0.000000D+00 E= 3.391689D+00
MO Center= -6.5D-01, -1.0D+00, -1.9D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -2.607277 6 C s 97 2.561075 4 C s
329 -2.035604 12 C s 184 1.951571 7 C s
100 1.567063 4 C pz 652 1.539551 28 H s
157 1.481777 6 C py 133 -1.456302 5 C pz
712 -1.322535 34 H s 190 1.210927 7 C py
Vector 579 Occ=0.000000D+00 E= 3.394287D+00
MO Center= -3.2D-01, -5.7D-01, -1.6D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 3.268137 12 C s 213 2.902331 8 C s
387 -2.701466 14 C s 652 1.832233 28 H s
242 -1.570811 9 C s 10 1.524006 1 C s
191 1.504021 7 C pz 100 1.487443 4 C pz
184 -1.459055 7 C s 278 1.409036 10 C pz
Vector 580 Occ=0.000000D+00 E= 3.406480D+00
MO Center= 4.4D-01, 8.4D-01, 1.1D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 3.875345 11 C s 474 -2.962894 17 C s
126 2.605284 5 C s 387 -2.007479 14 C s
792 1.936671 42 H s 242 -1.863051 9 C s
416 -1.795684 15 C s 419 1.627639 15 C pz
272 -1.455902 10 C px 470 1.344824 17 C s
Vector 581 Occ=0.000000D+00 E= 3.409120D+00
MO Center= -6.4D-01, -9.7D-01, -1.7D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.920196 9 C s 416 -3.713511 15 C s
126 -3.556421 5 C s 155 2.829072 6 C s
274 2.705939 10 C pz 387 -2.047745 14 C s
271 -1.832677 10 C s 358 1.696358 13 C s
157 -1.657177 6 C py 185 -1.665315 7 C px
Vector 582 Occ=0.000000D+00 E= 3.420970D+00
MO Center= 2.2D-01, 3.5D-01, 3.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 3.730573 15 C s 213 3.611094 8 C s
184 -3.238299 7 C s 329 -2.736405 12 C s
390 2.354737 14 C pz 387 -2.149092 14 C s
155 1.583278 6 C s 445 1.459964 16 O s
133 1.363892 5 C pz 186 -1.370451 7 C py
Vector 583 Occ=0.000000D+00 E= 3.421867D+00
MO Center= 6.5D-01, 1.1D+00, 9.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 3.585736 15 C s 329 -3.199761 12 C s
561 -1.958756 20 O s 762 -1.696754 39 H s
39 1.620414 2 C s 184 1.363893 7 C s
794 1.290219 42 H s 361 -1.274169 13 C pz
126 -1.235076 5 C s 245 -1.126072 9 C pz
Vector 584 Occ=0.000000D+00 E= 3.426441D+00
MO Center= -4.9D-02, -7.1D-02, -5.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 5.637883 11 C s 387 -3.742527 14 C s
474 -2.106091 17 C s 272 -1.706911 10 C px
39 1.607147 2 C s 126 -1.567007 5 C s
274 1.458239 10 C pz 374 1.415153 13 C dxz
692 -1.322827 32 H s 714 1.323900 34 H s
Vector 585 Occ=0.000000D+00 E= 3.443218D+00
MO Center= -9.6D-01, -1.3D+00, -1.9D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 3.340274 8 C s 39 2.755830 2 C s
10 -2.736853 1 C s 387 -2.412009 14 C s
97 2.342527 4 C s 300 2.101728 11 C s
155 -1.936045 6 C s 214 -1.575223 8 C px
358 1.559577 13 C s 68 -1.541650 3 C s
Vector 586 Occ=0.000000D+00 E= 3.445714D+00
MO Center= 3.3D-01, 6.0D-01, 6.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.098328 9 C s 271 -3.080051 10 C s
387 -2.917851 14 C s 416 2.759349 15 C s
213 -2.417276 8 C s 445 -2.427288 16 O s
417 2.142727 15 C px 762 2.027564 39 H s
238 -1.910211 9 C s 244 -1.755047 9 C py
Vector 587 Occ=0.000000D+00 E= 3.453045D+00
MO Center= -4.4D-01, -7.9D-01, -8.8D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 4.111570 12 C s 358 -3.059357 13 C s
242 -2.913920 9 C s 271 2.341645 10 C s
303 -2.237882 11 C pz 68 1.871340 3 C s
330 -1.866272 12 C px 445 1.857556 16 O s
103 -1.616480 4 C py 300 -1.589704 11 C s
Vector 588 Occ=0.000000D+00 E= 3.455866D+00
MO Center= -9.0D-01, -1.2D+00, -1.9D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.000582 7 C s 68 -2.223709 3 C s
672 -1.689444 30 H s 329 1.467685 12 C s
421 1.453698 15 C px 127 -1.429429 5 C px
158 -1.333440 6 C pz 772 -1.334654 40 H s
303 -1.315346 11 C pz 186 1.241944 7 C py
Vector 589 Occ=0.000000D+00 E= 3.465916D+00
MO Center= -1.6D+00, -2.9D+00, -3.8D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.346066 3 C s 39 -6.028387 2 C s
97 -3.872180 4 C s 155 3.142260 6 C s
184 -2.994685 7 C s 69 2.133503 3 C px
41 -1.793381 2 C py 642 1.753036 27 H s
592 -1.733246 22 H s 188 1.673830 7 C s
Vector 590 Occ=0.000000D+00 E= 3.474366D+00
MO Center= 1.1D-01, 8.5D-02, -7.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.932926 8 C s 242 -4.587210 9 C s
271 3.768460 10 C s 126 -3.015586 5 C s
445 2.297877 16 O s 329 1.956235 12 C s
243 -1.810657 9 C px 187 -1.754039 7 C pz
238 1.744687 9 C s 300 -1.718831 11 C s
Vector 591 Occ=0.000000D+00 E= 3.478100D+00
MO Center= -3.2D-01, -5.3D-01, 8.7D-02, r^2= 3.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.839284 2 C s 68 -4.564928 3 C s
97 4.176160 4 C s 126 -3.329653 5 C s
387 2.677447 14 C s 155 2.275395 6 C s
14 -2.050347 1 C s 445 2.055533 16 O s
10 -1.866856 1 C s 213 1.845664 8 C s
Vector 592 Occ=0.000000D+00 E= 3.487266D+00
MO Center= 1.6D+00, 1.8D+00, 3.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
474 3.354641 17 C s 300 3.256676 11 C s
503 -2.809081 18 C s 359 2.536990 13 C px
387 2.463603 14 C s 390 -2.418541 14 C pz
475 -2.354597 17 C px 478 2.251260 17 C s
303 2.046121 11 C pz 445 -2.055239 16 O s
Vector 593 Occ=0.000000D+00 E= 3.495220D+00
MO Center= -9.1D-01, -1.6D+00, -1.7D+00, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 -3.888684 13 C s 329 3.858772 12 C s
39 3.728633 2 C s 300 -2.691194 11 C s
10 -2.484209 1 C s 242 -2.126169 9 C s
126 -2.072912 5 C s 68 -1.811537 3 C s
184 1.712893 7 C s 503 -1.574322 18 C s
Vector 594 Occ=0.000000D+00 E= 3.504521D+00
MO Center= -2.5D-01, -2.2D-01, -4.7D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
445 3.231080 16 O s 155 1.935151 6 C s
184 -1.713652 7 C s 782 -1.469756 41 H s
476 1.451751 17 C py 97 1.425750 4 C s
187 1.426961 7 C pz 634 1.343164 26 H s
191 -1.297653 7 C pz 287 1.301613 10 C dxz
Vector 595 Occ=0.000000D+00 E= 3.514618D+00
MO Center= 3.1D-01, 5.7D-01, 5.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
445 6.552156 16 O s 242 5.640815 9 C s
329 -5.581027 12 C s 300 5.040217 11 C s
358 4.963394 13 C s 387 -3.646805 14 C s
474 -3.258749 17 C s 213 -2.987690 8 C s
503 2.708209 18 C s 361 -2.661665 13 C pz
Vector 596 Occ=0.000000D+00 E= 3.523124D+00
MO Center= -8.3D-01, -1.2D+00, -1.9D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.748343 6 C s 416 -2.167067 15 C s
184 -1.842108 7 C s 329 -1.800413 12 C s
474 1.763873 17 C s 10 -1.719388 1 C s
387 1.694378 14 C s 682 1.662639 31 H s
133 1.653787 5 C pz 652 1.597721 28 H s
Vector 597 Occ=0.000000D+00 E= 3.526585D+00
MO Center= 9.2D-01, 1.3D+00, 2.2D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
561 3.142423 20 O s 416 2.847682 15 C s
506 -2.411118 18 C pz 155 1.985309 6 C s
474 -1.961156 17 C s 532 -1.478306 19 O s
503 1.444628 18 C s 213 -1.338150 8 C s
423 1.311008 15 C pz 274 -1.119060 10 C pz
Vector 598 Occ=0.000000D+00 E= 3.528625D+00
MO Center= 2.9D-01, -1.7D-02, 4.8D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
507 -2.694630 18 C s 155 2.654243 6 C s
184 -2.377132 7 C s 242 -2.348273 9 C s
561 -2.196909 20 O s 445 -2.098293 16 O s
97 -2.085203 4 C s 274 -1.902376 10 C pz
358 -1.731374 13 C s 271 1.694646 10 C s
Vector 599 Occ=0.000000D+00 E= 3.535674D+00
MO Center= -9.0D-01, -1.8D+00, -2.1D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.779147 8 C s 242 -7.290383 9 C s
445 -2.665312 16 O s 126 -2.588903 5 C s
187 -2.336786 7 C pz 507 2.029972 18 C s
68 1.909857 3 C s 184 -1.894843 7 C s
274 -1.813169 10 C pz 97 -1.725335 4 C s
Vector 600 Occ=0.000000D+00 E= 3.543843D+00
MO Center= -1.4D+00, -2.5D+00, -2.6D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -7.263107 4 C s 68 6.899290 3 C s
155 4.222534 6 C s 39 -3.574656 2 C s
213 2.944620 8 C s 387 2.283246 14 C s
271 2.214091 10 C s 100 -2.185286 4 C pz
129 -2.140493 5 C pz 132 2.056437 5 C py
Vector 601 Occ=0.000000D+00 E= 3.549783D+00
MO Center= 6.7D-01, 9.5D-01, 7.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.668751 9 C s 358 6.921084 13 C s
387 -6.036982 14 C s 271 -4.322302 10 C s
272 3.916745 10 C px 274 3.682412 10 C pz
329 -3.530855 12 C s 359 -3.512509 13 C px
361 -3.326769 13 C pz 390 2.956834 14 C pz
Vector 602 Occ=0.000000D+00 E= 3.551667D+00
MO Center= -1.4D+00, -2.4D+00, -3.2D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.468762 5 C s 43 -2.418519 2 C s
242 2.145981 9 C s 158 1.936201 6 C pz
101 1.804320 4 C s 592 1.768257 22 H s
712 -1.712652 34 H s 188 -1.686632 7 C s
68 -1.629685 3 C s 213 -1.583541 8 C s
Vector 603 Occ=0.000000D+00 E= 3.559967D+00
MO Center= -7.1D-01, -1.3D+00, -9.1D-01, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -3.302526 9 C s 213 3.177578 8 C s
43 3.081212 2 C s 126 -3.009279 5 C s
532 -2.889009 19 O s 97 2.795168 4 C s
300 -2.515482 11 C s 561 2.490489 20 O s
387 2.443476 14 C s 329 2.352446 12 C s
Vector 604 Occ=0.000000D+00 E= 3.560526D+00
MO Center= 9.9D-02, 1.1D-01, 1.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.171340 8 C s 358 3.451596 13 C s
445 2.855819 16 O s 242 -2.772436 9 C s
214 -2.059278 8 C px 187 -1.912924 7 C pz
271 -1.877219 10 C s 365 1.851413 13 C pz
249 -1.836233 9 C pz 561 1.833450 20 O s
Vector 605 Occ=0.000000D+00 E= 3.564666D+00
MO Center= -5.1D-01, -1.1D+00, -3.9D-01, r^2= 3.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.205224 10 C s 474 2.749427 17 C s
532 -2.502023 19 O s 561 2.279554 20 O s
97 1.933922 4 C s 602 1.821933 23 H s
184 -1.753867 7 C s 478 1.636474 17 C s
213 1.607971 8 C s 219 1.487505 8 C py
Vector 606 Occ=0.000000D+00 E= 3.572415D+00
MO Center= 2.1D-01, 2.5D-01, 1.2D+00, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.405280 8 C s 532 3.806376 19 O s
561 -3.548453 20 O s 242 -2.648286 9 C s
271 -2.422570 10 C s 474 -2.235476 17 C s
506 1.938594 18 C pz 449 1.749687 16 O s
43 1.652886 2 C s 502 1.640150 18 C pz
Vector 607 Occ=0.000000D+00 E= 3.575887D+00
MO Center= -9.9D-01, -2.1D+00, -2.0D+00, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.795653 3 C s 97 -3.527092 4 C s
10 2.659275 1 C s 126 -2.129045 5 C s
184 1.883806 7 C s 39 -1.838179 2 C s
41 1.775008 2 C py 155 1.579543 6 C s
13 -1.483768 1 C pz 822 1.437444 45 H s
Vector 608 Occ=0.000000D+00 E= 3.579918D+00
MO Center= 5.3D-01, 6.2D-01, 4.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.018561 8 C s 532 1.970346 19 O s
478 1.924552 17 C s 561 -1.900046 20 O s
126 -1.785984 5 C s 445 -1.687696 16 O s
43 1.588032 2 C s 365 -1.466724 13 C pz
449 1.460478 16 O s 303 -1.274289 11 C pz
Vector 609 Occ=0.000000D+00 E= 3.583662D+00
MO Center= -1.2D-01, -6.0D-01, -2.4D-01, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
445 3.455892 16 O s 126 -2.701600 5 C s
329 -2.714828 12 C s 822 -2.238848 45 H s
474 -1.961017 17 C s 358 1.708892 13 C s
416 1.691529 15 C s 41 1.611465 2 C py
10 1.554503 1 C s 99 1.556569 4 C py
Vector 610 Occ=0.000000D+00 E= 3.596087D+00
MO Center= -4.9D-01, -8.8D-01, -1.4D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.388070 8 C s 242 -3.822793 9 C s
387 -3.615869 14 C s 126 -2.573227 5 C s
358 2.302112 13 C s 416 2.150898 15 C s
278 2.097835 10 C pz 300 1.711359 11 C s
474 1.575643 17 C s 271 -1.496306 10 C s
Vector 611 Occ=0.000000D+00 E= 3.606024D+00
MO Center= 2.6D-01, 1.7D-01, 7.2D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.698326 7 C s 387 -3.275906 14 C s
822 -2.892302 45 H s 503 -2.716714 18 C s
213 -2.346915 8 C s 445 2.145591 16 O s
358 2.078985 13 C s 155 -2.061376 6 C s
475 -1.930065 17 C px 474 1.791702 17 C s
Vector 612 Occ=0.000000D+00 E= 3.610534D+00
MO Center= -1.6D+00, -3.2D+00, -3.5D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
622 2.169851 25 H s 612 -2.102168 24 H s
387 1.950069 14 C s 242 1.720579 9 C s
416 -1.716498 15 C s 42 -1.697137 2 C pz
38 -1.629184 2 C pz 133 1.612275 5 C pz
40 -1.361103 2 C px 188 -1.316529 7 C s
Vector 613 Occ=0.000000D+00 E= 3.615930D+00
MO Center= 3.1D-01, 5.0D-01, 1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.371194 13 C s 43 -3.199601 2 C s
387 -2.638541 14 C s 329 -2.310686 12 C s
188 -2.013803 7 C s 213 -1.945822 8 C s
248 -1.854944 9 C py 101 1.832310 4 C s
190 -1.822492 7 C py 300 1.708357 11 C s
Vector 614 Occ=0.000000D+00 E= 3.617910D+00
MO Center= -3.0D-01, -4.6D-01, -1.2D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 3.175369 13 C s 271 2.335874 10 C s
184 -1.953041 7 C s 191 -1.786378 7 C pz
449 -1.562973 16 O s 752 -1.556115 38 H s
278 -1.528956 10 C pz 712 -1.529129 34 H s
416 -1.508043 15 C s 186 -1.500385 7 C py
Vector 615 Occ=0.000000D+00 E= 3.624207D+00
MO Center= 7.0D-03, 1.4D-01, -4.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 3.908860 12 C s 126 3.393181 5 C s
358 -3.296229 13 C s 213 -2.837682 8 C s
155 2.553515 6 C s 271 2.428713 10 C s
184 -2.265052 7 C s 300 -2.213159 11 C s
97 -2.129999 4 C s 445 1.986114 16 O s
Vector 616 Occ=0.000000D+00 E= 3.625400D+00
MO Center= -8.4D-01, -1.3D+00, -2.3D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 7.053656 13 C s 329 -5.742996 12 C s
387 -3.971405 14 C s 300 3.726842 11 C s
184 -3.078959 7 C s 155 2.968196 6 C s
474 2.589554 17 C s 303 2.128220 11 C pz
330 2.108557 12 C px 702 2.114800 33 H s
Vector 617 Occ=0.000000D+00 E= 3.636827D+00
MO Center= -1.5D+00, -2.6D+00, -3.3D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
692 2.288253 32 H s 126 2.070224 5 C s
474 1.941360 17 C s 10 -1.562755 1 C s
68 1.523463 3 C s 271 1.485239 10 C s
70 -1.371332 3 C py 155 -1.319849 6 C s
14 1.311263 1 C s 156 1.275417 6 C px
Vector 618 Occ=0.000000D+00 E= 3.638639D+00
MO Center= 7.0D-01, 9.9D-01, 1.1D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
507 -2.420020 18 C s 503 2.309270 18 C s
478 1.961319 17 C s 474 -1.811093 17 C s
387 1.752972 14 C s 532 -1.730456 19 O s
126 1.608941 5 C s 184 -1.611845 7 C s
242 -1.529143 9 C s 360 1.495263 13 C py
Vector 619 Occ=0.000000D+00 E= 3.645412D+00
MO Center= -9.6D-01, -1.7D+00, -2.4D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 3.591496 8 C s 242 -2.351725 9 C s
156 -2.002989 6 C px 157 1.979599 6 C py
712 -1.931497 34 H s 187 -1.898061 7 C pz
186 -1.817627 7 C py 692 -1.779049 32 H s
10 -1.634310 1 C s 249 -1.590056 9 C pz
Vector 620 Occ=0.000000D+00 E= 3.653731D+00
MO Center= 6.6D-01, 9.6D-01, 1.2D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 -3.860097 13 C s 271 3.788870 10 C s
503 -2.966844 18 C s 188 2.588659 7 C s
300 -2.503724 11 C s 329 2.444857 12 C s
43 2.431278 2 C s 445 2.180400 16 O s
387 1.991121 14 C s 101 -1.960278 4 C s
Vector 621 Occ=0.000000D+00 E= 3.666219D+00
MO Center= -6.7D-01, -9.6D-01, -1.6D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 3.272223 11 C s 416 2.428226 15 C s
97 2.324764 4 C s 43 -2.284857 2 C s
126 -2.260985 5 C s 184 -2.120237 7 C s
271 -2.099538 10 C s 387 -2.040563 14 C s
101 2.015097 4 C s 329 -1.919526 12 C s
Vector 622 Occ=0.000000D+00 E= 3.676866D+00
MO Center= -2.9D-01, -7.1D-01, -1.3D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 13.068648 10 C s 300 -10.060649 11 C s
416 -9.923662 15 C s 329 7.641583 12 C s
387 7.105488 14 C s 358 -6.792263 13 C s
303 -4.309711 11 C pz 126 -4.128927 5 C s
417 -3.400193 15 C px 390 -3.313603 14 C pz
Vector 623 Occ=0.000000D+00 E= 3.684379D+00
MO Center= -3.5D-01, -8.3D-01, -1.3D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -5.363728 9 C s 300 5.120564 11 C s
213 4.957298 8 C s 271 -4.804148 10 C s
416 4.602751 15 C s 126 -4.317802 5 C s
445 2.533227 16 O s 155 2.362110 6 C s
272 -2.202758 10 C px 387 -2.135151 14 C s
Vector 624 Occ=0.000000D+00 E= 3.692120D+00
MO Center= -5.2D-01, -1.1D+00, -1.8D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 3.576215 8 C s 445 3.156365 16 O s
387 -2.807233 14 C s 242 -2.674256 9 C s
300 2.389805 11 C s 474 -2.135220 17 C s
416 1.814495 15 C s 359 -1.662160 13 C px
39 -1.470664 2 C s 249 1.404607 9 C pz
Vector 625 Occ=0.000000D+00 E= 3.699408D+00
MO Center= 3.9D-01, 8.4D-02, 2.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
445 3.500662 16 O s 474 -2.983749 17 C s
812 -2.720056 44 H s 478 -2.442416 17 C s
184 -2.214377 7 C s 475 2.215746 17 C px
43 -1.912403 2 C s 245 -1.864596 9 C pz
126 1.824057 5 C s 249 -1.731254 9 C pz
Vector 626 Occ=0.000000D+00 E= 3.704644D+00
MO Center= -1.5D+00, -2.7D+00, -3.2D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.256737 10 C s 300 -3.924840 11 C s
184 -3.864856 7 C s 416 -3.642880 15 C s
43 -3.459644 2 C s 387 3.436119 14 C s
329 3.242258 12 C s 358 -3.240135 13 C s
101 3.125566 4 C s 68 -2.913980 3 C s
Vector 627 Occ=0.000000D+00 E= 3.707542D+00
MO Center= -1.2D+00, -2.1D+00, -3.1D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.365005 2 C s 101 -2.990912 4 C s
126 2.861657 5 C s 155 -1.981158 6 C s
188 1.977875 7 C s 329 1.910434 12 C s
478 -1.847203 17 C s 39 1.622799 2 C s
72 -1.527324 3 C s 162 -1.440889 6 C pz
Vector 628 Occ=0.000000D+00 E= 3.713375D+00
MO Center= 3.7D-01, 2.5D-01, -1.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 2.945676 15 C s 332 -2.679052 12 C pz
329 -2.534167 12 C s 271 -2.458145 10 C s
358 2.311385 13 C s 361 -2.199474 13 C pz
213 1.987471 8 C s 245 1.666541 9 C pz
732 -1.640114 36 H s 672 1.480491 30 H s
Vector 629 Occ=0.000000D+00 E= 3.716091D+00
MO Center= -1.1D+00, -1.9D+00, -2.7D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 -2.474864 7 C pz 43 2.308903 2 C s
97 -2.129514 4 C s 155 1.990104 6 C s
101 -1.933427 4 C s 129 -1.863878 5 C pz
190 -1.835807 7 C py 622 -1.743379 25 H s
39 1.732444 2 C s 602 -1.645716 23 H s
Vector 630 Occ=0.000000D+00 E= 3.731225D+00
MO Center= 2.3D-01, 3.3D-01, 2.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 6.201446 12 C s 300 -5.244564 11 C s
358 -4.708145 13 C s 416 -4.520574 15 C s
271 4.135912 10 C s 474 -3.129031 17 C s
242 2.743939 9 C s 387 2.669264 14 C s
274 2.510235 10 C pz 303 -2.061334 11 C pz
Vector 631 Occ=0.000000D+00 E= 3.735080D+00
MO Center= -1.4D-01, -5.3D-01, -1.3D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 4.461910 14 C s 478 3.806711 17 C s
358 -3.411519 13 C s 474 2.926128 17 C s
445 -2.589971 16 O s 416 -2.448856 15 C s
365 -2.112642 13 C pz 359 1.871461 13 C px
271 1.760779 10 C s 354 1.654503 13 C s
Vector 632 Occ=0.000000D+00 E= 3.742112D+00
MO Center= -5.4D-01, -9.8D-01, -1.4D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.457169 10 C s 387 6.184305 14 C s
358 -5.903805 13 C s 213 5.627308 8 C s
416 -5.285063 15 C s 329 4.496889 12 C s
300 -4.314479 11 C s 242 -3.485110 9 C s
390 -2.967303 14 C pz 187 -2.775920 7 C pz
Vector 633 Occ=0.000000D+00 E= 3.744932D+00
MO Center= -1.1D+00, -1.8D+00, -2.8D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.301202 10 C s 155 2.778628 6 C s
387 2.645894 14 C s 184 -2.298861 7 C s
358 -2.266494 13 C s 416 -2.227396 15 C s
474 2.107746 17 C s 97 -1.861993 4 C s
329 1.823016 12 C s 445 -1.815190 16 O s
Vector 634 Occ=0.000000D+00 E= 3.755609D+00
MO Center= 8.9D-01, 1.0D+00, 1.7D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 -6.145404 13 C s 271 5.661510 10 C s
387 5.195113 14 C s 416 -5.128718 15 C s
478 4.945591 17 C s 329 3.924719 12 C s
390 -2.797894 14 C pz 503 2.716150 18 C s
300 -2.551717 11 C s 507 -2.268922 18 C s
Vector 635 Occ=0.000000D+00 E= 3.763535D+00
MO Center= 9.3D-02, -1.9D-02, 5.6D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 2.226537 10 C pz 271 -2.197700 10 C s
43 2.057968 2 C s 213 2.065841 8 C s
97 -1.972402 4 C s 191 1.953792 7 C pz
449 1.790134 16 O s 246 -1.691374 9 C s
702 -1.633655 33 H s 248 1.569736 9 C py
Vector 636 Occ=0.000000D+00 E= 3.766726D+00
MO Center= -4.9D-01, -1.0D+00, -1.0D+00, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
474 2.838125 17 C s 387 2.726076 14 C s
358 -2.489194 13 C s 126 2.297062 5 C s
612 -2.158794 24 H s 43 2.111216 2 C s
416 -1.861904 15 C s 503 -1.817764 18 C s
300 -1.782418 11 C s 445 -1.572988 16 O s
Vector 637 Occ=0.000000D+00 E= 3.772054D+00
MO Center= -3.6D-01, -7.5D-01, -1.3D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.366549 10 C s 387 3.493705 14 C s
416 -3.487379 15 C s 300 -3.245646 11 C s
329 3.170850 12 C s 358 -2.605567 13 C s
191 -2.375972 7 C pz 732 2.335156 36 H s
214 -2.253248 8 C px 127 2.077067 5 C px
Vector 638 Occ=0.000000D+00 E= 3.774425D+00
MO Center= -8.2D-01, -1.2D+00, -2.1D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 7.786576 15 C s 329 -7.182922 12 C s
358 6.910281 13 C s 387 -6.887969 14 C s
300 6.816838 11 C s 242 -6.156089 9 C s
274 -5.524046 10 C pz 271 -4.878505 10 C s
43 3.705828 2 C s 303 3.479456 11 C pz
Vector 639 Occ=0.000000D+00 E= 3.782722D+00
MO Center= -5.9D-01, -8.0D-01, -1.6D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 5.251105 11 C s 387 -5.033700 14 C s
329 -4.637792 12 C s 416 4.525571 15 C s
358 4.473582 13 C s 271 -3.362624 10 C s
274 -2.682173 10 C pz 191 2.341607 7 C pz
445 2.202918 16 O s 272 -2.172018 10 C px
Vector 640 Occ=0.000000D+00 E= 3.798756D+00
MO Center= -7.4D-01, -1.1D+00, -2.3D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 2.534047 10 C s 274 -2.320185 10 C pz
43 -2.258387 2 C s 97 2.172544 4 C s
722 -2.100648 35 H s 642 -1.915973 27 H s
652 -1.839827 28 H s 242 -1.750843 9 C s
14 1.728899 1 C s 243 -1.673528 9 C px
Vector 641 Occ=0.000000D+00 E= 3.799735D+00
MO Center= -1.2D+00, -2.1D+00, -2.9D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.947591 4 C s 43 -2.542597 2 C s
101 2.546846 4 C s 416 -1.672344 15 C s
762 -1.627585 39 H s 220 1.601318 8 C pz
72 1.513377 3 C s 126 -1.464796 5 C s
271 1.437930 10 C s 57 1.363437 2 C dyz
Vector 642 Occ=0.000000D+00 E= 3.803467D+00
MO Center= -1.7D+00, -3.1D+00, -4.4D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.406976 4 C s 68 -1.983082 3 C s
6 1.691502 1 C s 10 -1.517617 1 C s
112 1.479350 4 C dxy 632 1.484348 26 H s
64 -1.378300 3 C s 87 -1.323076 3 C dzz
41 1.287868 2 C py 652 -1.175312 28 H s
Vector 643 Occ=0.000000D+00 E= 3.813950D+00
MO Center= -1.1D+00, -1.5D+00, -2.6D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.912057 2 C s 101 -3.253893 4 C s
74 2.293631 3 C py 155 -2.247269 6 C s
274 1.733471 10 C pz 300 1.613746 11 C s
652 -1.613652 28 H s 184 1.566977 7 C s
116 1.473125 4 C dzz 271 -1.451639 10 C s
Vector 644 Occ=0.000000D+00 E= 3.823896D+00
MO Center= -8.1D-01, -1.2D+00, -2.0D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.747916 2 C s 101 -3.613642 4 C s
74 3.425003 3 C py 184 -2.184839 7 C s
159 -2.089964 6 C s 272 2.035261 10 C px
213 1.815021 8 C s 300 -1.786111 11 C s
742 -1.708581 37 H s 271 -1.684528 10 C s
Vector 645 Occ=0.000000D+00 E= 3.830326D+00
MO Center= -7.8D-01, -1.4D+00, -2.0D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.097345 7 C s 213 -2.218735 8 C s
271 1.917986 10 C s 93 -1.807560 4 C s
358 -1.799583 13 C s 652 1.551060 28 H s
155 -1.528273 6 C s 802 1.461568 43 H s
662 1.432717 29 H s 359 1.420819 13 C px
Vector 646 Occ=0.000000D+00 E= 3.832988D+00
MO Center= 4.0D-01, 9.0D-01, 8.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 3.251340 11 C s 272 -2.727310 10 C px
184 -2.586805 7 C s 359 -2.596232 13 C px
387 -2.546657 14 C s 358 2.451804 13 C s
445 2.426745 16 O s 388 -2.375881 14 C px
245 -2.156340 9 C pz 478 -1.994762 17 C s
Vector 647 Occ=0.000000D+00 E= 3.837494D+00
MO Center= -5.6D-01, -8.1D-01, -6.6D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 3.371825 13 C s 242 -2.685749 9 C s
387 -2.611438 14 C s 300 2.591958 11 C s
329 -2.536364 12 C s 14 2.423846 1 C s
272 -2.178927 10 C px 274 -2.158425 10 C pz
303 1.827594 11 C pz 416 1.677698 15 C s
Vector 648 Occ=0.000000D+00 E= 3.844345D+00
MO Center= -1.2D+00, -1.7D+00, -3.1D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.316232 2 C s 416 -2.923931 15 C s
271 2.859990 10 C s 39 2.355841 2 C s
126 2.333371 5 C s 300 -2.288535 11 C s
652 2.244962 28 H s 68 -2.218824 3 C s
101 -2.183139 4 C s 188 2.158741 7 C s
Vector 649 Occ=0.000000D+00 E= 3.858568D+00
MO Center= -1.6D+00, -3.0D+00, -2.6D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.335517 9 C s 190 2.206829 7 C py
300 -1.994206 11 C s 272 1.673468 10 C px
248 1.656837 9 C py 159 1.588794 6 C s
274 1.486501 10 C pz 416 -1.455884 15 C s
634 1.459835 26 H s 387 1.445772 14 C s
Vector 650 Occ=0.000000D+00 E= 3.860755D+00
MO Center= 1.6D-02, 3.9D-01, 4.8D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
474 2.902633 17 C s 722 -1.698636 35 H s
449 -1.655233 16 O s 445 -1.589202 16 O s
68 1.551526 3 C s 358 1.541078 13 C s
772 -1.540164 40 H s 155 1.426398 6 C s
477 -1.386569 17 C pz 287 -1.341803 10 C dxz
Vector 651 Occ=0.000000D+00 E= 3.865967D+00
MO Center= -1.9D-01, -8.7D-03, -7.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.052719 6 C s 184 -2.662309 7 C s
762 2.212116 39 H s 752 -2.164387 38 H s
191 1.972397 7 C pz 219 1.981954 8 C py
159 1.888349 6 C s 243 -1.865062 9 C px
101 1.748633 4 C s 39 -1.691997 2 C s
Vector 652 Occ=0.000000D+00 E= 3.877293D+00
MO Center= -1.4D-01, 1.9D-01, -3.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 5.583188 15 C s 300 5.445061 11 C s
329 -4.978411 12 C s 387 -4.853919 14 C s
358 3.479204 13 C s 274 -3.090016 10 C pz
271 -2.894647 10 C s 474 -2.760638 17 C s
303 2.744016 11 C pz 417 2.349683 15 C px
Vector 653 Occ=0.000000D+00 E= 3.878372D+00
MO Center= -1.3D+00, -1.9D+00, -3.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.819882 4 C s 213 3.445027 8 C s
68 -2.969410 3 C s 126 -2.721566 5 C s
39 2.330908 2 C s 155 -2.164679 6 C s
158 -2.153748 6 C pz 187 -2.161070 7 C pz
632 -2.137202 26 H s 162 1.895428 6 C pz
Vector 654 Occ=0.000000D+00 E= 3.897529D+00
MO Center= -5.8D-01, -8.0D-01, -2.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.755351 10 C s 300 -7.497102 11 C s
416 -6.038397 15 C s 358 -5.946675 13 C s
387 5.682005 14 C s 329 5.577956 12 C s
242 2.612742 9 C s 303 -2.599808 11 C pz
330 -2.573852 12 C px 274 2.537162 10 C pz
Vector 655 Occ=0.000000D+00 E= 3.907846D+00
MO Center= -1.2D+00, -1.6D+00, -3.3D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 3.975101 13 C s 329 -3.717280 12 C s
300 3.676395 11 C s 387 -3.641314 14 C s
271 -3.571051 10 C s 416 3.532708 15 C s
672 2.375780 30 H s 274 -2.247323 10 C pz
303 1.961387 11 C pz 127 1.788978 5 C px
Vector 656 Occ=0.000000D+00 E= 3.913582D+00
MO Center= -1.0D+00, -1.8D+00, -2.6D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.926829 10 C s 358 -6.256065 13 C s
416 -6.102774 15 C s 387 5.974733 14 C s
300 -5.378648 11 C s 329 5.065768 12 C s
68 4.021959 3 C s 43 3.217503 2 C s
390 -2.999763 14 C pz 213 2.806984 8 C s
Vector 657 Occ=0.000000D+00 E= 3.929289D+00
MO Center= -3.0D-01, -2.3D-01, -7.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.711811 10 C s 300 -3.845465 11 C s
416 -2.718510 15 C s 329 2.396906 12 C s
358 -2.287940 13 C s 387 1.756936 14 C s
290 -1.722816 10 C dzz 286 1.555054 10 C dxy
39 1.444449 2 C s 474 -1.406939 17 C s
Vector 658 Occ=0.000000D+00 E= 3.942551D+00
MO Center= -3.2D-01, -5.2D-01, -1.3D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 -7.781362 13 C s 271 7.692797 10 C s
387 7.328955 14 C s 416 -6.385864 15 C s
329 5.933442 12 C s 213 4.858863 8 C s
242 -4.711544 9 C s 43 -4.596340 2 C s
300 -4.382511 11 C s 287 3.976572 10 C dxz
Vector 659 Occ=0.000000D+00 E= 3.947858D+00
MO Center= 1.4D-02, 3.8D-01, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
792 3.272517 42 H s 802 -3.087671 43 H s
406 -2.942557 14 C dzz 772 2.891183 40 H s
296 -2.803264 11 C s 431 2.322714 15 C dxy
300 2.290151 11 C s 319 -2.269061 11 C dzz
430 2.140285 15 C dxx 348 2.124763 12 C dzz
Vector 660 Occ=0.000000D+00 E= 3.951050D+00
MO Center= -1.7D+00, -3.1D+00, -3.8D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -2.694005 7 C s 155 2.482838 6 C s
662 -1.818448 29 H s 97 1.454607 4 C s
692 1.339615 32 H s 157 -1.317474 6 C py
103 -1.259784 4 C py 72 -1.191200 3 C s
190 1.148311 7 C py 127 -1.140920 5 C px
Vector 661 Occ=0.000000D+00 E= 3.961030D+00
MO Center= -5.0D-01, -1.0D+00, -2.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.618972 8 C s 387 2.523639 14 C s
242 -2.327725 9 C s 188 -1.750191 7 C s
14 1.700789 1 C s 287 1.682857 10 C dxz
762 -1.633396 39 H s 126 1.585592 5 C s
249 -1.557810 9 C pz 692 -1.565467 32 H s
Vector 662 Occ=0.000000D+00 E= 3.967280D+00
MO Center= -1.1D+00, -1.5D+00, -3.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.440997 10 C s 358 -3.658286 13 C s
300 -3.257116 11 C s 387 3.016773 14 C s
329 2.908051 12 C s 184 -2.741058 7 C s
416 -2.453429 15 C s 14 -2.422299 1 C s
188 1.997634 7 C s 43 1.820815 2 C s
Vector 663 Occ=0.000000D+00 E= 3.972667D+00
MO Center= -6.7D-01, -1.1D+00, -2.2D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 3.590974 8 C s 271 -3.082748 10 C s
242 -1.711267 9 C s 416 1.549515 15 C s
419 -1.501190 15 C pz 267 1.274454 10 C s
144 1.234291 5 C dyz 272 1.213698 10 C px
185 -1.191388 7 C px 403 1.142344 14 C dxz
Vector 664 Occ=0.000000D+00 E= 3.980693D+00
MO Center= -9.6D-01, -1.5D+00, -2.7D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.701577 10 C s 416 -4.936808 15 C s
358 -4.623253 13 C s 300 -4.118439 11 C s
387 3.877647 14 C s 329 3.721101 12 C s
43 3.349807 2 C s 126 2.336121 5 C s
14 -2.323152 1 C s 155 -2.010000 6 C s
Vector 665 Occ=0.000000D+00 E= 3.987607D+00
MO Center= 1.2D+00, 1.0D+00, 1.4D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 -6.233394 15 C s 271 6.037579 10 C s
358 -5.997126 13 C s 387 5.418147 14 C s
300 -5.262637 11 C s 329 5.191996 12 C s
361 3.023837 13 C pz 390 -2.802822 14 C pz
417 -2.101643 15 C px 267 -2.001931 10 C s
Vector 666 Occ=0.000000D+00 E= 3.992112D+00
MO Center= -1.7D+00, -3.8D+00, -4.6D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 1.632785 4 C pz 74 1.581575 3 C py
634 1.562458 26 H s 100 1.502169 4 C pz
271 -1.400872 10 C s 662 -1.347192 29 H s
242 -1.303643 9 C s 75 -1.277678 3 C pz
190 1.257767 7 C py 652 1.172116 28 H s
Vector 667 Occ=0.000000D+00 E= 3.995848D+00
MO Center= 2.0D-01, -3.3D-02, -1.1D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 3.708655 13 C s 387 -3.115324 14 C s
271 -2.767675 10 C s 416 2.454420 15 C s
329 -2.366582 12 C s 772 -2.045814 40 H s
782 1.976725 41 H s 300 1.959620 11 C s
126 1.850639 5 C s 319 1.842764 11 C dzz
Vector 668 Occ=0.000000D+00 E= 4.001728D+00
MO Center= 2.2D+00, 1.9D+00, 3.7D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
478 4.015376 17 C s 358 -3.465478 13 C s
387 3.412515 14 C s 271 2.743791 10 C s
474 2.601127 17 C s 782 -2.221063 41 H s
416 -2.146507 15 C s 300 -2.081255 11 C s
344 2.006203 12 C dxy 772 2.007248 40 H s
Vector 669 Occ=0.000000D+00 E= 4.006242D+00
MO Center= 7.3D-01, 8.5D-01, 3.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
474 2.261875 17 C s 345 -1.570232 12 C dxz
358 -1.552724 13 C s 387 1.480456 14 C s
14 -1.434996 1 C s 287 1.397694 10 C dxz
449 -1.377430 16 O s 316 1.352481 11 C dxz
249 -1.322411 9 C pz 72 1.275453 3 C s
Vector 670 Occ=0.000000D+00 E= 4.017363D+00
MO Center= -1.3D+00, -2.3D+00, -3.2D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.346138 8 C s 242 -2.207526 9 C s
159 -1.348367 6 C s 43 1.317672 2 C s
103 1.285999 4 C py 101 -1.136578 4 C s
162 1.009732 6 C pz 682 -0.974475 31 H s
39 0.966960 2 C s 189 -0.965560 7 C px
Vector 671 Occ=0.000000D+00 E= 4.024918D+00
MO Center= -3.7D-01, -4.0D-01, -3.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.323450 10 C s 416 -4.134865 15 C s
387 2.763135 14 C s 300 -2.744477 11 C s
329 2.630488 12 C s 274 2.373480 10 C pz
184 -2.240245 7 C s 358 -2.150042 13 C s
43 -1.606533 2 C s 390 -1.540607 14 C pz
Vector 672 Occ=0.000000D+00 E= 4.030313D+00
MO Center= 6.5D-01, 7.7D-01, 1.0D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.011270 9 C s 155 1.319042 6 C s
319 -1.298282 11 C dzz 358 -1.285567 13 C s
14 -1.214600 1 C s 772 1.211930 40 H s
394 1.080043 14 C pz 72 1.056195 3 C s
682 1.033503 31 H s 68 0.998757 3 C s
Vector 673 Occ=0.000000D+00 E= 4.034824D+00
MO Center= 9.1D-01, 8.2D-01, -3.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 3.340533 13 C s 387 -3.080999 14 C s
14 -1.653525 1 C s 416 1.580092 15 C s
242 1.565595 9 C s 354 -1.483811 13 C s
344 -1.445548 12 C dxy 782 1.429994 41 H s
474 -1.350105 17 C s 68 1.317162 3 C s
Vector 674 Occ=0.000000D+00 E= 4.042651D+00
MO Center= 8.6D-01, 9.3D-01, 4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.541661 10 C s 358 -5.190820 13 C s
387 4.515474 14 C s 416 -4.434816 15 C s
300 -4.320301 11 C s 329 3.199830 12 C s
267 -2.107460 10 C s 278 1.852152 10 C pz
246 -1.730085 9 C s 184 -1.719934 7 C s
Vector 675 Occ=0.000000D+00 E= 4.045758D+00
MO Center= -1.6D+00, -2.7D+00, -3.3D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 -2.761127 15 C s 271 2.707246 10 C s
300 -2.578162 11 C s 387 2.040836 14 C s
329 1.791083 12 C s 43 1.271636 2 C s
274 1.185370 10 C pz 46 1.072925 2 C pz
71 -1.074923 3 C pz 272 1.049554 10 C px
Vector 676 Occ=0.000000D+00 E= 4.059202D+00
MO Center= -5.4D-01, -6.3D-01, -1.3D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 -2.867838 15 C s 271 2.805668 10 C s
419 2.401923 15 C pz 772 2.379506 40 H s
14 -2.271582 1 C s 155 2.196032 6 C s
319 -2.098250 11 C dzz 184 -1.741408 7 C s
301 -1.661691 11 C px 274 1.558777 10 C pz
Vector 677 Occ=0.000000D+00 E= 4.064044D+00
MO Center= -9.1D-01, -1.5D+00, -2.8D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.109388 1 C s 271 2.898478 10 C s
97 2.054721 4 C s 126 -1.888853 5 C s
72 -1.844325 3 C s 416 -1.817998 15 C s
213 1.735226 8 C s 68 -1.487034 3 C s
242 -1.424268 9 C s 300 -1.329192 11 C s
Vector 678 Occ=0.000000D+00 E= 4.076613D+00
MO Center= -1.4D+00, -1.8D+00, -3.2D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.111628 10 C s 416 -3.421578 15 C s
300 -3.012261 11 C s 387 2.983894 14 C s
329 2.485330 12 C s 184 -2.189972 7 C s
68 1.822317 3 C s 358 -1.763834 13 C s
72 1.737021 3 C s 14 -1.629812 1 C s
Vector 679 Occ=0.000000D+00 E= 4.083600D+00
MO Center= -1.9D+00, -3.5D+00, -4.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.099476 3 C s 300 1.881697 11 C s
43 1.673814 2 C s 97 -1.663555 4 C s
74 1.332528 3 C py 387 -1.242021 14 C s
73 1.148529 3 C px 101 -1.023133 4 C s
272 -0.984776 10 C px 712 0.915230 34 H s
Vector 680 Occ=0.000000D+00 E= 4.093606D+00
MO Center= 6.1D-01, 1.2D+00, 3.0D+00, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
474 4.211050 17 C s 329 -2.948490 12 C s
503 -2.640442 18 C s 300 2.143138 11 C s
506 1.968999 18 C pz 532 1.851093 19 O s
271 -1.764250 10 C s 792 1.612165 42 H s
406 -1.532503 14 C dzz 213 -1.515278 8 C s
Vector 681 Occ=0.000000D+00 E= 4.096340D+00
MO Center= 1.7D+00, 1.9D+00, 3.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 -2.716381 15 C s 300 2.585098 11 C s
358 -2.147262 13 C s 507 2.010076 18 C s
772 2.006844 40 H s 532 -1.662017 19 O s
272 -1.651280 10 C px 503 1.498318 18 C s
475 -1.443224 17 C px 387 1.432657 14 C s
Vector 682 Occ=0.000000D+00 E= 4.105783D+00
MO Center= -9.6D-01, -1.9D+00, -2.4D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 3.145570 15 C s 387 -2.990371 14 C s
300 2.950351 11 C s 358 2.775616 13 C s
329 -2.583601 12 C s 271 -2.467953 10 C s
14 1.721305 1 C s 72 -1.270360 3 C s
272 -1.142722 10 C px 417 1.140710 15 C px
Vector 683 Occ=0.000000D+00 E= 4.110839D+00
MO Center= 3.1D-01, 4.1D-01, 4.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 5.044844 14 C s 416 -4.081208 15 C s
358 -3.648107 13 C s 271 2.940872 10 C s
445 2.937301 16 O s 474 -2.710441 17 C s
772 -2.458605 40 H s 319 2.340186 11 C dzz
300 -2.328081 11 C s 383 -2.251841 14 C s
Vector 684 Occ=0.000000D+00 E= 4.116078D+00
MO Center= -8.6D-01, -1.0D+00, -1.9D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 -5.984580 15 C s 387 5.898522 14 C s
329 3.776681 12 C s 358 -3.737835 13 C s
300 -3.502108 11 C s 271 2.899077 10 C s
126 2.606381 5 C s 68 -2.435975 3 C s
242 2.387040 9 C s 213 -2.333651 8 C s
Vector 685 Occ=0.000000D+00 E= 4.125879D+00
MO Center= -1.4D+00, -2.6D+00, -2.9D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 4.287551 12 C s 387 4.302783 14 C s
300 -3.604778 11 C s 358 -3.537984 13 C s
14 3.470739 1 C s 213 3.122729 8 C s
416 -3.032780 15 C s 271 2.786641 10 C s
242 -1.875432 9 C s 72 -1.656513 3 C s
Vector 686 Occ=0.000000D+00 E= 4.135392D+00
MO Center= -2.0D+00, -3.8D+00, -3.6D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 2.901261 15 C s 329 -2.521668 12 C s
72 -2.318405 3 C s 101 -2.275679 4 C s
188 2.076887 7 C s 387 -2.053821 14 C s
97 2.034133 4 C s 358 1.820244 13 C s
43 1.790177 2 C s 300 1.737329 11 C s
Vector 687 Occ=0.000000D+00 E= 4.137421D+00
MO Center= -1.8D+00, -3.1D+00, -3.2D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 3.193373 12 C s 358 -3.018145 13 C s
387 2.991115 14 C s 300 -2.873217 11 C s
416 -2.569644 15 C s 68 2.417526 3 C s
213 1.893246 8 C s 126 -1.735106 5 C s
215 1.191485 8 C py 271 1.182316 10 C s
Vector 688 Occ=0.000000D+00 E= 4.144439D+00
MO Center= -1.1D+00, -1.6D+00, -2.7D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.131680 2 C s 213 -1.988659 8 C s
101 -1.758724 4 C s 97 -1.719509 4 C s
126 1.619246 5 C s 188 1.387898 7 C s
68 1.260739 3 C s 248 1.201341 9 C py
72 -1.159872 3 C s 217 1.095658 8 C s
Vector 689 Occ=0.000000D+00 E= 4.152730D+00
MO Center= -1.1D+00, -2.6D+00, -2.3D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 5.726478 12 C s 300 -3.563871 11 C s
271 2.860848 10 C s 782 2.484206 41 H s
325 -2.418746 12 C s 358 -2.257019 13 C s
101 2.166163 4 C s 43 -2.116395 2 C s
97 -2.034439 4 C s 416 -1.994387 15 C s
Vector 690 Occ=0.000000D+00 E= 4.160919D+00
MO Center= -2.6D-01, -5.3D-01, -1.1D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 7.610305 12 C s 300 -5.039490 11 C s
358 -4.015761 13 C s 271 3.453359 10 C s
213 -2.691472 8 C s 325 -2.534398 12 C s
97 2.401545 4 C s 416 -2.413329 15 C s
303 -2.273535 11 C pz 782 2.267007 41 H s
Vector 691 Occ=0.000000D+00 E= 4.161998D+00
MO Center= 4.7D-01, 6.9D-01, -1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
445 3.650862 16 O s 802 -3.515310 43 H s
431 2.480836 15 C dxy 430 2.335897 15 C dxx
329 -2.096673 12 C s 188 1.941468 7 C s
287 -1.919449 10 C dxz 412 1.870284 15 C s
782 -1.740773 41 H s 272 1.684186 10 C px
Vector 692 Occ=0.000000D+00 E= 4.171043D+00
MO Center= -1.3D+00, -2.0D+00, -2.7D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.778039 8 C s 329 2.210967 12 C s
242 -2.018313 9 C s 126 -1.749089 5 C s
271 1.508071 10 C s 68 1.304742 3 C s
97 -1.287446 4 C s 387 -1.227479 14 C s
416 -1.227004 15 C s 162 -1.202668 6 C pz
Vector 693 Occ=0.000000D+00 E= 4.176662D+00
MO Center= -9.1D-01, -1.6D+00, -2.5D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 -4.268435 12 C s 300 4.168921 11 C s
68 -2.438360 3 C s 155 -1.860275 6 C s
782 -1.801343 41 H s 358 1.751822 13 C s
325 1.683900 12 C s 43 -1.630407 2 C s
97 1.633691 4 C s 249 1.602733 9 C pz
Vector 694 Occ=0.000000D+00 E= 4.182710D+00
MO Center= -1.1D+00, -1.8D+00, -2.9D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.176017 5 C s 242 -2.459841 9 C s
68 -2.226663 3 C s 155 -2.036484 6 C s
97 2.006945 4 C s 245 -1.488007 9 C pz
100 1.369821 4 C pz 184 -1.334967 7 C s
274 -1.331672 10 C pz 243 -1.248538 9 C px
Vector 695 Occ=0.000000D+00 E= 4.193550D+00
MO Center= -9.9D-01, -1.1D+00, -2.2D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 2.585589 10 C pz 97 2.512450 4 C s
387 -2.239789 14 C s 155 -2.122926 6 C s
184 2.058468 7 C s 213 1.802685 8 C s
416 -1.747499 15 C s 101 -1.711409 4 C s
43 1.685218 2 C s 290 -1.560331 10 C dzz
Vector 696 Occ=0.000000D+00 E= 4.193855D+00
MO Center= -6.5D-01, -1.5D+00, -2.3D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 5.075803 11 C s 329 -3.813980 12 C s
416 -3.026769 15 C s 358 2.170229 13 C s
155 -2.093864 6 C s 184 2.070392 7 C s
43 1.830665 2 C s 101 -1.754253 4 C s
97 -1.726307 4 C s 68 1.608338 3 C s
Vector 697 Occ=0.000000D+00 E= 4.215907D+00
MO Center= -3.6D-02, -4.7D-01, -1.0D+00, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 6.308921 11 C s 155 2.988592 6 C s
97 -2.802765 4 C s 272 -2.566228 10 C px
416 -2.347555 15 C s 329 -2.154230 12 C s
184 -1.927488 7 C s 68 1.823834 3 C s
358 1.694911 13 C s 213 -1.670356 8 C s
Vector 698 Occ=0.000000D+00 E= 4.222141D+00
MO Center= -1.0D+00, -1.6D+00, -2.3D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.016947 9 C s 213 -3.144568 8 C s
155 3.031256 6 C s 39 2.381895 2 C s
387 -1.963484 14 C s 10 -1.832295 1 C s
300 1.819810 11 C s 126 -1.798333 5 C s
358 1.716526 13 C s 274 1.607143 10 C pz
Vector 699 Occ=0.000000D+00 E= 4.230398D+00
MO Center= -1.7D+00, -3.9D+00, -3.9D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.909389 9 C s 14 2.812940 1 C s
39 -2.732957 2 C s 213 -2.574592 8 C s
126 2.413205 5 C s 10 2.037958 1 C s
97 -1.936314 4 C s 274 1.678006 10 C pz
72 -1.580584 3 C s 416 -1.399541 15 C s
Vector 700 Occ=0.000000D+00 E= 4.235646D+00
MO Center= -2.6D-01, -3.0D-01, -5.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 5.188707 14 C s 271 3.286303 10 C s
184 2.791264 7 C s 445 -2.775343 16 O s
416 -2.494101 15 C s 300 -2.237676 11 C s
792 2.131365 42 H s 383 -2.111266 14 C s
406 -2.060023 14 C dzz 377 1.858653 13 C dzz
Vector 701 Occ=0.000000D+00 E= 4.245521D+00
MO Center= 1.5D-01, 2.3D-01, -2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 -9.126246 15 C s 271 8.958832 10 C s
300 -8.735237 11 C s 329 7.124619 12 C s
387 7.042363 14 C s 358 -5.405787 13 C s
383 -4.118867 14 C s 296 3.945200 11 C s
325 -3.786123 12 C s 412 3.594316 15 C s
Vector 702 Occ=0.000000D+00 E= 4.253794D+00
MO Center= -2.0D+00, -3.6D+00, -3.9D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.116744 2 C s 101 -2.864678 4 C s
416 2.872761 15 C s 213 2.706803 8 C s
242 -2.428852 9 C s 126 -2.184871 5 C s
188 2.019258 7 C s 10 1.988911 1 C s
39 1.961782 2 C s 217 1.553140 8 C s
Vector 703 Occ=0.000000D+00 E= 4.265787D+00
MO Center= 9.3D-01, 5.2D-01, 1.7D+00, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
474 6.336938 17 C s 416 3.738137 15 C s
184 -3.424323 7 C s 478 3.370905 17 C s
155 3.189311 6 C s 475 -2.374034 17 C px
503 -2.283911 18 C s 506 2.077473 18 C pz
390 1.740384 14 C pz 242 1.603302 9 C s
Vector 704 Occ=0.000000D+00 E= 4.271113D+00
MO Center= -1.2D+00, -2.1D+00, -3.5D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.470941 4 C s 155 -4.147316 6 C s
416 -3.753740 15 C s 68 -3.635964 3 C s
184 3.421122 7 C s 387 3.005577 14 C s
329 2.509781 12 C s 358 -2.224959 13 C s
128 2.011178 5 C py 14 -1.914401 1 C s
Vector 705 Occ=0.000000D+00 E= 4.283596D+00
MO Center= 7.4D-02, -1.8D-01, -1.6D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
474 -5.720397 17 C s 155 5.349508 6 C s
184 -4.736269 7 C s 300 4.180814 11 C s
126 -3.286071 5 C s 68 3.038074 3 C s
101 2.755858 4 C s 503 2.733412 18 C s
43 -2.674826 2 C s 213 2.529947 8 C s
Vector 706 Occ=0.000000D+00 E= 4.301783D+00
MO Center= 4.8D-01, 1.0D+00, 6.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.854882 13 C s 329 -3.112410 12 C s
300 -2.525058 11 C s 155 -2.341631 6 C s
184 2.192260 7 C s 278 -2.043515 10 C pz
325 1.984750 12 C s 274 -1.810378 10 C pz
419 -1.670172 15 C pz 246 1.556673 9 C s
Vector 707 Occ=0.000000D+00 E= 4.309933D+00
MO Center= -1.5D-01, -3.3D-01, -7.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 4.451626 15 C s 126 -4.002604 5 C s
213 3.837684 8 C s 474 3.684135 17 C s
358 -2.650994 13 C s 68 2.459455 3 C s
388 2.282299 14 C px 419 1.737642 15 C pz
188 1.624319 7 C s 249 1.626761 9 C pz
Vector 708 Occ=0.000000D+00 E= 4.315401D+00
MO Center= 5.2D-01, 6.1D-02, 6.5D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 3.209246 14 C s 155 2.303941 6 C s
445 -2.195192 16 O s 300 -2.179136 11 C s
474 2.172522 17 C s 272 1.992873 10 C px
242 1.865636 9 C s 184 -1.737714 7 C s
359 1.715437 13 C px 416 1.506952 15 C s
Vector 709 Occ=0.000000D+00 E= 4.324549D+00
MO Center= -6.0D-01, -1.1D+00, -2.1D+00, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.052691 5 C s 213 -2.926634 8 C s
329 -2.345511 12 C s 129 2.058241 5 C pz
301 1.774825 11 C px 155 -1.654510 6 C s
128 -1.619622 5 C py 242 1.576522 9 C s
416 1.440321 15 C s 271 1.381999 10 C s
Vector 710 Occ=0.000000D+00 E= 4.338313D+00
MO Center= -1.3D+00, -9.3D-01, -3.0D+00, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.524324 7 C s 155 -4.970044 6 C s
242 3.888960 9 C s 213 -2.554157 8 C s
271 -2.493584 10 C s 43 2.478323 2 C s
245 1.886469 9 C pz 101 -1.801753 4 C s
238 -1.566681 9 C s 243 1.521018 9 C px
Vector 711 Occ=0.000000D+00 E= 4.344726D+00
MO Center= -3.8D-01, -4.7D-01, -1.6D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.856532 10 C s 300 -4.477147 11 C s
416 -4.255433 15 C s 387 3.920973 14 C s
184 -3.329776 7 C s 213 2.981708 8 C s
329 2.837746 12 C s 216 -2.211721 8 C pz
383 -1.963904 14 C s 390 -1.858016 14 C pz
Vector 712 Occ=0.000000D+00 E= 4.365179D+00
MO Center= -3.5D-01, -5.9D-01, -1.1D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 7.422711 14 C s 416 -7.173751 15 C s
213 4.316950 8 C s 329 4.041204 12 C s
445 -3.106232 16 O s 390 -2.998012 14 C pz
383 -2.879143 14 C s 412 2.892771 15 C s
242 -2.815990 9 C s 325 -2.808261 12 C s
Vector 713 Occ=0.000000D+00 E= 4.380341D+00
MO Center= -7.5D-01, -1.7D+00, -2.7D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.530258 5 C s 416 -4.359164 15 C s
213 4.272349 8 C s 155 -4.204824 6 C s
242 -3.907917 9 C s 387 3.822381 14 C s
99 -2.362924 4 C py 43 -2.155008 2 C s
41 -1.738786 2 C py 445 -1.728767 16 O s
Vector 714 Occ=0.000000D+00 E= 4.387841D+00
MO Center= -1.5D+00, -1.9D+00, -3.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.070579 5 C s 416 4.043867 15 C s
387 -3.506516 14 C s 300 3.442890 11 C s
242 -2.628560 9 C s 329 -2.194681 12 C s
274 -2.058614 10 C pz 97 -2.037962 4 C s
245 -1.939669 9 C pz 272 -1.905798 10 C px
Vector 715 Occ=0.000000D+00 E= 4.410579D+00
MO Center= -1.2D+00, -1.9D+00, -2.6D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.059212 5 C s 213 -4.844392 8 C s
122 -2.414631 5 C s 129 2.410455 5 C pz
216 2.177933 8 C pz 242 2.087306 9 C s
300 2.048866 11 C s 184 1.830229 7 C s
358 1.679565 13 C s 155 -1.646719 6 C s
Vector 716 Occ=0.000000D+00 E= 4.420357D+00
MO Center= -4.0D-01, -5.4D-01, -1.4D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.002500 5 C s 184 -2.992581 7 C s
43 -2.519188 2 C s 274 -2.450168 10 C pz
215 -2.327250 8 C py 358 -2.282992 13 C s
287 -2.251029 10 C dxz 242 -2.138444 9 C s
187 -2.060491 7 C pz 387 -2.053326 14 C s
Vector 717 Occ=0.000000D+00 E= 4.439658D+00
MO Center= -1.3D+00, -2.9D+00, -4.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -2.543925 5 C s 99 2.495256 4 C py
39 1.581130 2 C s 184 -1.219981 7 C s
772 -1.173218 40 H s 14 1.162461 1 C s
155 1.167586 6 C s 64 1.119140 3 C s
319 1.037343 11 C dzz 127 -0.997533 5 C px
Vector 718 Occ=0.000000D+00 E= 4.455782D+00
MO Center= -1.3D+00, -2.5D+00, -3.8D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.003640 4 C s 213 4.927176 8 C s
126 -4.797478 5 C s 242 -4.108968 9 C s
184 -3.421783 7 C s 271 2.777160 10 C s
100 2.451814 4 C pz 187 -2.012312 7 C pz
186 -1.851403 7 C py 101 1.746565 4 C s
Vector 719 Occ=0.000000D+00 E= 4.474066D+00
MO Center= 3.3D-01, 6.7D-01, 5.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 5.854406 15 C pz 332 -5.125021 12 C pz
213 4.259476 8 C s 388 4.219375 14 C px
271 4.067836 10 C s 361 -4.077154 13 C pz
301 -4.041423 11 C px 272 -4.012485 10 C px
242 -3.971323 9 C s 274 3.672176 10 C pz
Vector 720 Occ=0.000000D+00 E= 4.480314D+00
MO Center= 1.7D-01, 1.2D-01, -4.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 5.555529 15 C pz 332 -5.037978 12 C pz
272 -4.831883 10 C px 359 4.844071 13 C px
301 -4.656412 11 C px 388 4.453502 14 C px
274 4.350470 10 C pz 474 3.400233 17 C s
97 3.322101 4 C s 361 -3.096548 13 C pz
Vector 721 Occ=0.000000D+00 E= 4.488214D+00
MO Center= -6.0D-01, -6.5D-01, -2.2D+00, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.635553 4 C s 213 -2.617753 8 C s
772 -2.591833 40 H s 792 -2.307568 42 H s
316 -2.185987 11 C dxz 186 2.116256 7 C py
319 1.990183 11 C dzz 782 1.944382 41 H s
287 -1.885073 10 C dxz 68 -1.799691 3 C s
Vector 722 Occ=0.000000D+00 E= 4.500692D+00
MO Center= 2.2D-01, 3.8D-01, -5.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.287578 5 C s 155 -5.024320 6 C s
802 -4.896533 43 H s 213 -4.644344 8 C s
431 4.097978 15 C dxy 419 3.657235 15 C pz
792 3.647450 42 H s 271 -3.616000 10 C s
184 3.389867 7 C s 332 -3.387651 12 C pz
Vector 723 Occ=0.000000D+00 E= 4.511648D+00
MO Center= -7.0D-01, -1.0D+00, -1.9D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.933933 10 C s 97 -4.979330 4 C s
242 -4.929095 9 C s 213 4.255537 8 C s
184 -3.069266 7 C s 216 -2.628059 8 C pz
287 2.622875 10 C dxz 416 -2.462203 15 C s
300 -2.437963 11 C s 243 -2.372258 9 C px
Vector 724 Occ=0.000000D+00 E= 4.519819D+00
MO Center= 3.1D-01, 3.0D-01, -3.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.083435 5 C s 213 -5.707637 8 C s
155 -4.816054 6 C s 387 4.839675 14 C s
184 4.788781 7 C s 97 -4.535705 4 C s
242 4.429991 9 C s 271 -4.276382 10 C s
772 -4.290635 40 H s 782 3.692301 41 H s
Vector 725 Occ=0.000000D+00 E= 4.535049D+00
MO Center= -8.5D-01, -5.5D-01, -2.4D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.550959 5 C s 184 4.700712 7 C s
155 -4.364336 6 C s 97 -3.178196 4 C s
213 -2.917500 8 C s 287 2.698990 10 C dxz
274 2.304942 10 C pz 242 2.008570 9 C s
289 1.689122 10 C dyz 157 1.653709 6 C py
Vector 726 Occ=0.000000D+00 E= 4.571685D+00
MO Center= 5.9D-01, 9.4D-01, 6.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.939864 10 C s 287 6.812223 10 C dxz
435 5.821300 15 C dzz 358 -5.734157 13 C s
374 -5.126350 13 C dxz 348 -5.017476 12 C dzz
296 4.866005 11 C s 242 -4.643601 9 C s
325 -4.642760 12 C s 383 -4.410132 14 C s
Vector 727 Occ=0.000000D+00 E= 4.594390D+00
MO Center= -1.8D+00, -2.4D+00, -3.2D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.203506 8 C s 126 -4.644981 5 C s
271 4.355893 10 C s 184 -4.310108 7 C s
187 -3.664637 7 C pz 70 3.359020 3 C py
155 3.038234 6 C s 416 -2.958230 15 C s
242 -2.662669 9 C s 300 -2.617227 11 C s
Vector 728 Occ=0.000000D+00 E= 4.667302D+00
MO Center= -8.9D-01, -1.2D+00, -2.4D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.044257 9 C s 416 -2.437548 15 C s
274 2.092258 10 C pz 802 2.047135 43 H s
290 1.982001 10 C dzz 772 1.931870 40 H s
267 1.851020 10 C s 271 -1.856442 10 C s
97 1.822595 4 C s 319 -1.723222 11 C dzz
Vector 729 Occ=0.000000D+00 E= 4.703754D+00
MO Center= 9.2D-01, 1.4D+00, 1.0D+00, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
772 -2.669117 40 H s 300 2.509328 11 C s
329 2.187032 12 C s 416 -2.147913 15 C s
387 -2.130723 14 C s 802 1.637545 43 H s
319 1.602470 11 C dzz 792 1.609028 42 H s
307 -1.544176 11 C pz 358 -1.521719 13 C s
Vector 730 Occ=0.000000D+00 E= 4.713661D+00
MO Center= -6.7D-01, -1.3D+00, -1.8D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 2.455433 15 C s 188 2.395801 7 C s
329 -2.287992 12 C s 478 -2.142122 17 C s
802 -2.054385 43 H s 300 1.963178 11 C s
287 -1.903458 10 C dxz 431 1.822353 15 C dxy
217 1.812398 8 C s 242 -1.782670 9 C s
Vector 731 Occ=0.000000D+00 E= 4.732245D+00
MO Center= 2.1D+00, 1.7D+00, 4.0D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
478 4.596394 17 C s 474 -3.773258 17 C s
332 2.429572 12 C pz 503 2.196953 18 C s
358 -2.182359 13 C s 507 -2.140498 18 C s
470 2.088613 17 C s 188 1.778261 7 C s
325 -1.766690 12 C s 301 1.716734 11 C px
Vector 732 Occ=0.000000D+00 E= 4.808832D+00
MO Center= -8.0D-01, -1.0D+00, -2.5D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.146862 2 C s 101 -3.097496 4 C s
188 2.466848 7 C s 217 2.161631 8 C s
242 -1.850100 9 C s 287 -1.742515 10 C dxz
802 -1.744335 43 H s 431 1.651010 15 C dxy
72 -1.595348 3 C s 772 -1.500214 40 H s
Vector 733 Occ=0.000000D+00 E= 4.873491D+00
MO Center= 5.3D-01, 8.5D-01, 5.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
403 2.824772 14 C dxz 358 -2.619397 13 C s
792 2.532066 42 H s 213 -2.459427 8 C s
802 -2.332280 43 H s 374 2.209163 13 C dxz
782 2.168786 41 H s 316 -2.123690 11 C dxz
344 -2.092159 12 C dxy 772 -2.084307 40 H s
Vector 734 Occ=0.000000D+00 E= 4.896304D+00
MO Center= -1.1D+00, -1.9D+00, -2.5D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.811802 3 C s 14 -2.316578 1 C s
101 1.648029 4 C s 287 -1.515376 10 C dxz
68 -1.451237 3 C s 242 -1.239085 9 C s
97 1.218026 4 C s 289 -1.086030 10 C dyz
358 1.066104 13 C s 416 1.029471 15 C s
Vector 735 Occ=0.000000D+00 E= 4.909335D+00
MO Center= -5.0D-01, -9.3D-01, -1.4D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.152937 9 C s 43 3.015023 2 C s
213 -2.512109 8 C s 271 -2.445855 10 C s
287 2.155850 10 C dxz 14 -2.145031 1 C s
238 -1.961534 9 C s 316 1.508194 11 C dxz
289 1.464608 10 C dyz 72 1.420694 3 C s
Vector 736 Occ=0.000000D+00 E= 4.914529D+00
MO Center= -1.5D+00, -2.8D+00, -4.7D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.241361 2 C s 101 -3.669455 4 C s
97 2.914934 4 C s 93 -1.586430 4 C s
126 -1.385570 5 C s 103 1.366828 4 C py
72 -1.304954 3 C s 116 -1.286321 4 C dzz
162 -1.280391 6 C pz 68 -1.220672 3 C s
Vector 737 Occ=0.000000D+00 E= 4.943958D+00
MO Center= -2.1D+00, -3.7D+00, -4.6D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.884797 3 C s 43 2.416887 2 C s
101 -2.172410 4 C s 39 -2.030149 2 C s
97 -1.970522 4 C s 72 -1.805825 3 C s
184 -1.612471 7 C s 155 1.587208 6 C s
213 1.431221 8 C s 64 -1.242148 3 C s
Vector 738 Occ=0.000000D+00 E= 4.958796D+00
MO Center= -1.0D+00, -1.3D+00, -3.1D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.418381 5 C s 155 -2.759421 6 C s
213 1.736538 8 C s 122 -1.654747 5 C s
97 -1.512328 4 C s 145 -1.433818 5 C dzz
191 -1.245901 7 C pz 151 1.224589 6 C s
242 -1.184061 9 C s 219 -1.113859 8 C py
Vector 739 Occ=0.000000D+00 E= 4.987117D+00
MO Center= -9.5D-01, -1.3D+00, -2.9D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.122338 6 C s 126 -4.948715 5 C s
184 -4.930052 7 C s 213 4.455842 8 C s
242 -2.488946 9 C s 122 2.062137 5 C s
151 -1.851825 6 C s 209 -1.848319 8 C s
180 1.604316 7 C s 129 -1.551954 5 C pz
Vector 740 Occ=0.000000D+00 E= 5.033932D+00
MO Center= -6.1D-02, 9.4D-01, 5.7D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 2.204264 9 C s 278 -2.181763 10 C pz
792 -2.025473 42 H s 271 -1.949958 10 C s
449 -1.835398 16 O s 403 -1.817235 14 C dxz
270 1.793556 10 C pz 387 1.792207 14 C s
782 -1.658702 41 H s 238 1.617036 9 C s
Vector 741 Occ=0.000000D+00 E= 5.059163D+00
MO Center= -2.2D+00, -4.2D+00, -4.2D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.899308 4 C pz 132 -0.887917 5 C py
162 -0.836290 6 C pz 160 -0.767294 6 C px
9 0.747184 1 C pz 607 0.619750 23 H pz
102 0.609979 4 C px 7 0.604178 1 C px
72 -0.607087 3 C s 592 0.591181 22 H s
Vector 742 Occ=0.000000D+00 E= 5.063657D+00
MO Center= 2.2D+00, 2.5D+00, 4.4D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 1.703734 13 C s 329 -1.392454 12 C s
507 -1.334549 18 C s 445 1.118870 16 O s
443 -1.017636 16 O py 387 -0.968777 14 C s
278 -0.944637 10 C pz 449 -0.858874 16 O s
446 -0.852697 16 O px 300 0.803415 11 C s
Vector 743 Occ=0.000000D+00 E= 5.082832D+00
MO Center= 2.1D+00, 2.5D+00, 4.7D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 1.644206 14 C px 359 1.487852 13 C px
419 1.458861 15 C pz 474 1.424379 17 C s
242 1.191953 9 C s 389 1.160039 14 C py
416 1.137778 15 C s 503 -1.058235 18 C s
332 -0.967086 12 C pz 329 -0.912827 12 C s
Vector 744 Occ=0.000000D+00 E= 5.091980D+00
MO Center= -6.4D-01, -5.8D-01, -1.2D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 1.373372 11 C pz 126 0.956845 5 C s
782 -0.928112 41 H s 247 0.918563 9 C px
160 -0.900596 6 C px 365 0.849201 13 C pz
188 0.828603 7 C s 268 0.801709 10 C px
296 -0.793911 11 C s 101 -0.789400 4 C s
Vector 745 Occ=0.000000D+00 E= 5.095544D+00
MO Center= -2.1D+00, -4.2D+00, -4.7D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.721781 2 C s 74 1.344906 3 C py
714 1.296297 34 H s 126 -1.261934 5 C s
101 -1.129638 4 C s 612 0.992922 24 H s
184 -0.982858 7 C s 155 0.972419 6 C s
213 0.966011 8 C s 38 0.922687 2 C pz
Vector 746 Occ=0.000000D+00 E= 5.107570D+00
MO Center= 8.8D-01, 3.2D+00, 4.8D+00, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 1.500811 15 C s 390 0.978597 14 C pz
530 -0.920035 19 O py 529 -0.906124 19 O px
480 -0.776268 17 C py 534 0.738366 19 O py
526 0.727347 19 O py 794 0.730565 42 H s
388 0.716162 14 C px 525 0.719096 19 O px
Vector 747 Occ=0.000000D+00 E= 5.118498D+00
MO Center= -2.6D+00, -5.7D+00, -4.1D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.340552 2 C s 126 2.407941 5 C s
101 -2.163201 4 C s 74 1.752967 3 C py
155 -1.691634 6 C s 184 1.642961 7 C s
213 -1.275742 8 C s 39 -1.158430 2 C s
8 -1.043515 1 C py 582 -1.037006 21 H s
Vector 748 Occ=0.000000D+00 E= 5.120596D+00
MO Center= -7.2D-01, -1.2D+00, -1.3D+00, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
478 1.576780 17 C s 634 1.226676 26 H s
43 -1.152503 2 C s 249 1.111125 9 C pz
394 -1.004026 14 C pz 365 -0.980416 13 C pz
104 0.927921 4 C pz 155 0.928821 6 C s
307 -0.846256 11 C pz 792 -0.818674 42 H s
Vector 749 Occ=0.000000D+00 E= 5.128557D+00
MO Center= 1.2D+00, 1.7D+00, 4.4D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
478 3.568526 17 C s 394 -2.362193 14 C pz
479 -1.825261 17 C px 481 -1.336415 17 C pz
814 1.202070 44 H s 391 -1.188234 14 C s
423 1.086902 15 C pz 812 -1.091960 44 H s
503 -1.076585 18 C s 823 -1.008836 45 H s
Vector 750 Occ=0.000000D+00 E= 5.146051D+00
MO Center= -5.8D-01, -1.1D+00, -1.8D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.545298 2 C s 101 -1.349573 4 C s
133 -1.344937 5 C pz 188 1.344932 7 C s
249 1.146507 9 C pz 274 1.064685 10 C pz
213 -0.969523 8 C s 416 -0.961482 15 C s
74 0.953385 3 C py 131 0.876757 5 C px
Vector 751 Occ=0.000000D+00 E= 5.156133D+00
MO Center= 9.9D-01, 8.5D-01, 5.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
319 1.880734 11 C dzz 772 -1.601669 40 H s
343 -1.520917 12 C dxx 325 -1.491036 12 C s
344 -1.317128 12 C dxy 126 1.270781 5 C s
220 -1.276552 8 C pz 358 1.241017 13 C s
782 1.242036 41 H s 97 -1.149966 4 C s
Vector 752 Occ=0.000000D+00 E= 5.162797D+00
MO Center= -1.8D-01, -4.7D-01, -1.3D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.735610 5 C s 133 1.602347 5 C pz
387 1.544968 14 C s 416 -1.499158 15 C s
74 -1.292568 3 C py 155 -1.262242 6 C s
319 -1.228526 11 C dzz 772 1.212667 40 H s
101 1.188925 4 C s 43 -1.169255 2 C s
Vector 753 Occ=0.000000D+00 E= 5.200506D+00
MO Center= -1.7D+00, -1.5D+00, -3.9D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.365968 3 C s 714 -1.232814 34 H s
191 -1.225592 7 C pz 97 -1.213935 4 C s
133 -1.209978 5 C pz 190 -1.121097 7 C py
672 -1.124911 30 H s 100 -1.068919 4 C pz
131 1.032961 5 C px 652 -1.033498 28 H s
Vector 754 Occ=0.000000D+00 E= 5.208948D+00
MO Center= -1.1D+00, -1.4D+00, -3.0D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.005609 4 C s 189 -1.997008 7 C px
190 2.003572 7 C py 68 -1.909428 3 C s
160 1.723851 6 C px 161 -1.683561 6 C py
694 1.484219 32 H s 724 -1.243182 35 H s
219 -1.217513 8 C py 132 1.053988 5 C py
Vector 755 Occ=0.000000D+00 E= 5.223974D+00
MO Center= 1.2D+00, 2.3D+00, 4.9D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
532 -1.916827 19 O s 287 1.756518 10 C dxz
329 1.621134 12 C s 319 -1.601195 11 C dzz
561 1.406758 20 O s 361 1.398685 13 C pz
478 1.402616 17 C s 300 -1.342603 11 C s
474 1.334887 17 C s 416 -1.283098 15 C s
Vector 756 Occ=0.000000D+00 E= 5.230185D+00
MO Center= -1.2D+00, -2.0D+00, -3.2D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.030634 4 C pz 73 -1.291858 3 C px
75 -1.242607 3 C pz 654 1.236788 28 H s
102 1.115113 4 C px 191 1.057224 7 C pz
249 0.988529 9 C pz 319 -0.887087 11 C dzz
44 0.876657 2 C px 662 0.859358 29 H s
Vector 757 Occ=0.000000D+00 E= 5.233968D+00
MO Center= -4.7D-01, -9.3D-02, -7.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
406 1.697666 14 C dzz 247 1.539386 9 C px
412 -1.484385 15 C s 430 -1.485955 15 C dxx
431 -1.210413 15 C dxy 764 -1.198735 39 H s
248 1.153367 9 C py 249 -1.144386 9 C pz
383 1.116746 14 C s 802 1.106013 43 H s
Vector 758 Occ=0.000000D+00 E= 5.241369D+00
MO Center= 7.8D-01, 1.6D+00, 2.4D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 2.842955 10 C dxz 474 -2.541068 17 C s
319 -2.258716 11 C dzz 242 2.229160 9 C s
406 2.237017 14 C dzz 431 -1.951544 15 C dxy
430 -1.915150 15 C dxx 374 -1.879364 13 C dxz
289 1.853069 10 C dyz 383 1.721231 14 C s
Vector 759 Occ=0.000000D+00 E= 5.264011D+00
MO Center= 7.7D-01, 3.0D+00, 4.0D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
507 3.314501 18 C s 416 -1.609636 15 C s
565 -1.556086 20 O s 506 1.467808 18 C pz
532 1.454772 19 O s 478 -1.441874 17 C s
329 -1.406431 12 C s 249 1.231577 9 C pz
361 -1.233150 13 C pz 531 1.198033 19 O pz
Vector 760 Occ=0.000000D+00 E= 5.324986D+00
MO Center= 8.8D-01, 1.7D+00, 1.5D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
415 2.528777 15 C pz 432 2.502032 15 C dxz
328 -2.364282 12 C pz 290 2.191338 10 C dzz
297 -2.176527 11 C px 403 -2.060009 14 C dxz
345 1.815338 12 C dxz 270 1.797351 10 C pz
384 1.790760 14 C px 316 -1.777489 11 C dxz
Vector 761 Occ=0.000000D+00 E= 5.586148D+00
MO Center= 2.4D+00, 2.5D+00, 3.8D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 3.629874 12 C s 474 3.079562 17 C s
300 -2.817509 11 C s 361 2.469528 13 C pz
374 -1.888045 13 C dxz 387 1.894477 14 C s
388 -1.826010 14 C px 449 -1.758844 16 O s
419 -1.744796 15 C pz 416 -1.712163 15 C s
Vector 762 Occ=0.000000D+00 E= 5.998021D+00
MO Center= 1.6D+00, 2.8D+00, 4.9D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 2.951097 13 C dxz 329 -2.430235 12 C s
387 -2.321829 14 C s 503 2.311743 18 C s
499 -2.166560 18 C s 376 1.738275 13 C dyz
361 -1.481237 13 C pz 390 1.437592 14 C pz
358 1.397662 13 C s 522 -1.402837 18 C dzz
Vector 763 Occ=0.000000D+00 E= 6.091415D+00
MO Center= 2.0D+00, 2.7D+00, 4.2D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
374 2.949316 13 C dxz 387 -2.946653 14 C s
329 -2.372182 12 C s 376 1.837546 13 C dyz
503 -1.838696 18 C s 499 1.717924 18 C s
390 1.587978 14 C pz 416 1.581655 15 C s
361 -1.572600 13 C pz 444 1.508459 16 O pz
Vector 764 Occ=0.000000D+00 E= 6.257698D+00
MO Center= 1.0D+00, 3.2D+00, 5.8D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
502 2.343094 18 C pz 501 -1.628767 18 C py
474 -1.521696 17 C s 560 1.411833 20 O pz
530 -1.170030 19 O py 518 1.101459 18 C dxy
519 -1.024397 18 C dxz 531 1.021160 19 O pz
580 -1.005750 20 O dzz 503 0.842495 18 C s
Vector 765 Occ=0.000000D+00 E= 6.784179D+00
MO Center= 1.0D+00, 3.0D+00, 6.2D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 0.815169 15 C s 572 -0.752671 20 O dyy
544 0.730828 19 O dyz 569 0.734470 20 O dxx
387 -0.716989 14 C s 365 0.620028 13 C pz
542 0.581248 19 O dxz 475 0.496130 17 C px
812 -0.479808 44 H s 390 0.441757 14 C pz
Vector 766 Occ=0.000000D+00 E= 6.852687D+00
MO Center= 8.9D-01, 3.4D+00, 5.7D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
478 0.972868 17 C s 544 0.833031 19 O dyz
540 -0.711894 19 O dxx 573 0.682284 20 O dyz
503 0.648730 18 C s 569 -0.545830 20 O dxx
361 0.468941 13 C pz 329 0.463958 12 C s
550 -0.455034 19 O dyz 449 -0.436344 16 O s
Vector 767 Occ=0.000000D+00 E= 6.874080D+00
MO Center= 9.4D-01, 3.2D+00, 5.9D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
506 1.446242 18 C pz 532 1.386637 19 O s
570 1.298466 20 O dxy 561 -1.228763 20 O s
505 -0.946341 18 C py 542 -0.884902 19 O dxz
536 0.712087 19 O s 576 -0.710259 20 O dxy
565 -0.678432 20 O s 445 -0.667275 16 O s
Vector 768 Occ=0.000000D+00 E= 6.913773D+00
MO Center= 1.0D+00, 3.2D+00, 5.9D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
474 2.377638 17 C s 570 -1.315259 20 O dxy
542 -0.960427 19 O dxz 470 -0.786154 17 C s
445 -0.781383 16 O s 329 0.746438 12 C s
576 0.747981 20 O dxy 541 -0.719430 19 O dxy
475 -0.710011 17 C px 416 -0.583861 15 C s
Vector 769 Occ=0.000000D+00 E= 6.988920D+00
MO Center= 2.5D+00, 2.7D+00, 3.8D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 1.039640 12 C s 416 -1.009251 15 C s
456 -0.853392 16 O dyy 453 0.844372 16 O dxx
300 -0.800266 11 C s 454 -0.768204 16 O dxy
365 0.743893 13 C pz 507 -0.652154 18 C s
390 -0.633742 14 C pz 462 0.575632 16 O dyy
Vector 770 Occ=0.000000D+00 E= 7.044192D+00
MO Center= 1.1D+00, 3.2D+00, 5.8D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
542 0.831595 19 O dxz 571 -0.797725 20 O dxz
507 -0.715249 18 C s 573 -0.603993 20 O dyz
548 -0.562713 19 O dxz 577 0.538640 20 O dxz
572 0.517711 20 O dyy 544 0.509272 19 O dyz
543 -0.506221 19 O dyy 503 -0.439392 18 C s
Vector 771 Occ=0.000000D+00 E= 7.064928D+00
MO Center= 2.3D+00, 2.7D+00, 4.2D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
457 1.474019 16 O dyz 463 -1.073259 16 O dyz
455 -0.844183 16 O dxz 474 0.831885 17 C s
445 -0.704781 16 O s 478 0.695015 17 C s
416 -0.670389 15 C s 571 0.652638 20 O dxz
461 0.633611 16 O dxz 387 0.628296 14 C s
Vector 772 Occ=0.000000D+00 E= 7.140760D+00
MO Center= 1.1D+00, 3.2D+00, 5.5D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
445 1.523054 16 O s 329 -1.093723 12 C s
573 0.994922 20 O dyz 377 -0.862949 13 C dzz
579 -0.809014 20 O dyz 325 0.789510 12 C s
543 -0.689460 19 O dyy 403 0.675199 14 C dxz
387 -0.670911 14 C s 300 0.656258 11 C s
Vector 773 Occ=0.000000D+00 E= 7.203665D+00
MO Center= 2.4D+00, 2.7D+00, 3.8D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
445 4.711093 16 O s 329 -2.806426 12 C s
377 -2.362693 13 C dzz 325 1.891253 12 C s
354 -1.878388 13 C s 361 -1.782738 13 C pz
446 -1.649733 16 O px 454 -1.594838 16 O dxy
478 -1.406244 17 C s 460 1.331116 16 O dxy
Vector 774 Occ=0.000000D+00 E= 7.213142D+00
MO Center= 1.4D+00, 3.1D+00, 5.4D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
518 1.359116 18 C dxy 445 -1.215209 16 O s
519 -1.204501 18 C dxz 532 1.183019 19 O s
561 -0.987638 20 O s 522 0.948063 18 C dzz
457 -0.897122 16 O dyz 571 0.900875 20 O dxz
550 -0.854929 19 O dyz 544 0.843934 19 O dyz
Vector 775 Occ=0.000000D+00 E= 7.324405D+00
MO Center= 1.0D+00, 3.3D+00, 5.6D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
532 3.725640 19 O s 561 -3.101505 20 O s
506 2.593452 18 C pz 505 -1.699107 18 C py
536 1.391580 19 O s 478 1.353300 17 C s
565 -1.357752 20 O s 541 1.238000 19 O dxy
564 1.195626 20 O pz 534 -1.176342 19 O py
Vector 776 Occ=0.000000D+00 E= 7.336832D+00
MO Center= 1.0D+00, 3.1D+00, 6.1D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
561 3.818470 20 O s 532 3.091103 19 O s
522 -2.610628 18 C dzz 564 -1.951915 20 O pz
520 -1.809989 18 C dyy 521 1.607499 18 C dyz
499 -1.525646 18 C s 517 -1.464871 18 C dxx
503 1.403025 18 C s 534 -1.245501 19 O py
Vector 777 Occ=0.000000D+00 E= 7.376045D+00
MO Center= 9.5D-01, 3.2D+00, 5.9D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
474 2.069384 17 C s 521 1.388643 18 C dyz
470 -1.333958 17 C s 519 -1.232547 18 C dxz
503 -1.167364 18 C s 517 1.161649 18 C dxx
573 -1.043160 20 O dyz 561 -1.021220 20 O s
579 1.020467 20 O dyz 544 -0.977173 19 O dyz
Vector 778 Occ=0.000000D+00 E= 7.511616D+00
MO Center= 2.7D+00, 2.6D+00, 3.6D+00, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
445 4.770635 16 O s 387 -3.011386 14 C s
354 -2.074897 13 C s 372 -1.953503 13 C dxx
383 1.882353 14 C s 373 -1.771667 13 C dxy
406 1.531838 14 C dzz 361 -1.478624 13 C pz
358 1.454837 13 C s 461 1.441723 16 O dxz
Vector 779 Occ=0.000000D+00 E= 7.591161D+00
MO Center= 2.7D+00, 2.6D+00, 3.6D+00, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 2.893790 14 C s 448 2.703065 16 O pz
359 2.579208 13 C px 374 2.560787 13 C dxz
474 -2.177437 17 C s 358 -2.048019 13 C s
461 -1.672840 16 O dxz 376 1.527233 13 C dyz
360 1.518400 13 C py 782 1.501072 41 H s
Vector 780 Occ=0.000000D+00 E= 8.639985D+00
MO Center= 1.2D+00, 1.7D+00, 1.5D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 3.799701 13 C s 325 3.341705 12 C s
383 3.206345 14 C s 271 3.016618 10 C s
296 2.977284 11 C s 300 2.833371 11 C s
416 2.687834 15 C s 220 2.557554 8 C pz
412 2.567705 15 C s 219 2.463344 8 C py
Vector 781 Occ=0.000000D+00 E= 8.727234D+00
MO Center= 1.1D+00, 1.7D+00, 1.6D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 -3.612290 15 C s 325 3.558580 12 C s
383 -3.469011 14 C s 296 3.171053 11 C s
387 -2.880360 14 C s 416 -2.611713 15 C s
300 2.586009 11 C s 329 2.585737 12 C s
424 1.674680 15 C dxx 427 1.679207 15 C dyy
Vector 782 Occ=0.000000D+00 E= 8.750858D+00
MO Center= 1.0D+00, 1.6D+00, 1.5D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 -4.710835 13 C s 271 4.350782 10 C s
267 3.802299 10 C s 354 -3.402280 13 C s
383 -2.390469 14 C s 296 2.145115 11 C s
412 1.948172 15 C s 279 -1.882278 10 C dxx
282 -1.889624 10 C dyy 478 1.891057 17 C s
Vector 783 Occ=0.000000D+00 E= 8.831834D+00
MO Center= -2.9D+00, -5.8D+00, -4.3D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.476244 1 C s 6 5.925832 1 C s
18 -3.004296 1 C dxx 23 -3.012833 1 C dzz
21 -2.993543 1 C dyy 68 -2.780068 3 C s
43 -2.701187 2 C s 27 -2.557015 1 C dyy
24 -2.519746 1 C dxx 29 -2.523985 1 C dzz
Vector 784 Occ=0.000000D+00 E= 8.841487D+00
MO Center= 1.9D+00, 2.6D+00, 5.2D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
474 8.399802 17 C s 503 -7.281297 18 C s
499 -3.771297 18 C s 470 3.564589 17 C s
491 -2.431885 17 C dyy 493 -2.431477 17 C dzz
488 -2.417705 17 C dxx 485 -2.274523 17 C dyy
487 -2.274363 17 C dzz 482 -2.241482 17 C dxx
Vector 785 Occ=0.000000D+00 E= 8.851336D+00
MO Center= -1.8D+00, -3.9D+00, -4.6D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.988355 2 C s 35 4.806595 2 C s
97 -3.983783 4 C s 126 3.767064 5 C s
184 -3.163873 7 C s 47 -2.569213 2 C dxx
52 -2.570395 2 C dzz 50 -2.541863 2 C dyy
14 2.382435 1 C s 58 -2.336800 2 C dzz
Vector 786 Occ=0.000000D+00 E= 8.859015D+00
MO Center= -1.3D+00, -2.0D+00, -3.6D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.382769 5 C s 39 -3.969505 2 C s
213 3.777654 8 C s 184 -3.738460 7 C s
155 -3.139850 6 C s 122 3.025871 5 C s
35 -2.962508 2 C s 209 2.347204 8 C s
180 -2.219629 7 C s 151 -1.957611 6 C s
Vector 787 Occ=0.000000D+00 E= 8.873490D+00
MO Center= -8.9D-01, -1.1D+00, -2.7D+00, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.165212 6 C s 213 -6.146052 8 C s
242 5.408653 9 C s 126 2.893214 5 C s
151 2.809953 6 C s 209 -2.756201 8 C s
97 -2.568746 4 C s 184 -2.458337 7 C s
68 -2.305390 3 C s 64 -2.082055 3 C s
Vector 788 Occ=0.000000D+00 E= 8.884159D+00
MO Center= -1.4D+00, -1.6D+00, -2.6D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.836299 3 C s 242 5.516540 9 C s
184 -4.693784 7 C s 126 -3.274749 5 C s
64 3.238516 3 C s 238 2.914870 9 C s
155 2.618438 6 C s 10 2.283966 1 C s
180 -2.229217 7 C s 39 -1.855354 2 C s
Vector 789 Occ=0.000000D+00 E= 8.893103D+00
MO Center= -4.2D-01, -8.8D-01, -1.2D+00, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.402861 4 C s 68 -5.039571 3 C s
474 4.342515 17 C s 242 3.497076 9 C s
93 3.227429 4 C s 503 2.987140 18 C s
39 2.917281 2 C s 499 2.518936 18 C s
155 -2.289290 6 C s 116 -2.174358 4 C dzz
Vector 790 Occ=0.000000D+00 E= 8.895695D+00
MO Center= 6.7D-01, 9.2D-01, 1.8D+00, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
474 6.039036 17 C s 97 -5.425077 4 C s
503 4.406910 18 C s 499 3.560184 18 C s
242 -3.041191 9 C s 470 2.865603 17 C s
68 2.425462 3 C s 93 -2.374756 4 C s
126 2.077063 5 C s 488 -1.872344 17 C dxx
Vector 791 Occ=0.000000D+00 E= 8.903219D+00
MO Center= -9.0D-01, -1.3D+00, -2.8D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.981004 8 C s 155 5.703393 6 C s
126 -4.906052 5 C s 68 -3.464844 3 C s
209 3.445983 8 C s 101 2.989213 4 C s
43 -2.920474 2 C s 64 -2.436046 3 C s
151 2.383254 6 C s 227 -2.080910 8 C dxx
Vector 792 Occ=0.000000D+00 E= 8.921570D+00
MO Center= -9.6D-01, -9.8D-01, -2.8D+00, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.860480 7 C s 242 5.626195 9 C s
155 -5.185451 6 C s 97 -3.930797 4 C s
238 2.803471 9 C s 93 -2.715749 4 C s
151 -2.533585 6 C s 180 2.154559 7 C s
188 -2.131387 7 C s 43 -1.923430 2 C s
Vector 793 Occ=0.000000D+00 E= 8.934976D+00
MO Center= -6.3D-02, 1.4D-01, -6.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 -5.287385 13 C s 184 4.959571 7 C s
271 -3.398569 10 C s 126 3.334538 5 C s
242 3.241374 9 C s 387 2.738029 14 C s
68 2.593634 3 C s 180 2.566374 7 C s
354 -2.250280 13 C s 329 2.125859 12 C s
Vector 794 Occ=0.000000D+00 E= 8.937820D+00
MO Center= -2.8D-02, 7.6D-02, -8.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.744351 13 C s 271 3.414549 10 C s
184 3.149842 7 C s 126 2.644638 5 C s
68 2.585831 3 C s 387 -2.497738 14 C s
180 2.357159 7 C s 267 2.364536 10 C s
354 2.267444 13 C s 213 2.242486 8 C s
Vector 795 Occ=0.000000D+00 E= 8.980990D+00
MO Center= 1.1D+00, 1.7D+00, 1.5D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 5.669426 12 C s 416 5.300894 15 C s
300 -5.048390 11 C s 387 -4.370008 14 C s
325 2.788200 12 C s 412 2.744463 15 C s
296 -2.538605 11 C s 383 -2.242732 14 C s
343 -2.071754 12 C dxx 430 -1.951878 15 C dxx
Vector 796 Occ=0.000000D+00 E= 9.085919D+00
MO Center= 9.3D-01, 1.6D+00, 1.3D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.178190 10 C s 300 -7.789786 11 C s
416 -7.630019 15 C s 329 7.014476 12 C s
387 6.873758 14 C s 358 -6.577776 13 C s
267 2.310138 10 C s 296 -2.186075 11 C s
412 -2.158827 15 C s 383 1.894620 14 C s
Vector 797 Occ=0.000000D+00 E= 1.775302D+01
MO Center= 9.5D-01, 3.2D+00, 6.0D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
557 5.567792 20 O s 528 5.338977 19 O s
507 5.173068 18 C s 561 4.586981 20 O s
532 4.163775 19 O s 478 -2.625456 17 C s
569 -2.391984 20 O dxx 572 -2.390982 20 O dyy
574 -2.388350 20 O dzz 540 -2.287558 19 O dxx
Vector 798 Occ=0.000000D+00 E= 1.785729D+01
MO Center= 1.0D+00, 3.2D+00, 5.8D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
532 5.392718 19 O s 561 -5.332886 20 O s
528 5.214037 19 O s 557 -5.116319 20 O s
540 -2.306629 19 O dxx 543 -2.310430 19 O dyy
545 -2.301252 19 O dzz 574 2.279015 20 O dzz
569 2.264465 20 O dxx 572 2.263137 20 O dyy
Vector 799 Occ=0.000000D+00 E= 1.796905D+01
MO Center= 2.6D+00, 2.7D+00, 3.6D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
445 8.218149 16 O s 441 7.118423 16 O s
387 -3.396250 14 C s 453 -3.252558 16 O dxx
456 -3.246995 16 O dyy 458 -3.216154 16 O dzz
464 -3.037024 16 O dzz 462 -2.921631 16 O dyy
459 -2.903985 16 O dxx 358 2.234103 13 C s
Vector 800 Occ=0.000000D+00 E= 3.499135D+01
MO Center= -1.7D+00, -3.5D+00, -3.5D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.305623 1 C s 39 4.324685 2 C s
6 3.647827 1 C s 97 3.472071 4 C s
35 2.760861 2 C s 2 -2.609507 1 C s
126 2.587394 5 C s 31 -2.083476 2 C s
93 1.839762 4 C s 14 1.788121 1 C s
Vector 801 Occ=0.000000D+00 E= 3.503923D+01
MO Center= 2.6D-01, 2.3D-02, 6.5D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.047925 8 C s 300 -3.363252 11 C s
416 -2.959093 15 C s 474 -2.952429 17 C s
220 -2.933284 8 C pz 219 -2.632115 8 C py
325 -2.582589 12 C s 10 -2.564334 1 C s
383 -2.551166 14 C s 387 -2.531496 14 C s
Vector 802 Occ=0.000000D+00 E= 3.531796D+01
MO Center= -1.0D+00, -1.1D+00, -3.1D+00, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.222988 5 C s 155 4.151268 6 C s
184 3.798285 7 C s 151 2.991667 6 C s
122 2.942184 5 C s 213 2.850184 8 C s
118 -2.577435 5 C s 68 -2.394875 3 C s
74 2.252804 3 C py 43 2.222600 2 C s
Vector 803 Occ=0.000000D+00 E= 3.535420D+01
MO Center= -2.3D+00, -4.4D+00, -4.2D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.324422 1 C s 43 -4.250668 2 C s
101 3.840446 4 C s 6 3.579031 1 C s
39 -3.538937 2 C s 188 -3.412872 7 C s
68 -3.186484 3 C s 2 -3.138187 1 C s
126 -3.146486 5 C s 184 3.044190 7 C s
Vector 804 Occ=0.000000D+00 E= 3.545758D+01
MO Center= 1.7D+00, 2.6D+00, 5.0D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
474 8.087059 17 C s 503 7.319648 18 C s
499 4.176632 18 C s 495 -3.352211 18 C s
470 3.075149 17 C s 466 -2.867181 17 C s
478 2.447417 17 C s 517 -2.342325 18 C dxx
520 -2.270863 18 C dyy 488 -2.256950 17 C dxx
Vector 805 Occ=0.000000D+00 E= 3.552695D+01
MO Center= -5.5D-01, -8.8D-01, -1.9D+00, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.056187 8 C s 155 -4.554432 6 C s
242 3.776534 9 C s 209 3.731049 8 C s
97 -3.177010 4 C s 205 -2.953222 8 C s
39 2.517117 2 C s 238 2.244525 9 C s
503 -2.127140 18 C s 230 -1.985245 8 C dyy
Vector 806 Occ=0.000000D+00 E= 3.556521D+01
MO Center= -1.7D+00, -3.5D+00, -4.3D+00, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.771018 2 C s 97 -4.397075 4 C s
35 3.726136 2 C s 31 -3.273581 2 C s
155 2.832447 6 C s 126 -2.594966 5 C s
184 2.513469 7 C s 10 -2.499587 1 C s
56 -2.318095 2 C dyy 53 -2.304203 2 C dxx
Vector 807 Occ=0.000000D+00 E= 3.579028D+01
MO Center= 5.3D-01, 6.4D-01, 1.4D+00, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
474 7.360796 17 C s 503 -6.071396 18 C s
97 4.648307 4 C s 68 -4.407007 3 C s
126 -3.768416 5 C s 466 -2.645283 17 C s
470 2.550861 17 C s 184 -2.532821 7 C s
493 -2.149274 17 C dzz 495 2.148916 18 C s
Vector 808 Occ=0.000000D+00 E= 3.581502D+01
MO Center= -3.6D-01, -6.8D-01, -1.1D+00, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.427981 3 C s 97 -6.336974 4 C s
474 5.691217 17 C s 503 -4.305331 18 C s
126 4.083937 5 C s 242 -2.811928 9 C s
43 2.708235 2 C s 184 2.583020 7 C s
60 -2.149611 3 C s 89 2.090983 4 C s
Vector 809 Occ=0.000000D+00 E= 3.583719D+01
MO Center= -1.5D+00, -2.0D+00, -3.8D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.979340 7 C s 126 -6.038639 5 C s
97 5.644742 4 C s 68 4.681756 3 C s
64 2.772277 3 C s 180 2.543924 7 C s
122 -2.466119 5 C s 176 -2.433748 7 C s
118 2.242985 5 C s 60 -2.215706 3 C s
Vector 810 Occ=0.000000D+00 E= 3.587280D+01
MO Center= 1.1D+00, 1.6D+00, 1.7D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 5.638169 14 C s 329 -4.218552 12 C s
325 -3.688869 12 C s 383 3.629487 14 C s
358 -3.532726 13 C s 379 -2.960051 14 C s
321 2.718838 12 C s 406 -2.646484 14 C dzz
242 2.198373 9 C s 271 -2.012749 10 C s
Vector 811 Occ=0.000000D+00 E= 3.597192D+01
MO Center= -2.2D-01, -3.7D-03, -1.4D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.738207 6 C s 271 -4.995925 10 C s
242 4.438171 9 C s 358 -4.323204 13 C s
68 3.881429 3 C s 300 3.409196 11 C s
97 -3.187009 4 C s 184 -2.780864 7 C s
474 -2.583271 17 C s 147 -2.377462 6 C s
Vector 812 Occ=0.000000D+00 E= 3.598352D+01
MO Center= -1.8D-01, -9.0D-03, -1.0D+00, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -6.794332 7 C s 155 6.291018 6 C s
358 3.278151 13 C s 300 -3.061571 11 C s
416 2.916656 15 C s 213 2.800776 8 C s
271 2.472167 10 C s 412 2.396439 15 C s
176 2.288336 7 C s 180 -2.146955 7 C s
Vector 813 Occ=0.000000D+00 E= 3.601221D+01
MO Center= 8.2D-01, 1.4D+00, 1.0D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 5.874233 15 C s 329 5.403732 12 C s
300 -4.760842 11 C s 242 3.614141 9 C s
271 -3.429245 10 C s 358 -3.340797 13 C s
387 -2.714514 14 C s 296 -2.428664 11 C s
408 -2.432842 15 C s 412 2.345906 15 C s
Vector 814 Occ=0.000000D+00 E= 3.631748D+01
MO Center= 6.5D-01, 1.3D+00, 1.0D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.226262 9 C s 271 4.866354 10 C s
267 4.147043 10 C s 213 -3.738674 8 C s
358 -3.101405 13 C s 263 -2.871147 10 C s
383 -2.725929 14 C s 238 2.457139 9 C s
354 -2.364550 13 C s 325 -2.148852 12 C s
Vector 815 Occ=0.000000D+00 E= 3.638264D+01
MO Center= 7.0D-01, 1.3D+00, 8.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 7.181100 13 C s 242 6.603917 9 C s
213 -4.636141 8 C s 354 3.587270 13 C s
238 3.277976 9 C s 350 -3.013290 13 C s
234 -2.751560 9 C s 329 -2.624737 12 C s
188 -2.305134 7 C s 377 -2.306814 13 C dzz
Vector 816 Occ=0.000000D+00 E= 3.670360D+01
MO Center= 9.4D-01, 1.5D+00, 1.4D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 5.513467 11 C s 416 5.307556 15 C s
271 -4.677487 10 C s 329 -4.256739 12 C s
387 -3.782006 14 C s 358 3.698369 13 C s
412 3.251029 15 C s 296 3.225839 11 C s
383 -3.059200 14 C s 267 -2.823857 10 C s
Vector 817 Occ=0.000000D+00 E= 6.718777D+01
MO Center= 9.7D-01, 3.2D+00, 6.0D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
507 5.715554 18 C s 561 4.705771 20 O s
532 3.915560 19 O s 557 3.934802 20 O s
528 3.544779 19 O s 553 -3.222937 20 O s
478 -2.918956 17 C s 524 -2.884364 19 O s
565 -2.330229 20 O s 536 -2.281852 19 O s
Vector 818 Occ=0.000000D+00 E= 6.741711D+01
MO Center= 9.5D-01, 3.3D+00, 5.8D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
532 5.741766 19 O s 561 -5.338366 20 O s
528 3.717354 19 O s 557 -3.398612 20 O s
524 -3.178778 19 O s 553 2.917336 20 O s
523 1.980734 19 O s 546 -1.904990 19 O dxx
551 -1.909983 19 O dzz 549 -1.883273 19 O dyy
Vector 819 Occ=0.000000D+00 E= 6.862853D+01
MO Center= 2.7D+00, 2.6D+00, 3.6D+00, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
445 8.734476 16 O s 441 5.020609 16 O s
437 -4.394490 16 O s 387 -4.070106 14 C s
464 -2.971181 16 O dzz 459 -2.810436 16 O dxx
462 -2.818913 16 O dyy 436 2.699467 16 O s
507 -2.637132 18 C s 358 2.594321 13 C s
center of mass
--------------
x = 0.13490392 y = 0.25708063 z = 0.35013028
moments of inertia (a.u.)
------------------
22903.348226948576 -4176.418781396431 -5432.386450840668
-4176.418781396431 18008.490048062060 -9389.000674306313
-5432.386450840668 -9389.000674306313 10661.118808003861
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -76.000000 -76.000000 151.000000
1 1 0 0 -1.724174 -0.862087 -0.862087 0.000000
1 0 1 0 -6.605339 -3.302670 -3.302670 0.000000
1 0 0 1 -10.895294 -5.447647 -5.447647 -0.000000
2 2 0 0 -97.211949 -868.158740 -868.158740 1639.105531
2 1 1 0 -8.648612 -1171.508360 -1171.508360 2334.368108
2 1 0 1 -16.353076 -1509.044898 -1509.044898 3001.736720
2 0 2 0 -140.176979 -2249.260435 -2249.260435 4358.343891
2 0 1 1 -68.340591 -2602.501863 -2602.501863 5136.663135
2 0 0 2 -215.855567 -4234.706798 -4234.706798 8253.558029
Task times cpu: 613.6s wall: 613.6s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-b3lyp-189393.movecs
Output is written to : homo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 76 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345897 28.345897 28.345897
max element 0.29319156191431456
Task times cpu: 1.1s wall: 1.1s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-b3lyp-189393.movecs
Output is written to : lumo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 77 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345897 28.345897 28.345897
max element 0.20490754800437472
Task times cpu: 1.0s wall: 1.0s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 24 58
current total bytes 0 0
maximum total bytes 1643816 113407304
maximum total K-bytes 1644 113408
maximum total M-bytes 2 114
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
and R. J. Harrison
"NWChem: Past, present, and future
J. Chem. Phys. 152, 184102 (2020)
doi:10.1063/5.0004997
AUTHORS
-------
E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez,
A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma,
H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods,
K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy,
M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino,
S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca,
V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza,
J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan,
A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis,
D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan,
B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis,
A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann,
H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman,
K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc,
H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski,
A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
A. T. Wong, Z. Zhang.
Total times cpu: 616.1s wall: 616.1s
SLURM_JOB_ID: 251872
ID User Partition # Nodes Time [s] Total vCPU, or vGPU Time [hrs]
------ ------------ --------- ------- -------- ------------------------------
251872 eric.bylaska bsc120c 1 623 20.767
# MYMACHINENAME: Eric Bylaska - aqe :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.